HEADER TRANSFERASE/TRANSFERASE INHIBITOR 15-MAR-11 3R30
TITLE MK2 KINASE BOUND TO COMPOUND 2
CAVEAT 3R30 CHIRALITY ERROR AT CA OF ASN A 75
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MAP KINASE-ACTIVATED PROTEIN KINASE 2;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: KINASE DOMAIN, UNP RESIDUES 46-364;
COMPND 5 SYNONYM: MAPK-ACTIVATED PROTEIN KINASE 2, MAPKAP KINASE 2, MAPKAPK-2,
COMPND 6 MK2;
COMPND 7 EC: 2.7.11.1;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: MAPKAPK2;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: TUNER (DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID
KEYWDS KINASE DOMAIN WITH BOUND INHIBITOR, KINASE DOMAIN,
KEYWDS 2 PHOSPHOTRANSFERASE, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
EXPDTA X-RAY DIFFRACTION
AUTHOR A.OUBRIE,M.FISHER
REVDAT 3 21-FEB-24 3R30 1 REMARK
REVDAT 2 13-JUL-11 3R30 1 JRNL
REVDAT 1 25-MAY-11 3R30 0
JRNL AUTH T.BARF,A.KAPTEIN,S.WILDE,R.HEIJDEN,R.SOMEREN,D.DEMONT,
JRNL AUTH 2 C.SCHULTZ-FADEMRECHT,J.VERSTEEGH,M.ZEELAND,N.SEEGERS,
JRNL AUTH 3 B.KAZEMIER,B.KAR,M.HOEK,J.ROOS,H.KLOP,R.SMEETS,C.HOFSTRA,
JRNL AUTH 4 J.HORNBERG,A.OUBRIE
JRNL TITL STRUCTURE-BASED LEAD IDENTIFICATION OF ATP-COMPETITIVE MK2
JRNL TITL 2 INHIBITORS.
JRNL REF BIOORG.MED.CHEM.LETT. V. 21 3818 2011
JRNL REFN ISSN 0960-894X
JRNL PMID 21565500
JRNL DOI 10.1016/J.BMCL.2011.04.018
REMARK 2
REMARK 2 RESOLUTION. 3.20 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.5.0102
REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,
REMARK 3 : NICHOLLS,WINN,LONG,VAGIN
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.20
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 29.25
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 100.0
REMARK 3 NUMBER OF REFLECTIONS : 11977
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE (WORKING + TEST SET) : 0.284
REMARK 3 R VALUE (WORKING SET) : 0.279
REMARK 3 FREE R VALUE : 0.332
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.800
REMARK 3 FREE R VALUE TEST SET COUNT : 1176
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 20
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 3.20
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 3.28
REMARK 3 REFLECTION IN BIN (WORKING SET) : 765
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 100.0
REMARK 3 BIN R VALUE (WORKING SET) : 0.3170
REMARK 3 BIN FREE R VALUE SET COUNT : 88
REMARK 3 BIN FREE R VALUE : 0.3630
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 2011
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 27
REMARK 3 SOLVENT ATOMS : 0
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 62.53
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : NULL
REMARK 3 B22 (A**2) : NULL
REMARK 3 B33 (A**2) : NULL
REMARK 3 B12 (A**2) : NULL
REMARK 3 B13 (A**2) : NULL
REMARK 3 B23 (A**2) : NULL
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): NULL
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.480
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.346
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 43.283
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.864
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.807
