Structure of PDB 3fkv Chain A Binding Site BS01

Receptor Information
>3fkv Chain A (length=356) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQP
VTQQTLFELGSVSRTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNG
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSKIALAARPVKAITPPT
PAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQ
ILNALQ
Ligand information
Ligand IDBZB
InChIInChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKeyYNCYPMUJDDXIRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(c1cc2ccccc2s1)(O)O
CACTVS 3.341OB(O)c1sc2ccccc2c1
ACDLabs 10.04OB(O)c2sc1ccccc1c2
FormulaC8 H7 B O2 S
NameBENZO[B]THIOPHENE-2-BORONIC ACID
ChEMBLCHEMBL34964
DrugBankDB04360
ZINCZINC000169743221
PDB chain3fkv Chain A Residue 362 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fkv Re-examining the role of Lys67 in class C beta-lactamase catalysis.
Resolution1.847 Å
Binding residue
(original residue number in PDB)		S64 R67 Y150 N152 Y221 A318
Binding residue
(residue number reindexed from 1)		S61 R64 Y147 N149 Y218 A313
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.57,Ki=0.027uM
BindingDB: IC50=200nM,Ki=27nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 R67 Y112 A114 V121 Y150 G156 E272 K315 A318
Catalytic site (residue number reindexed from 1) S61 R64 Y109 A111 V118 Y147 G153 E269 K310 A313
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: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:3fkv, PDBe:3fkv, PDBj:3fkv
PDBsum3fkv
PubMed19241376
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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