HEADER HYDROLASE 11-FEB-13 3ZMI
TITLE STRUCTURE OF E.COLI RHOMBOID PROTEASE GLPG IN COMPLEX WITH MONOBACTAM
TITLE 2 L29
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: RHOMBOID PROTEASE GLPG;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: CORE TM DOMAIN, RESIDUES 92-270;
COMPND 5 SYNONYM: INTRAMEMBRANE SERINE PROTEASE;
COMPND 6 EC: 3.4.21.105;
COMPND 7 ENGINEERED: YES;
COMPND 8 OTHER_DETAILS: THE BETA LACTAM RING IS OPENED BY THE NUCLEOPHILIC
COMPND 9 ATTACK OF S201 ON C2-O1 TO FORM A COVALENT BOND
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_VARIANT: C41;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET
KEYWDS HYDROLASE, INTRA-MEMBRANE PROTEASE, ACYL ENZYME, BETA LACTAMS,
KEYWDS 2 ANTIBIOTIC
EXPDTA X-RAY DIFFRACTION
AUTHOR K.R.VINOTHKUMAR,O.A.PIERRAT,J.M.LARGE,M.FREEMAN
REVDAT 6 20-DEC-23 3ZMI 1 HETSYN
REVDAT 5 29-JUL-20 3ZMI 1 COMPND REMARK HETNAM LINK
REVDAT 5 2 1 SITE
REVDAT 4 27-FEB-19 3ZMI 1 JRNL REMARK LINK
REVDAT 3 28-AUG-13 3ZMI 1 JRNL
REVDAT 2 29-MAY-13 3ZMI 1 JRNL
REVDAT 1 22-MAY-13 3ZMI 0
JRNL AUTH K.R.VINOTHKUMAR,O.A.PIERRAT,J.M.LARGE,M.FREEMAN
JRNL TITL STRUCTURE OF RHOMBOID PROTEASE IN COMPLEX WITH BETA-LACTAM
JRNL TITL 2 INHIBITORS DEFINES THE S2' CAVITY.
JRNL REF STRUCTURE V. 21 1051 2013
JRNL REFN ISSN 0969-2126
JRNL PMID 23665170
JRNL DOI 10.1016/J.STR.2013.03.013
REMARK 2
REMARK 2 RESOLUTION. 2.20 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE)
REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN
REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,
REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,
REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,
REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON,
REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,
REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT
REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART
REMARK 3
REMARK 3 REFINEMENT TARGET : ML
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 44.87
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 99.2
REMARK 3 NUMBER OF REFLECTIONS : 15423
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.219
REMARK 3 R VALUE (WORKING SET) : 0.217
REMARK 3 FREE R VALUE : 0.261
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000
REMARK 3 FREE R VALUE TEST SET COUNT : 778
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS).
REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE
REMARK 3 1 44.8793 - 3.9969 0.95 2442 123 0.2238 0.2549
REMARK 3 2 3.9969 - 3.1727 1.00 2483 116 0.2056 0.2580
REMARK 3 3 3.1727 - 2.7717 1.00 2444 135 0.2060 0.2619
REMARK 3 4 2.7717 - 2.5183 1.00 2439 127 0.2106 0.2705
REMARK 3 5 2.5183 - 2.3378 1.00 2416 138 0.2240 0.2544
REMARK 3 6 2.3378 - 2.2000 1.00 2421 139 0.2413 0.2977
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
REMARK 3 SOLVENT RADIUS : 1.11
REMARK 3 SHRINKAGE RADIUS : 0.90
REMARK 3 K_SOL : NULL
REMARK 3 B_SOL : NULL
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.230
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 23.970
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 43.23
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 46.60
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 TWINNING INFORMATION.
REMARK 3 FRACTION: NULL
REMARK 3 OPERATOR: NULL
REMARK 3
REMARK 3 DEVIATIONS FROM IDEAL VALUES.
REMARK 3 RMSD COUNT
REMARK 3 BOND : 0.008 1498
REMARK 3 ANGLE : 1.053 2024
REMARK 3 CHIRALITY : 0.072 216
REMARK 3 PLANARITY : 0.005 237
REMARK 3 DIHEDRAL : 12.727 507
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : NULL
REMARK 3
REMARK 3 NCS DETAILS
REMARK 3 NUMBER OF NCS GROUPS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: RESIDUES 245-249 ARE DISORDERED. BNG
REMARK 3 407 IS IN A SPECIAL POSITION AND REFINED WITH 0.5 OCCUPANCY.
REMARK 4
REMARK 4 3ZMI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 11-FEB-13.
