Structure of PDB 1iel Chain A Binding Site BS01

Receptor Information
>1iel Chain A (length=355) 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
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIGSDNIALAARPVKAITPPTP
AVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQI
LNALQ
Ligand information
Ligand IDCAZ
InChIInChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11-/t8-,13-/m1/s1
InChIKeyVEHPZKIFULQYFS-BZXVCXBKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C2N=C(C(=C)CS2)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2N=C(C(=C)CS2)C(=O)O
CACTVS 3.341CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O)=O
CACTVS 3.341CC(C)(ON=C(C(=O)N[CH](C=O)[CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O)=O
ACDLabs 10.04O=C(O)C(O\N=C(/C(=O)NC(C=O)C1N=C(\C(=C)CS1)C(=O)O)c2nc(sc2)N)(C)C
FormulaC17 H19 N5 O7 S2
NameACYLATED CEFTAZIDIME
ChEMBL
DrugBankDB03530
ZINCZINC000015598888
PDB chain1iel Chain A Residue 964 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1iel Structures of ceftazidime and its transition-state analogue in complex with AmpC beta-lactamase: implications for resistance mutations and inhibitor design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S64 L119 Y150 Y221 N289 G317 A318 G320
Binding residue
(residue number reindexed from 1)		S61 L116 Y147 Y218 N284 G311 A312 G314
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 K309 A312
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:1iel, PDBe:1iel, PDBj:1iel
PDBsum1iel
PubMed11478888
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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