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 2107 ; 0.015 ; 0.022
REMARK 3 BOND LENGTHS OTHERS (A): 1356 ; 0.001 ; 0.020
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 2867 ; 1.537 ; 1.979
REMARK 3 BOND ANGLES OTHERS (DEGREES): 3333 ; 1.046 ; 3.000
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 264 ; 6.198 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 83 ;36.334 ;25.060
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 339 ;16.528 ;15.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 7 ;13.493 ;15.000
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 332 ; 0.203 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 2326 ; 0.005 ; 0.021
REMARK 3 GENERAL PLANES OTHERS (A): 398 ; 0.001 ; 0.020
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 1336 ; 0.429 ; 1.500
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 535 ; 0.066 ; 1.500
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 2145 ; 0.859 ; 2.000
REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 771 ; 1.419 ; 3.000
REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 722 ; 2.522 ; 4.500
REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 NCS RESTRAINTS STATISTICS
REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 3
REMARK 3
REMARK 3 TLS GROUP : 1
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 46 A 152
REMARK 3 ORIGIN FOR THE GROUP (A): 13.5300 21.6540 39.1790
REMARK 3 T TENSOR
REMARK 3 T11: 0.1259 T22: 0.1532
REMARK 3 T33: 0.1212 T12: -0.0908
REMARK 3 T13: -0.0302 T23: -0.0200
REMARK 3 L TENSOR
REMARK 3 L11: 5.7853 L22: 2.1136
REMARK 3 L33: 3.8153 L12: -1.3951
REMARK 3 L13: 1.3467 L23: 0.5496
REMARK 3 S TENSOR
REMARK 3 S11: -0.1049 S12: -0.1833 S13: -0.1404
REMARK 3 S21: 0.1429 S22: 0.0843 S23: 0.2509
REMARK 3 S31: 0.4089 S32: -0.3956 S33: 0.0207
REMARK 3
REMARK 3 TLS GROUP : 2
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 159 A 215
REMARK 3 ORIGIN FOR THE GROUP (A): -2.9550 24.7610 38.3460
REMARK 3 T TENSOR
REMARK 3 T11: 0.0597 T22: 0.2833
REMARK 3 T33: 0.1898 T12: -0.0899
REMARK 3 T13: -0.0372 T23: -0.0116
REMARK 3 L TENSOR
REMARK 3 L11: 5.7652 L22: 5.3487
REMARK 3 L33: 5.4796 L12: -1.1798
REMARK 3 L13: 2.6061 L23: 0.3638
REMARK 3 S TENSOR
REMARK 3 S11: -0.0544 S12: -0.6467 S13: -0.0085
REMARK 3 S21: 0.1700 S22: -0.0248 S23: 0.2986
REMARK 3 S31: 0.0145 S32: -0.4662 S33: 0.0791
REMARK 3
REMARK 3 TLS GROUP : 3
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 232 A 345
REMARK 3 ORIGIN FOR THE GROUP (A): -17.1660 21.9300 38.1520
REMARK 3 T TENSOR
REMARK 3 T11: 0.1635 T22: 0.5109
REMARK 3 T33: 0.4252 T12: -0.0863
REMARK 3 T13: -0.0425 T23: 0.0353
REMARK 3 L TENSOR
REMARK 3 L11: 6.5887 L22: 5.4595
REMARK 3 L33: 7.3772 L12: 0.4068
REMARK 3 L13: 0.2731 L23: -1.2077
REMARK 3 S TENSOR
REMARK 3 S11: 0.0858 S12: -0.7842 S13: 0.0287
REMARK 3 S21: 0.4595 S22: 0.1455 S23: 0.4539
REMARK 3 S31: -0.0481 S32: -0.4699 S33: -0.2312
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : BABINET MODEL WITH MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.40
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK 3 POSITIONS
REMARK 4
REMARK 4 3R30 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-MAR-11.