REMARK 100 THE DEPOSITION ID IS D_1290055775.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 11-OCT-10
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 7.0
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : DIAMOND
REMARK 200 BEAMLINE : I02
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9786
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC CCD
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM
REMARK 200 DATA SCALING SOFTWARE : SCALA
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 15423
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200
REMARK 200 RESOLUTION RANGE LOW (A) : 55.290
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 99.3
REMARK 200 DATA REDUNDANCY : 5.200
REMARK 200 R MERGE (I) : 0.06000
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 16.2000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.32
REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0
REMARK 200 DATA REDUNDANCY IN SHELL : 5.30
REMARK 200 R MERGE FOR SHELL (I) : 0.45000
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 3.800
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: PDB ENTRY 2XOV
REMARK 200
REMARK 200 REMARK: NONE
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 64.80
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.50
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 2M NACL, 0.1M BIS-TRIS, PH7.0, 298K,
REMARK 280 VAPOR DIFFUSION, HANGING DROP
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: H 3 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -Y,X-Y,Z
REMARK 290 3555 -X+Y,-X,Z
REMARK 290 4555 Y,X,-Z
REMARK 290 5555 X-Y,-Y,-Z
REMARK 290 6555 -X,-X+Y,-Z
REMARK 290 7555 X+2/3,Y+1/3,Z+1/3
REMARK 290 8555 -Y+2/3,X-Y+1/3,Z+1/3
REMARK 290 9555 -X+Y+2/3,-X+1/3,Z+1/3
REMARK 290 10555 Y+2/3,X+1/3,-Z+1/3
REMARK 290 11555 X-Y+2/3,-Y+1/3,-Z+1/3
REMARK 290 12555 -X+2/3,-X+Y+1/3,-Z+1/3
REMARK 290 13555 X+1/3,Y+2/3,Z+2/3
REMARK 290 14555 -Y+1/3,X-Y+2/3,Z+2/3
REMARK 290 15555 -X+Y+1/3,-X+2/3,Z+2/3
REMARK 290 16555 Y+1/3,X+2/3,-Z+2/3
REMARK 290 17555 X-Y+1/3,-Y+2/3,-Z+2/3
REMARK 290 18555 -X+1/3,-X+Y+2/3,-Z+2/3
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 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 7 1.000000 0.000000 0.000000 55.29000
REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 31.92170
REMARK 290 SMTRY3 7 0.000000 0.000000 1.000000 42.84333
REMARK 290 SMTRY1 8 -0.500000 -0.866025 0.000000 55.29000
REMARK 290 SMTRY2 8 0.866025 -0.500000 0.000000 31.92170
REMARK 290 SMTRY3 8 0.000000 0.000000 1.000000 42.84333
REMARK 290 SMTRY1 9 -0.500000 0.866025 0.000000 55.29000
REMARK 290 SMTRY2 9 -0.866025 -0.500000 0.000000 31.92170
REMARK 290 SMTRY3 9 0.000000 0.000000 1.000000 42.84333
REMARK 290 SMTRY1 10 -0.500000 0.866025 0.000000 55.29000
REMARK 290 SMTRY2 10 0.866025 0.500000 0.000000 31.92170
REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 42.84333
REMARK 290 SMTRY1 11 1.000000 0.000000 0.000000 55.29000
REMARK 290 SMTRY2 11 0.000000 -1.000000 0.000000 31.92170
REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 42.84333
REMARK 290 SMTRY1 12 -0.500000 -0.866025 0.000000 55.29000
REMARK 290 SMTRY2 12 -0.866025 0.500000 0.000000 31.92170
REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 42.84333
REMARK 290 SMTRY1 13 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 63.84339
REMARK 290 SMTRY3 13 0.000000 0.000000 1.000000 85.68667
REMARK 290 SMTRY1 14 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 14 0.866025 -0.500000 0.000000 63.84339
REMARK 290 SMTRY3 14 0.000000 0.000000 1.000000 85.68667
REMARK 290 SMTRY1 15 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 15 -0.866025 -0.500000 0.000000 63.84339
REMARK 290 SMTRY3 15 0.000000 0.000000 1.000000 85.68667
REMARK 290 SMTRY1 16 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 16 0.866025 0.500000 0.000000 63.84339
REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 85.68667
REMARK 290 SMTRY1 17 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 17 0.000000 -1.000000 0.000000 63.84339
