Structure of PDB 2hdr Chain B Binding Site BS08
Receptor Information
>2hdr Chain B (length=358) Species:
83333
(Escherichia coli K-12) [
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APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand ID
4A3
InChI
InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)
InChIKey
NFPYJDZQOKCYIE-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
Nc1ccc(cc1O)C(O)=O
OpenEye OEToolkits 1.5.0
c1cc(c(cc1C(=O)O)O)N
ACDLabs 10.04
O=C(O)c1cc(O)c(N)cc1
Formula
C7 H7 N O3
Name
4-AMINO-3-HYDROXYBENZOIC ACID
ChEMBL
CHEMBL1462
DrugBank
ZINC
ZINC000000156556
PDB chain
2hdr Chain B Residue 515 [
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Receptor-Ligand Complex Structure
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PDB
2hdr
Deconstructing fragment-based inhibitor discovery
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
W188 P192
Binding residue
(residue number reindexed from 1)
W185 P189
Annotation score
1
Binding affinity
MOAD
: 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 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:2hdr
,
PDBe:2hdr
,
PDBj:2hdr
PDBsum
2hdr
PubMed
17072304
UniProt
P00811
|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)
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