Structure of PDB 1pzp Chain A Binding Site BS02

Receptor Information
>1pzp Chain A (length=263) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVL
LCGAVLSRVDAGQEQLGRRIHYSQRDLVEYSPVTEKHLTDGMTVRELCSA
AITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPN
DERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSAL
PAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNR
QIAEIGASLIKHW
Ligand information
Ligand IDFTA
InChIInChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-
InChIKeyFLPLCJJGNZGOAW-QXMHVHEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N#CC(=CNc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
CACTVS 3.341N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
ACDLabs 10.04N#C\C(=C\Nc2ccc(Nc1ccccc1)cc2)c3nnnn3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2ccc(cc2)N\C=C(\C#N)/c3n[nH]nn3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Nc2ccc(cc2)NC=C(C#N)c3n[nH]nn3
FormulaC16 H13 N7
Name3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE
ChEMBL
DrugBankDB04430
ZINCZINC000005939104
PDB chain1pzp Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pzp Allosteric inhibition through core disruption.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		P27 L30 K34 F60 R61
Binding residue
(residue number reindexed from 1)		P2 L5 K9 F35 R36
Annotation score1
Binding affinityMOAD: Ki=480uM
PDBbind-CN: -logKd/Ki=3.31,Ki=490uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 A212
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1pzp, PDBe:1pzp, PDBj:1pzp
PDBsum1pzp
PubMed15037085
UniProtP62593|BLAT_ECOLX Beta-lactamase TEM (Gene Name=bla)

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