HEADER ISOMERASE 22-DEC-09 3L5P
TITLE CRYSTAL STRUCTURE OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH
TITLE 2 IMIDAZOPYRIDAZINOL INHIBITOR AT 1.80A RESOLUTION
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MACROPHAGE MIGRATION INHIBITORY FACTOR;
COMPND 3 CHAIN: A, B, C;
COMPND 4 SYNONYM: MIF, PHENYLPYRUVATE TAUTOMERASE, L-DOPACHROME TAUTOMERASE,
COMPND 5 L-DOPACHROME ISOMERASE, GLYCOSYLATION-INHIBITING FACTOR, GIF;
COMPND 6 EC: 5.3.2.1, 5.3.3.12;
COMPND 7 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: GLIF, MIF, MMIF;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET22B
KEYWDS PROTEIN-LIGAND COMPLEX, CYTOKINE, CYTOPLASM, IMMUNE RESPONSE,
KEYWDS 2 INFLAMMATORY RESPONSE, INNATE IMMUNITY, ISOMERASE, PHOSPHOPROTEIN,
KEYWDS 3 SECRETED, ACETYLATION
EXPDTA X-RAY DIFFRACTION
AUTHOR L.MCLEAN,Y.ZHANG
REVDAT 3 06-SEP-23 3L5P 1 REMARK SEQADV
REVDAT 2 01-NOV-17 3L5P 1 REMARK
REVDAT 1 09-MAR-10 3L5P 0
JRNL AUTH L.R.MCLEAN,Y.ZHANG,H.LI,Y.M.CHOI,Z.HAN,R.J.VAZ,Y.LI
JRNL TITL FRAGMENT SCREENING OF INHIBITORS FOR MIF TAUTOMERASE REVEALS
JRNL TITL 2 A CRYPTIC SURFACE BINDING SITE.
JRNL REF BIOORG.MED.CHEM.LETT. V. 20 1821 2010
JRNL REFN ISSN 0960-894X
JRNL PMID 20185308
JRNL DOI 10.1016/J.BMCL.2010.02.009
REMARK 2
REMARK 2 RESOLUTION. 1.80 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-
REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,
REMARK 3 : READ,RICE,SIMONSON,WARREN
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 31.70
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 1085229.000
REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000
REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 96.1
REMARK 3 NUMBER OF REFLECTIONS : 37235
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) : 0.199
REMARK 3 R VALUE (WORKING SET) : 0.198
REMARK 3 FREE R VALUE : 0.221
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000
REMARK 3 FREE R VALUE TEST SET COUNT : 1854
REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.005
REMARK 3
REMARK 3 FIT/AGREEMENT OF MODEL WITH ALL DATA.
REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.2010
REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.2000
REMARK 3 FREE R VALUE (NO CUTOFF) : 0.222
REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 5.000
REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 1893
REMARK 3 ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0050
REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 37977
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 6
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.80
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.91
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 81.90
REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 4924
REMARK 3 BIN R VALUE (WORKING SET) : 0.2980
REMARK 3 BIN FREE R VALUE : 0.3120
REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 5.20
REMARK 3 BIN FREE R VALUE TEST SET COUNT : 268
REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.019
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 2662
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 41
REMARK 3 SOLVENT ATOMS : 244
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 20.44
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 2.17000
REMARK 3 B22 (A**2) : -1.27000
REMARK 3 B33 (A**2) : -0.89000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.19
REMARK 3 ESD FROM SIGMAA (A) : 0.13
REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00
REMARK 3
REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.22
REMARK 3 ESD FROM C-V SIGMAA (A) : 0.14
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 BOND LENGTHS (A) : 0.004
REMARK 3 BOND ANGLES (DEGREES) : 0.800
REMARK 3 DIHEDRAL ANGLES (DEGREES) : 20.90
REMARK 3 IMPROPER ANGLES (DEGREES) : 2.070
REMARK 3
REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
REMARK 3 MAIN-CHAIN BOND (A**2) : 1.140 ; 1.500
REMARK 3 MAIN-CHAIN ANGLE (A**2) : 1.600 ; 2.000
REMARK 3 SIDE-CHAIN BOND (A**2) : 2.140 ; 2.000
REMARK 3 SIDE-CHAIN ANGLE (A**2) : 3.150 ; 2.500
REMARK 3
REMARK 3 BULK SOLVENT MODELING.
