Structure of PDB 3gtc Chain A Binding Site BS02

Receptor Information
>3gtc Chain A (length=358) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand IDGTC
InChIInChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1
InChIKeyDYLXWYPNDHPRPQ-NTSWFWBYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04S=C1NC(=NN1)C2CCCCC2C(=O)O
CACTVS 3.341OC(=O)[CH]1CCCC[CH]1C2=NNC(=S)N2
OpenEye OEToolkits 1.5.0C1CCC(C(C1)C2=NNC(=S)N2)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCC[C@@H]1C2=NNC(=S)N2
OpenEye OEToolkits 1.5.0C1CC[C@H]([C@H](C1)C2=NNC(=S)N2)C(=O)O
FormulaC9 H13 N3 O2 S
Name(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid
ChEMBL
DrugBankDB07850
ZINCZINC000005816947
PDB chain3gtc Chain A Residue 364 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gtc Docking for fragment inhibitors of AmpC beta-lactamase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S64 A318 T319
Binding residue
(residue number reindexed from 1)		S61 A315 T316
Annotation score1
Binding affinityMOAD: Ki=4.5mM
PDBbind-CN: -logKd/Ki=2.35,Ki=4.5mM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y112 A114 V121 Y150 G156 E272 K315 A318
Catalytic site (residue number reindexed from 1) S61 K64 Y109 A111 V118 Y147 G153 E269 K312 A315
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3gtc, PDBe:3gtc, PDBj:3gtc
PDBsum3gtc
PubMed19416920
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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