Structure of PDB 1ke3 Chain B Binding Site BS01

Receptor Information
>1ke3 Chain B (length=358) Species: 562 (Escherichia coli) [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 IDBDB
InChIInChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H
InChIKeySLHKDOGTVUCXKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(c1ccc(cc1)c2ccc(cc2)B(O)O)(O)O
ACDLabs 10.04
CACTVS 3.341		OB(O)c1ccc(cc1)c2ccc(cc2)B(O)O
FormulaC12 H12 B2 O4
Name4,4'-BIPHENYLDIBORONIC ACID
ChEMBLCHEMBL109227
DrugBankDB02627
ZINCZINC000169747015
PDB chain1ke3 Chain B Residue 364 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ke3 Structure-based approach for binding site identification on AmpC beta-lactamase.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S64 Q120 D123 Y150 N152 Y221 G317 A318
Binding residue
(residue number reindexed from 1)		S61 Q117 D120 Y147 N149 Y218 G314 A315
Annotation score1
Binding affinityBindingDB: Ki=200nM
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:1ke3, PDBe:1ke3, PDBj:1ke3
PDBsum1ke3
PubMed12109906
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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