REMARK 100 THE DEPOSITION ID IS D_1000064424.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 14-AUG-06
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 5.0
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : N
REMARK 200 RADIATION SOURCE : ROTATING ANODE
REMARK 200 BEAMLINE : NULL
REMARK 200 X-RAY GENERATOR MODEL : RIGAKU MICROMAX-007 HF
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.54
REMARK 200 MONOCHROMATOR : VARIMAX-HF
REMARK 200 OPTICS : MIRRORS
REMARK 200
REMARK 200 DETECTOR TYPE : IMAGE PLATE
REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IV++
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : CRYSTALCLEAR
REMARK 200 DATA SCALING SOFTWARE : CRYSTALCLEAR
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 20639
REMARK 200 RESOLUTION RANGE HIGH (A) : 3.200
REMARK 200 RESOLUTION RANGE LOW (A) : 29.850
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 94.1
REMARK 200 DATA REDUNDANCY : 8.430
REMARK 200 R MERGE (I) : 0.22800
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.20
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.31
REMARK 200 COMPLETENESS FOR SHELL (%) : 94.7
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : 0.75600
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 2.400
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 73.19
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.59
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.8 M SODIUM MALONATE, PH 5.0, VAPOR
REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 293K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: F 41 3 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y+1/2,Z+1/2
REMARK 290 3555 -X+1/2,Y+1/2,-Z
REMARK 290 4555 X+1/2,-Y,-Z+1/2
REMARK 290 5555 Z,X,Y
REMARK 290 6555 Z+1/2,-X,-Y+1/2
REMARK 290 7555 -Z,-X+1/2,Y+1/2
REMARK 290 8555 -Z+1/2,X+1/2,-Y
REMARK 290 9555 Y,Z,X
REMARK 290 10555 -Y+1/2,Z+1/2,-X
REMARK 290 11555 Y+1/2,-Z,-X+1/2
REMARK 290 12555 -Y,-Z+1/2,X+1/2
REMARK 290 13555 Y+3/4,X+1/4,-Z+3/4
REMARK 290 14555 -Y+1/4,-X+1/4,-Z+1/4
REMARK 290 15555 Y+1/4,-X+3/4,Z+3/4
REMARK 290 16555 -Y+3/4,X+3/4,Z+1/4
REMARK 290 17555 X+3/4,Z+1/4,-Y+3/4
REMARK 290 18555 -X+3/4,Z+3/4,Y+1/4
REMARK 290 19555 -X+1/4,-Z+1/4,-Y+1/4
REMARK 290 20555 X+1/4,-Z+3/4,Y+3/4
REMARK 290 21555 Z+3/4,Y+1/4,-X+3/4
REMARK 290 22555 Z+1/4,-Y+3/4,X+3/4
REMARK 290 23555 -Z+3/4,Y+3/4,X+1/4
REMARK 290 24555 -Z+1/4,-Y+1/4,-X+1/4
REMARK 290 25555 X,Y+1/2,Z+1/2
REMARK 290 26555 -X,-Y,Z
REMARK 290 27555 -X+1/2,Y,-Z+1/2
REMARK 290 28555 X+1/2,-Y+1/2,-Z
REMARK 290 29555 Z,X+1/2,Y+1/2
REMARK 290 30555 Z+1/2,-X+1/2,-Y
REMARK 290 31555 -Z,-X,Y
REMARK 290 32555 -Z+1/2,X,-Y+1/2
REMARK 290 33555 Y,Z+1/2,X+1/2
REMARK 290 34555 -Y+1/2,Z,-X+1/2
REMARK 290 35555 Y+1/2,-Z+1/2,-X
REMARK 290 36555 -Y,-Z,X
REMARK 290 37555 Y+3/4,X+3/4,-Z+1/4
REMARK 290 38555 -Y+1/4,-X+3/4,-Z+3/4
REMARK 290 39555 Y+1/4,-X+1/4,Z+1/4
REMARK 290 40555 -Y+3/4,X+1/4,Z+3/4
REMARK 290 41555 X+3/4,Z+3/4,-Y+1/4
REMARK 290 42555 -X+3/4,Z+1/4,Y+3/4
REMARK 290 43555 -X+1/4,-Z+3/4,-Y+3/4
REMARK 290 44555 X+1/4,-Z+1/4,Y+1/4
REMARK 290 45555 Z+3/4,Y+3/4,-X+1/4
REMARK 290 46555 Z+1/4,-Y+1/4,X+1/4
REMARK 290 47555 -Z+3/4,Y+1/4,X+3/4
REMARK 290 48555 -Z+1/4,-Y+3/4,-X+3/4
REMARK 290 49555 X+1/2,Y,Z+1/2
REMARK 290 50555 -X+1/2,-Y+1/2,Z
REMARK 290 51555 -X,Y+1/2,-Z+1/2
REMARK 290 52555 X,-Y,-Z
REMARK 290 53555 Z+1/2,X,Y+1/2
REMARK 290 54555 Z,-X,-Y
REMARK 290 55555 -Z+1/2,-X+1/2,Y
REMARK 290 56555 -Z,X+1/2,-Y+1/2
REMARK 290 57555 Y+1/2,Z,X+1/2
REMARK 290 58555 -Y,Z+1/2,-X+1/2
REMARK 290 59555 Y,-Z,-X
REMARK 290 60555 -Y+1/2,-Z+1/2,X
REMARK 290 61555 Y+1/4,X+1/4,-Z+1/4
REMARK 290 62555 -Y+3/4,-X+1/4,-Z+3/4
REMARK 290 63555 Y+3/4,-X+3/4,Z+1/4
REMARK 290 64555 -Y+1/4,X+3/4,Z+3/4
REMARK 290 65555 X+1/4,Z+1/4,-Y+1/4
REMARK 290 66555 -X+1/4,Z+3/4,Y+3/4
REMARK 290 67555 -X+3/4,-Z+1/4,-Y+3/4
REMARK 290 68555 X+3/4,-Z+3/4,Y+1/4
REMARK 290 69555 Z+1/4,Y+1/4,-X+1/4
REMARK 290 70555 Z+3/4,-Y+3/4,X+1/4
REMARK 290 71555 -Z+1/4,Y+3/4,X+3/4
REMARK 290 72555 -Z+3/4,-Y+1/4,-X+3/4
REMARK 290 73555 X+1/2,Y+1/2,Z
REMARK 290 74555 -X+1/2,-Y,Z+1/2
REMARK 290 75555 -X,Y,-Z
REMARK 290 76555 X,-Y+1/2,-Z+1/2
REMARK 290 77555 Z+1/2,X+1/2,Y
REMARK 290 78555 Z,-X+1/2,-Y+1/2
REMARK 290 79555 -Z+1/2,-X,Y+1/2
REMARK 290 80555 -Z,X,-Y
REMARK 290 81555 Y+1/2,Z+1/2,X
REMARK 290 82555 -Y,Z,-X
REMARK 290 83555 Y,-Z+1/2,-X+1/2
REMARK 290 84555 -Y+1/2,-Z,X+1/2
REMARK 290 85555 Y+1/4,X+3/4,-Z+3/4
REMARK 290 86555 -Y+3/4,-X+3/4,-Z+1/4
REMARK 290 87555 Y+3/4,-X+1/4,Z+3/4
REMARK 290 88555 -Y+1/4,X+1/4,Z+1/4
REMARK 290 89555 X+1/4,Z+3/4,-Y+3/4
REMARK 290 90555 -X+1/4,Z+1/4,Y+1/4
REMARK 290 91555 -X+3/4,-Z+3/4,-Y+1/4
REMARK 290 92555 X+3/4,-Z+1/4,Y+3/4
REMARK 290 93555 Z+1/4,Y+3/4,-X+3/4
REMARK 290 94555 Z+3/4,-Y+1/4,X+3/4