REMARK 3 METHOD USED : FLAT MODEL
REMARK 3 KSOL : 0.39
REMARK 3 BSOL : 56.14
REMARK 3
REMARK 3 NCS MODEL : NULL
REMARK 3
REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT
REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL
REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL
REMARK 3
REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM
REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM
REMARK 3 PARAMETER FILE 3 : ION.PARAM
REMARK 3 PARAMETER FILE 4 : 428.PAR
REMARK 3 PARAMETER FILE 5 : NULL
REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP
REMARK 3 TOPOLOGY FILE 2 : WATER.TOP
REMARK 3 TOPOLOGY FILE 3 : ION.TOP
REMARK 3 TOPOLOGY FILE 4 : 428.TOP
REMARK 3 TOPOLOGY FILE 5 : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 3L5P COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-JAN-10.
REMARK 100 THE DEPOSITION ID IS D_1000056865.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 17-MAY-06
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 6.5
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 RUH3R
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : XENOCS FOX 2D
REMARK 200
REMARK 200 DETECTOR TYPE : IMAGE PLATE
REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IV++
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO
REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 38035
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.800
REMARK 200 RESOLUTION RANGE LOW (A) : 50.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 98.2
REMARK 200 DATA REDUNDANCY : 4.400
REMARK 200 R MERGE (I) : 0.06600
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 20.8000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.86
REMARK 200 COMPLETENESS FOR SHELL (%) : 86.1
REMARK 200 DATA REDUNDANCY IN SHELL : 2.30
REMARK 200 R MERGE FOR SHELL (I) : 0.27800
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: MOLREP
REMARK 200 STARTING MODEL: PDB ENTRY 1GCZ
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 51.52
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.54
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.6 M AMMONIUM SULFATE, 0.1 M HEPES,
REMARK 280 PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X+1/2,-Y,Z+1/2
REMARK 290 3555 -X,Y+1/2,-Z+1/2
REMARK 290 4555 X+1/2,-Y+1/2,-Z
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 33.83750
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 44.50450
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 33.92700
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 44.50450
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 33.83750
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 33.92700
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
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: TRIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 7970 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 14020 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -55.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C
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 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 LEU A 115
REMARK 465 GLU A 116
REMARK 465 HIS A 117
REMARK 465 HIS A 118
REMARK 465 HIS A 119
REMARK 465 HIS A 120
REMARK 465 HIS A 121
REMARK 465 HIS A 122
REMARK 465 HIS B 118
REMARK 465 HIS B 119
REMARK 465 HIS B 120
REMARK 465 HIS B 121
REMARK 465 HIS B 122
REMARK 465 HIS C 119
REMARK 465 HIS C 120
REMARK 465 HIS C 121
REMARK 465 HIS C 122
REMARK 480
REMARK 480 ZERO OCCUPANCY ATOM
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 480 M RES C SSEQI ATOMS
REMARK 480 SER A 60 CA CB OG
