Structure of PDB 1iem Chain B Binding Site BS01

Receptor Information
>1iem 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 IDCB4
InChIInChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
InChIKeyZECCQELUYUPTSB-UUASQNMZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
CACTVS 3.341CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
OpenEye OEToolkits 1.5.0B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O
ACDLabs 10.04O=C(O)C(O\N=C(\c1nc(sc1)N)C(=O)NCB(O)O)(C)C
FormulaC10 H15 B N4 O6 S
NamePINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
ChEMBLCHEMBL1231661
DrugBankDB04035
ZINCZINC000169748484
PDB chain1iem Chain B Residue 964 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1iem Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S64 K67 Y150 N152 A318 G320
Binding residue
(residue number reindexed from 1)		S61 K64 Y147 N149 A315 G317
Annotation score1
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:1iem, PDBe:1iem, PDBj:1iem
PDBsum1iem
PubMed11478888
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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