REMARK 290 95555 -Z+1/4,Y+1/4,X+1/4
REMARK 290 96555 -Z+3/4,-Y+3/4,-X+1/4
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY1 5 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 5 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 5 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 6 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY2 6 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 6 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY1 7 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 7 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY3 7 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY1 8 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY2 8 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY3 8 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 9 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 9 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 9 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 10 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY2 10 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY3 10 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 11 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY2 11 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 11 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY1 12 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 12 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY3 12 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY1 13 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY2 13 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY3 13 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY1 14 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY2 14 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY3 14 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY1 15 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY2 15 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY3 15 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY1 16 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY2 16 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY3 16 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY1 17 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY2 17 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY3 17 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY1 18 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY2 18 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY3 18 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY1 19 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY2 19 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY3 19 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY1 20 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY2 20 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY3 20 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY1 21 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY2 21 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY3 21 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY1 22 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY2 22 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY3 22 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY1 23 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY2 23 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY3 23 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY1 24 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY2 24 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY3 24 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY1 25 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 25 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY3 25 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY1 26 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 26 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 26 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 27 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY2 27 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 27 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY1 28 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY2 28 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY3 28 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 29 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 29 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY3 29 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY1 30 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY2 30 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY3 30 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 31 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 31 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 