Structure of PDB 2hdr Chain A Binding Site BS01

Receptor Information
>2hdr Chain A (length=352) 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
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIIIALAARPVKAITPPTPAVR
ASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNA
LQ
Ligand information
Ligand ID4A3
InChIInChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)
InChIKeyNFPYJDZQOKCYIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ccc(cc1O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)O)N
ACDLabs 10.04O=C(O)c1cc(O)c(N)cc1
FormulaC7 H7 N O3
Name4-AMINO-3-HYDROXYBENZOIC ACID
ChEMBLCHEMBL1462
DrugBank
ZINCZINC000000156556
PDB chain2hdr Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hdr Deconstructing fragment-based inhibitor discovery
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V191 Y199 H210
Binding residue
(residue number reindexed from 1)		V188 Y196 H207
Annotation score1
Binding affinityMOAD: Ki=19mM
PDBbind-CN: -logKd/Ki=1.72,Ki=19mM
BindingDB: Ki=19000000nM
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 K306 A309
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:2hdr, PDBe:2hdr, PDBj:2hdr
PDBsum2hdr
PubMed17072304
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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