REMARK 290 SMTRY3 17 0.000000 0.000000 -1.000000 85.68667
REMARK 290 SMTRY1 18 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 18 -0.866025 0.500000 0.000000 63.84339
REMARK 290 SMTRY3 18 0.000000 0.000000 -1.000000 85.68667
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: MONOMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PQS
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 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 PHE A 245
REMARK 465 GLY A 246
REMARK 465 MET A 247
REMARK 465 SER A 248
REMARK 465 MET A 249
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 ARG A 92 CG CD NE CZ NH1 NH2
REMARK 470 GLN A 220 CG CD OE1 NE2
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 OG SER A 185 O HOH A 2021 2.18
REMARK 500
REMARK 500 REMARK: NULL
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 ALA A 93 126.62 -37.98
REMARK 500 ASP A 218 64.62 -162.47
REMARK 500
REMARK 500 REMARK: NULL
REMARK 600
REMARK 600 HETEROGEN
REMARK 600
REMARK 600 (3R)-3-(PHENOXYCARBONYLAMINO)-3-PHENYL- PROPANOIC ACID(L29):
REMARK 600 THE C2 CARBON IS COVALENTLY LINKED TO SER 201
REMARK 610
REMARK 610 MISSING HETEROATOM
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 610 I=INSERTION CODE):
REMARK 610 M RES C SSEQI
REMARK 610 BNG A 402
REMARK 610 BNG A 403
REMARK 610 BNG A 404
REMARK 610 BNG A 405
REMARK 610 BNG A 406
REMARK 610 BNG A 407
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 3ZMH RELATED DB: PDB
REMARK 900 STRUCTURE OF E.COLI RHOMBOID PROTEASE GLPG IN COMPLEX WITH
REMARK 900 MONOBACTAM L62
REMARK 900 RELATED ID: 3ZMJ RELATED DB: PDB
REMARK 900 STRUCTURE OF E.COLI RHOMBOID PROTEASE GLPG IN COMPLEX WITH
REMARK 900 MONOBACTAM L61
REMARK 900 RELATED ID: 3ZOT RELATED DB: PDB
REMARK 900 STRUCTURE OF E.COLI RHOMBOID PROTEASE GLPG IN COMPLEX WITH
REMARK 900 MONOBACTAM L29 (DATA SET 2)
DBREF 3ZMI A 92 270 UNP P09391 GLPG_ECOLI 92 270
SEQRES 1 A 179 ARG ALA GLY PRO VAL THR TRP VAL MET MET ILE ALA CYS
SEQRES 2 A 179 VAL VAL VAL PHE ILE ALA MET GLN ILE LEU GLY ASP GLN
SEQRES 3 A 179 GLU VAL MET LEU TRP LEU ALA TRP PRO PHE ASP PRO THR
SEQRES 4 A 179 LEU LYS PHE GLU PHE TRP ARG TYR PHE THR HIS ALA LEU
SEQRES 5 A 179 MET HIS PHE SER LEU MET HIS ILE LEU PHE ASN LEU LEU
SEQRES 6 A 179 TRP TRP TRP TYR LEU GLY GLY ALA VAL GLU LYS ARG LEU
SEQRES 7 A 179 GLY SER GLY LYS LEU ILE VAL ILE THR LEU ILE SER ALA
SEQRES 8 A 179 LEU LEU SER GLY TYR VAL GLN GLN LYS PHE SER GLY PRO
SEQRES 9 A 179 TRP PHE GLY GLY LEU SER GLY VAL VAL TYR ALA LEU MET
SEQRES 10 A 179 GLY TYR VAL TRP LEU ARG GLY GLU ARG ASP PRO GLN SER
SEQRES 11 A 179 GLY ILE TYR LEU GLN ARG GLY LEU ILE ILE PHE ALA LEU
SEQRES 12 A 179 ILE TRP ILE VAL ALA GLY TRP PHE ASP LEU PHE GLY MET
SEQRES 13 A 179 SER MET ALA ASN GLY ALA HIS ILE ALA GLY LEU ALA VAL
SEQRES 14 A 179 GLY LEU ALA MET ALA PHE VAL ASP SER LEU
HET L6C A 401 20
HET BNG A 402 6
HET BNG A 403 6
HET BNG A 404 6
HET BNG A 405 5
HET BNG A 406 6
HET BNG A 407 10
HETNAM L6C PHENYL N-[(1R)-3-OXIDANYLIDENE-1-PHENYL-
HETNAM 2 L6C PROPYL]CARBAMATE
HETNAM BNG NONYL BETA-D-GLUCOPYRANOSIDE
HETSYN BNG BETA-NONYLGLUCOSIDE; NONYL BETA-D-GLUCOSIDE; NONYL D-
HETSYN 2 BNG GLUCOSIDE; NONYL GLUCOSIDE
FORMUL 2 L6C C16 H15 N O3
FORMUL 3 BNG 6(C15 H30 O6)
FORMUL 9 HOH *30(H2 O)
HELIX 1 1 GLY A 94 GLY A 115 1 22
HELIX 2 2 GLY A 115 ALA A 124 1 10
HELIX 3 3 ASP A 128 LYS A 132 5 5
HELIX 4 4 TRP A 136 HIS A 141 1 6
HELIX 5 5 ALA A 142 MET A 144 5 3
HELIX 6 6 SER A 147 GLY A 170 1 24
HELIX 7 7 GLY A 170 GLY A 194 1 25
HELIX 8 8 LEU A 200 ASP A 218 1 19
HELIX 9 9 PRO A 219 GLY A 222 5 4
HELIX 10 10 GLN A 226 PHE A 242 1 17
HELIX 11 11 ALA A 250 SER A 269 1 20
LINK OG SER A 201 C2 L6C A 401 1555 1555 1.40
CRYST1 110.580 110.580 128.530 90.00 90.00 120.00 H 3 2 18
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 0.009043 0.005221 0.000000 0.00000
SCALE2 0.000000 0.010442 0.000000 0.00000
SCALE3 0.000000 0.000000 0.007780 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