31 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 32 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY2 32 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 32 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY1 33 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 33 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY3 33 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY1 34 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY2 34 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 34 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY1 35 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY2 35 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY3 35 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 36 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 36 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 36 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 37 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY2 37 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY3 37 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY1 38 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY2 38 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY3 38 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY1 39 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY2 39 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY3 39 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY1 40 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY2 40 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY3 40 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY1 41 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY2 41 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY3 41 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY1 42 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY2 42 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY3 42 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY1 43 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY2 43 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY3 43 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY1 44 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY2 44 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY3 44 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY1 45 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY2 45 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY3 45 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY1 46 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY2 46 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY3 46 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY1 47 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY2 47 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY3 47 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY1 48 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY2 48 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY3 48 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY1 49 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY2 49 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 49 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY1 50 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY2 50 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY3 50 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 51 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 51 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY3 51 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY1 52 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 52 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 52 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 53 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY2 53 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 53 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY1 54 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 54 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 54 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 55 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY2 55 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY3 55 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 56 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 56 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY3 56 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY1 57 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY2 57 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 57 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY1 58 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 58 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY3 58 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY1 59 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 59 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 59 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 60 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY2 60 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY3 60 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 61 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY2 61 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY3 61 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY1 62 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY2 62 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY3 62 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY1 63 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY2 63 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY3 63 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY1 64 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY2 64 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY3 64 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY1 65 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY2 65 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY3 65 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY1 66 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY2 66 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY3 66 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY1 67 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY2 67 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY3 67 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY1 68 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY2 68 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY3 68 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY1 69 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY2 69 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY3 69 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY1 70 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY2 70 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY3 70 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY1 71 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY2 71 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY3 71 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY1 72 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY2 72 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY3 72 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY1 73 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY2 73 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY3 73 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 74 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY2 74 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 74 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY1 75 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 75 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 75 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 76 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 76 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY3 76 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY1 77 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY2 77 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY3 77 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY1 78 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY2 78 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY3 78 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY1 79 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY2 79 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 79 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY1 80 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY2 80 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY3 80 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY1 81 0.000000 1.000000 0.000000 126.64850
REMARK 290 SMTRY2 81 0.000000 0.000000 1.000000 126.64850
REMARK 290 SMTRY3 81 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 82 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY2 82 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY3 82 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY1 83 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY2 83 0.000000 0.000000 -1.000000 126.64850
REMARK 290 SMTRY3 83 -1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY1 84 0.000000 -1.000000 0.000000 126.64850
REMARK 290 SMTRY2 84 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY3 84 1.000000 0.000000 0.000000 126.64850
