Structure of PDB 3grj Chain A Binding Site BS01

Receptor Information
>3grj Chain A (length=355) 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
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNLAARPVKAITPPTP
AVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQI
LNALQ
Ligand information
Ligand IDG14
InChIInChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
InChIKeyXCAXKZJNJCKTQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c2nc(c1ccccc1)nc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2[nH]cc(n2)C(=O)O
CACTVS 3.341OC(=O)c1c[nH]c(n1)c2ccccc2
FormulaC10 H8 N2 O2
Name2-phenyl-1H-imidazole-4-carboxylic acid
ChEMBLCHEMBL1232889
DrugBankDB07803
ZINCZINC000000164985
PDB chain3grj Chain A Residue 365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3grj Docking for fragment inhibitors of AmpC beta-lactamase
Resolution2.49 Å
Binding residue
(original residue number in PDB)		S166 G167 L168
Binding residue
(residue number reindexed from 1)		S163 G164 L165
Annotation score1
Binding affinityMOAD: Ki=1mM
PDBbind-CN: -logKd/Ki=3.00,Ki=1mM
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 K309 A312
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:3grj, PDBe:3grj, PDBj:3grj
PDBsum3grj
PubMed19416920
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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