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 SER B 111 -153.08 -146.06
REMARK 500 SER C 111 -154.91 -145.52
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 428 A 123
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 124
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC3
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL B 123
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC4
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 124
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC5
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 123
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC6
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 124
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 3L5R RELATED DB: PDB
REMARK 900 RELATED ID: 3L5S RELATED DB: PDB
REMARK 900 RELATED ID: 3L5T RELATED DB: PDB
REMARK 900 RELATED ID: 3L5U RELATED DB: PDB
REMARK 900 RELATED ID: 3L5V RELATED DB: PDB
DBREF 3L5P A 1 114 UNP P14174 MIF_HUMAN 2 115
DBREF 3L5P B 1 114 UNP P14174 MIF_HUMAN 2 115
DBREF 3L5P C 1 114 UNP P14174 MIF_HUMAN 2 115
SEQADV 3L5P LEU A 115 UNP P14174 EXPRESSION TAG
SEQADV 3L5P GLU A 116 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS A 117 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS A 118 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS A 119 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS A 120 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS A 121 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS A 122 UNP P14174 EXPRESSION TAG
SEQADV 3L5P LEU B 115 UNP P14174 EXPRESSION TAG
SEQADV 3L5P GLU B 116 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS B 117 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS B 118 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS B 119 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS B 120 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS B 121 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS B 122 UNP P14174 EXPRESSION TAG
SEQADV 3L5P LEU C 115 UNP P14174 EXPRESSION TAG
SEQADV 3L5P GLU C 116 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS C 117 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS C 118 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS C 119 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS C 120 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS C 121 UNP P14174 EXPRESSION TAG
SEQADV 3L5P HIS C 122 UNP P14174 EXPRESSION TAG
SEQRES 1 A 122 PRO MET PHE ILE VAL ASN THR ASN VAL PRO ARG ALA SER
SEQRES 2 A 122 VAL PRO ASP GLY PHE LEU SER GLU LEU THR GLN GLN LEU
SEQRES 3 A 122 ALA GLN ALA THR GLY LYS PRO PRO GLN TYR ILE ALA VAL
SEQRES 4 A 122 HIS VAL VAL PRO ASP GLN LEU MET ALA PHE GLY GLY SER
SEQRES 5 A 122 SER GLU PRO CYS ALA LEU CYS SER LEU HIS SER ILE GLY
SEQRES 6 A 122 LYS ILE GLY GLY ALA GLN ASN ARG SER TYR SER LYS LEU
SEQRES 7 A 122 LEU CYS GLY LEU LEU ALA GLU ARG LEU ARG ILE SER PRO
SEQRES 8 A 122 ASP ARG VAL TYR ILE ASN TYR TYR ASP MET ASN ALA ALA
SEQRES 9 A 122 ASN VAL GLY TRP ASN ASN SER THR PHE ALA LEU GLU HIS
SEQRES 10 A 122 HIS HIS HIS HIS HIS
SEQRES 1 B 122 PRO MET PHE ILE VAL ASN THR ASN VAL PRO ARG ALA SER
SEQRES 2 B 122 VAL PRO ASP GLY PHE LEU SER GLU LEU THR GLN GLN LEU
SEQRES 3 B 122 ALA GLN ALA THR GLY LYS PRO PRO GLN TYR ILE ALA VAL
SEQRES 4 B 122 HIS VAL VAL PRO ASP GLN LEU MET ALA PHE GLY GLY SER
SEQRES 5 B 122 SER GLU PRO CYS ALA LEU CYS SER LEU HIS SER ILE GLY
SEQRES 6 B 122 LYS ILE GLY GLY ALA GLN ASN ARG SER TYR SER LYS LEU
SEQRES 7 B 122 LEU CYS GLY LEU LEU ALA GLU ARG LEU ARG ILE SER PRO