REMARK 290 SMTRY1 85 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY2 85 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY3 85 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY1 86 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY2 86 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY3 86 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY1 87 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY2 87 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY3 87 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY1 88 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY2 88 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY3 88 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY1 89 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY2 89 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY3 89 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY1 90 -1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY2 90 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY3 90 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY1 91 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY2 91 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY3 91 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY1 92 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY2 92 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY3 92 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY1 93 0.000000 0.000000 1.000000 63.32425
REMARK 290 SMTRY2 93 0.000000 1.000000 0.000000 189.97275
REMARK 290 SMTRY3 93 -1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY1 94 0.000000 0.000000 1.000000 189.97275
REMARK 290 SMTRY2 94 0.000000 -1.000000 0.000000 63.32425
REMARK 290 SMTRY3 94 1.000000 0.000000 0.000000 189.97275
REMARK 290 SMTRY1 95 0.000000 0.000000 -1.000000 63.32425
REMARK 290 SMTRY2 95 0.000000 1.000000 0.000000 63.32425
REMARK 290 SMTRY3 95 1.000000 0.000000 0.000000 63.32425
REMARK 290 SMTRY1 96 0.000000 0.000000 -1.000000 189.97275
REMARK 290 SMTRY2 96 0.000000 -1.000000 0.000000 189.97275
REMARK 290 SMTRY3 96 -1.000000 0.000000 0.000000 63.32425
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2, 3
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 2
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 3670 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 37870 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -24.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT1 2 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT2 2 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT3 2 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT1 3 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT2 3 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT3 3 1.000000 0.000000 0.000000 0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 3
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 3330 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 38210 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -18.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT1 2 0.000000 0.000000 -1.000000 0.00000
REMARK 350 BIOMT2 2 -1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT3 2 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT1 3 0.000000 -1.000000 0.000000 0.00000
REMARK 350 BIOMT2 3 0.000000 0.000000 1.000000 0.00000
REMARK 350 BIOMT3 3 -1.000000 0.000000 0.000000 0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 ASN A 75
REMARK 465 ARG A 153
REMARK 465 GLY A 154
REMARK 465 ASP A 155
REMARK 465 GLN A 156
REMARK 465 ALA A 157
REMARK 465 PHE A 158
REMARK 465 SER A 216
REMARK 465 HIS A 217
REMARK 465 ASN A 218
REMARK 465 SER A 219
REMARK 465 LEU A 220
REMARK 465 THR A 221
REMARK 465 THR A 222
REMARK 465 PRO A 223
REMARK 465 CYS A 224
REMARK 465 TYR A 225
REMARK 465 THR A 226
REMARK 465 PRO A 227
REMARK 465 TYR A 228
REMARK 465 TYR A 229
REMARK 465 VAL A 230
REMARK 465 ALA A 231
REMARK 465 GLY A 236
REMARK 465 PRO A 237
REMARK 465 GLU A 238
REMARK 465 LYS A 239
REMARK 465 TYR A 240
REMARK 465 ASN A 266
REMARK 465 HIS A 267
REMARK 465 GLY A 268
REMARK 465 LEU A 269
REMARK 465 ALA A 270
REMARK 465 ILE A 271
REMARK 465 SER A 272
REMARK 465 PRO A 273
REMARK 465 LYS A 346
REMARK 465 GLU A 347
REMARK 465 ARG A 348
REMARK 465 TRP A 349
REMARK 465 GLU A 350
REMARK 465 ASP A 351
REMARK 465 VAL A 352
REMARK 465 LYS A 353
REMARK 465 GLU A 354
REMARK 465 GLU A 355
REMARK 465 MET A 356
REMARK 465 THR A 357
REMARK 465 SER A 358
REMARK 465 ALA A 359
REMARK 465 LEU A 360
REMARK 465 ALA A 361
REMARK 465 THR A 362
REMARK 465 MET A 363
REMARK 465 ARG A 364
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 470 I=INSERTION CODE):
REMARK 470 M RES CSSEQI ATOMS
REMARK 470 LYS A 64 CD CE NZ
REMARK 470 LEU A 72 CG CD1 CD2
REMARK 470 LYS A 77 CG CD CE NZ
REMARK 470 LYS A 89 CG CD CE NZ
REMARK 470 GLN A 96 CG CD OE1 NE2
REMARK 470 LYS A 100 CG CD CE NZ
