Structure of PDB 4ken Chain B Binding Site BS01

Receptor Information
>4ken Chain B (length=358) 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
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYAGS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand ID1S7
InChIInChI=1S/C15H16N2O5S2/c1-9-7-24-14(16-12(9)13(20)21)15(8-18,22-2)17-11(19)6-10-4-3-5-23-10/h3-5,8,14H,1,6-7H2,2H3,(H,17,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyBMQDZZSQSZJJQV-CABCVRRESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O
OpenEye OEToolkits 1.7.6COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2
ACDLabs 12.01O=CC(OC)(NC(=O)Cc1sccc1)C2N=C(C(=O)O)\C(=C)CS2
OpenEye OEToolkits 1.7.6CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)Cc2cccs2
CACTVS 3.370CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O
FormulaC15 H16 N2 O5 S2
Name(2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
Cefoxitin, bound form
ChEMBL
DrugBank
ZINCZINC000263620276
PDB chain4ken Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ken Complexed structures of AmpC beta-lactamase
Resolution1.89 Å
Binding residue
(original residue number in PDB)		G63 S64 K67 Q120 Y221 G317 A318
Binding residue
(residue number reindexed from 1)		G60 S61 K64 Q117 Y218 G314 A315
Annotation score1
Enzymatic activity
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
View graph for
Cellular Component
External links
PDB RCSB:4ken, PDBe:4ken, PDBj:4ken
PDBsum4ken
PubMed
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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