SEQRES 8 B 122 ASP ARG VAL TYR ILE ASN TYR TYR ASP MET ASN ALA ALA
SEQRES 9 B 122 ASN VAL GLY TRP ASN ASN SER THR PHE ALA LEU GLU HIS
SEQRES 10 B 122 HIS HIS HIS HIS HIS
SEQRES 1 C 122 PRO MET PHE ILE VAL ASN THR ASN VAL PRO ARG ALA SER
SEQRES 2 C 122 VAL PRO ASP GLY PHE LEU SER GLU LEU THR GLN GLN LEU
SEQRES 3 C 122 ALA GLN ALA THR GLY LYS PRO PRO GLN TYR ILE ALA VAL
SEQRES 4 C 122 HIS VAL VAL PRO ASP GLN LEU MET ALA PHE GLY GLY SER
SEQRES 5 C 122 SER GLU PRO CYS ALA LEU CYS SER LEU HIS SER ILE GLY
SEQRES 6 C 122 LYS ILE GLY GLY ALA GLN ASN ARG SER TYR SER LYS LEU
SEQRES 7 C 122 LEU CYS GLY LEU LEU ALA GLU ARG LEU ARG ILE SER PRO
SEQRES 8 C 122 ASP ARG VAL TYR ILE ASN TYR TYR ASP MET ASN ALA ALA
SEQRES 9 C 122 ASN VAL GLY TRP ASN ASN SER THR PHE ALA LEU GLU HIS
SEQRES 10 C 122 HIS HIS HIS HIS HIS
HET 428 A 123 13
HET GOL A 124 6
HET GOL B 123 6
HET SO4 B 124 5
HET GOL C 123 6
HET SO4 C 124 5
HETNAM 428 2-(1-METHYLETHYL)IMIDAZO[1,2-B]PYRIDAZIN-6-OL
HETNAM GOL GLYCEROL
HETNAM SO4 SULFATE ION
HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL
FORMUL 4 428 C9 H11 N3 O
FORMUL 5 GOL 3(C3 H8 O3)
FORMUL 7 SO4 2(O4 S 2-)
FORMUL 10 HOH *244(H2 O)
HELIX 1 1 PRO A 10 VAL A 14 5 5
HELIX 2 2 GLY A 17 GLY A 31 1 15
HELIX 3 3 PRO A 33 TYR A 36 5 4
HELIX 4 4 GLY A 68 ARG A 88 1 21
HELIX 5 5 SER A 90 ASP A 92 5 3
HELIX 6 6 ASN A 102 ALA A 104 5 3
HELIX 7 7 PRO B 10 VAL B 14 5 5
HELIX 8 8 GLY B 17 GLY B 31 1 15
HELIX 9 9 PRO B 33 TYR B 36 5 4
HELIX 10 10 GLY B 68 ARG B 88 1 21
HELIX 11 11 SER B 90 ASP B 92 5 3
HELIX 12 12 ASN B 102 ALA B 104 5 3
HELIX 13 13 PRO C 10 VAL C 14 5 5
HELIX 14 14 GLY C 17 GLY C 31 1 15
HELIX 15 15 PRO C 33 TYR C 36 5 4
HELIX 16 16 GLY C 68 ARG C 88 1 21
HELIX 17 17 SER C 90 ASP C 92 5 3
HELIX 18 18 ASN C 102 ALA C 104 5 3
SHEET 1 A 7 SER B 111 THR B 112 0
SHEET 2 A 7 VAL B 106 TRP B 108 -1 N TRP B 108 O SER B 111
SHEET 3 A 7 VAL A 94 ASP A 100 -1 N ILE A 96 O GLY B 107
SHEET 4 A 7 ALA A 57 SER A 63 1 N CYS A 59 O TYR A 95
SHEET 5 A 7 MET A 2 THR A 7 -1 N MET A 2 O HIS A 62
SHEET 6 A 7 ALA A 38 VAL A 42 1 O VAL A 42 N VAL A 5
SHEET 7 A 7 LEU C 46 PHE C 49 -1 O LEU C 46 N VAL A 41
SHEET 1 B 7 LEU A 46 PHE A 49 0
SHEET 2 B 7 ALA B 38 VAL B 42 -1 O VAL B 41 N LEU A 46
SHEET 3 B 7 MET B 2 THR B 7 1 N VAL B 5 O VAL B 42
SHEET 4 B 7 ALA B 57 SER B 63 -1 O LEU B 58 N ASN B 6
SHEET 5 B 7 VAL B 94 ASP B 100 1 O TYR B 95 N CYS B 59
SHEET 6 B 7 VAL C 106 TRP C 108 -1 O GLY C 107 N ILE B 96
SHEET 7 B 7 SER C 111 THR C 112 -1 O SER C 111 N TRP C 108
SHEET 1 C 7 SER A 111 THR A 112 0
SHEET 2 C 7 VAL A 106 TRP A 108 -1 N TRP A 108 O SER A 111
SHEET 3 C 7 VAL C 94 ASP C 100 -1 O ILE C 96 N GLY A 107
SHEET 4 C 7 ALA C 57 SER C 63 1 N CYS C 59 O TYR C 95
SHEET 5 C 7 MET C 2 THR C 7 -1 N ASN C 6 O LEU C 58
SHEET 6 C 7 ALA C 38 VAL C 42 1 O VAL C 42 N VAL C 5
SHEET 7 C 7 LEU B 46 PHE B 49 -1 N ALA B 48 O VAL C 39
SITE 1 AC1 9 GLN A 35 TYR A 36 TRP A 108 PHE A 113
SITE 2 AC1 9 GOL A 124 HOH A 127 HOH A 181 GLU B 54
SITE 3 AC1 9 TYR C 95
SITE 1 AC2 8 PRO A 1 MET A 2 HIS A 62 SER A 63
SITE 2 AC2 8 428 A 123 HOH A 181 TYR C 95 ASN C 97
SITE 1 AC3 8 ASN A 97 PRO B 1 MET B 2 HIS B 62
SITE 2 AC3 8 SER B 63 ILE B 64 VAL B 106 HOH B 188
SITE 1 AC4 2 ARG A 11 HIS B 117
SITE 1 AC5 8 TYR B 95 ASN B 97 HOH B 233 PRO C 1
SITE 2 AC5 8 MET C 2 HIS C 62 SER C 63 HOH C 147
SITE 1 AC6 3 ARG B 11 HIS C 117 HIS C 118
CRYST1 67.675 67.854 89.009 90.00 90.00 90.00 P 21 21 21 12
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 0.014777 0.000000 0.000000 0.00000
SCALE2 0.000000 0.014738 0.000000 0.00000
SCALE3 0.000000 0.000000 0.011235 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