REMARK 470 ARG A 102 CG CD NE CZ NH1 NH2
REMARK 470 ARG A 103 CG CD NE CZ NH1 NH2
REMARK 470 ARG A 131 CG CD NE CZ NH1 NH2
REMARK 470 ILE A 150 CG1 CG2 CD1
REMARK 470 ARG A 161 CG CD NE CZ NH1 NH2
REMARK 470 LYS A 168 CD CE NZ
REMARK 470 LYS A 197 CG CD CE NZ
REMARK 470 ARG A 198 CG CD NE CZ NH1 NH2
REMARK 470 ASN A 200 CG OD1 ND2
REMARK 470 LYS A 212 CG CD CE NZ
REMARK 470 TYR A 264 CG CD1 CD2 CE1 CE2 CZ OH
REMARK 470 MET A 275 CG SD CE
REMARK 470 LYS A 276 CG CD CE NZ
REMARK 470 ARG A 278 CG CD NE CZ NH1 NH2
REMARK 470 ARG A 280 CG CD NE CZ NH1 NH2
REMARK 470 GLU A 285 CG CD OE1 OE2
REMARK 470 GLU A 290 CG CD OE1 OE2
REMARK 470 GLU A 293 CG CD OE1 OE2
REMARK 470 LYS A 299 CG CD CE NZ
REMARK 470 LYS A 307 CD CE NZ
REMARK 470 LYS A 330 CG CD CE NZ
REMARK 470 HIS A 337 CG ND1 CD2 CE1 NE2
REMARK 470 ARG A 340 CG CD NE CZ NH1 NH2
REMARK 470 LYS A 343 CG CD CE NZ
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 GLN A 87 11.41 81.33
REMARK 500 TYR A 128 100.53 -162.24
REMARK 500 ARG A 185 -83.52 75.38
REMARK 500 ASP A 186 65.39 -67.46
REMARK 500 VAL A 187 46.50 -93.93
REMARK 500 ASP A 207 102.44 70.14
REMARK 500 LEU A 306 41.55 -99.34
REMARK 500 GLN A 333 48.92 -93.10
REMARK 500 HIS A 337 47.30 -95.17
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD2 A 1
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 3R2Y RELATED DB: PDB
REMARK 900 RELATED ID: 3R2B RELATED DB: PDB
REMARK 900 RELATED ID: 3R1N RELATED DB: PDB
DBREF 3R30 A 46 364 UNP P49137 MAPK2_HUMAN 46 364
SEQRES 1 A 319 PHE HIS VAL LYS SER GLY LEU GLN ILE LYS LYS ASN ALA
SEQRES 2 A 319 ILE ILE ASP ASP TYR LYS VAL THR SER GLN VAL LEU GLY
SEQRES 3 A 319 LEU GLY ILE ASN GLY LYS VAL LEU GLN ILE PHE ASN LYS
SEQRES 4 A 319 ARG THR GLN GLU LYS PHE ALA LEU LYS MET LEU GLN ASP
SEQRES 5 A 319 CYS PRO LYS ALA ARG ARG GLU VAL GLU LEU HIS TRP ARG
SEQRES 6 A 319 ALA SER GLN CYS PRO HIS ILE VAL ARG ILE VAL ASP VAL
SEQRES 7 A 319 TYR GLU ASN LEU TYR ALA GLY ARG LYS CYS LEU LEU ILE
SEQRES 8 A 319 VAL MET GLU CYS LEU ASP GLY GLY GLU LEU PHE SER ARG
SEQRES 9 A 319 ILE GLN ASP ARG GLY ASP GLN ALA PHE THR GLU ARG GLU
SEQRES 10 A 319 ALA SER GLU ILE MET LYS SER ILE GLY GLU ALA ILE GLN
SEQRES 11 A 319 TYR LEU HIS SER ILE ASN ILE ALA HIS ARG ASP VAL LYS
SEQRES 12 A 319 PRO GLU ASN LEU LEU TYR THR SER LYS ARG PRO ASN ALA
SEQRES 13 A 319 ILE LEU LYS LEU THR ASP PHE GLY PHE ALA LYS GLU THR
SEQRES 14 A 319 THR SER HIS ASN SER LEU THR THR PRO CYS TYR THR PRO
SEQRES 15 A 319 TYR TYR VAL ALA PRO GLU VAL LEU GLY PRO GLU LYS TYR
SEQRES 16 A 319 ASP LYS SER CYS ASP MET TRP SER LEU GLY VAL ILE MET
SEQRES 17 A 319 TYR ILE LEU LEU CYS GLY TYR PRO PRO PHE TYR SER ASN
SEQRES 18 A 319 HIS GLY LEU ALA ILE SER PRO GLY MET LYS THR ARG ILE
SEQRES 19 A 319 ARG MET GLY GLN TYR GLU PHE PRO ASN PRO GLU TRP SER
SEQRES 20 A 319 GLU VAL SER GLU GLU VAL LYS MET LEU ILE ARG ASN LEU
SEQRES 21 A 319 LEU LYS THR GLU PRO THR GLN ARG MET THR ILE THR GLU
SEQRES 22 A 319 PHE MET ASN HIS PRO TRP ILE MET GLN SER THR LYS VAL
SEQRES 23 A 319 PRO GLN THR PRO LEU HIS THR SER ARG VAL LEU LYS GLU
SEQRES 24 A 319 ASP LYS GLU ARG TRP GLU ASP VAL LYS GLU GLU MET THR
SEQRES 25 A 319 SER ALA LEU ALA THR MET ARG
HET CD2 A 1 27
HETNAM CD2 1-(2-AMINOETHYL)-3-[2-(QUINOLIN-3-YL)PYRIDIN-4-YL]-1H-
HETNAM 2 CD2 PYRAZOLE-5-CARBOXYLIC ACID
FORMUL 2 CD2 C20 H17 N5 O2
HELIX 1 1 ALA A 58 ASP A 61 5 4
HELIX 2 2 CYS A 98 SER A 112 1 15
HELIX 3 3 LEU A 146 GLN A 151 1 6
HELIX 4 4 THR A 159 ILE A 180 1 22
HELIX 5 5 LYS A 188 GLU A 190 5 3
HELIX 6 6 LYS A 242 GLY A 259 1 18
HELIX 7 7 GLY A 274 MET A 281 1 8
HELIX 8 8 SER A 295 LEU A 306 1 12
HELIX 9 9 GLU A 309 ARG A 313 5 5
HELIX 10 10 THR A 315 HIS A 322 1 8
HELIX 11 11 HIS A 322 GLN A 327 1 6
HELIX 12 12 HIS A 337 ASP A 345 1 9
SHEET 1 A 6 ILE A 54 LYS A 55 0
SHEET 2 A 6 ILE A 120 LEU A 127 1 O GLU A 125 N LYS A 55
SHEET 3 A 6 LYS A 132 GLU A 139 -1 O VAL A 137 N VAL A 121
SHEET 4 A 6 LYS A 89 GLN A 96 -1 N LYS A 93 O ILE A 136
SHEET 5 A 6 LYS A 77 ASN A 83 -1 N ILE A 81 O PHE A 90
SHEET 6 A 6 TYR A 63 LEU A 72 -1 N LEU A 70 O VAL A 78
SHEET 1 B 3 GLY A 144 GLU A 145 0
SHEET 2 B 3 LEU A 192 TYR A 194 -1 O TYR A 194 N GLY A 144
SHEET 3 B 3 LEU A 203 LEU A 205 -1 O LYS A 204 N LEU A 193
SHEET 1 C 2 ILE A 182 ALA A 183 0
SHEET 2 C 2 LYS A 212 GLU A 213 -1 O LYS A 212 N ALA A 183
CISPEP 1 ASN A 288 PRO A 289 0 9.68
SITE 1 AC1 10 LEU A 70 ALA A 91 LYS A 93 GLU A 139
SITE 2 AC1 10 CYS A 140 LEU A 141 GLU A 190 ASN A 191
SITE 3 AC1 10 LEU A 193 ASP A 207
CRYST1 253.297 253.297 253.297 90.00 90.00 90.00 F 41 3 2 96
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.003948 0.000000 0.000000 0.00000
SCALE2 0.000000 0.003948 0.000000 0.00000
SCALE3 0.000000 0.000000 0.003948 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
