Structure of PDB 4kz9 Chain A Binding Site BS01

Receptor Information
>4kz9 Chain A (length=351) 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
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIIALAARPVKAITPPTPAVRA
SWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNAL
Q
Ligand information
Ligand ID1U7
InChIInChI=1S/C15H21NO/c17-15(12-6-2-1-3-7-12)10-11-16-14-9-5-4-8-13(14)15/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14-,15-/m0/s1
InChIKeyJENIXYWBDVSBMO-KKUMJFAQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2(CCNC3C2CCCC3)O
CACTVS 3.370O[C]1(CCN[CH]2CCCC[CH]12)c3ccccc3
CACTVS 3.370O[C@@]1(CCN[C@H]2CCCC[C@H]12)c3ccccc3
ACDLabs 12.01OC2(c1ccccc1)C3C(NCC2)CCCC3
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@]2(CCN[C@@H]3[C@@H]2CCCC3)O
FormulaC15 H21 N O
Name(4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
ChEMBL
DrugBank
ZINCZINC000003684328
PDB chain4kz9 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kz9 Increasing chemical space coverage by combining empirical and computational fragment screens.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		G36 P38 A231 R232 Q235
Binding residue
(residue number reindexed from 1)		G33 P35 A228 R229 Q232
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 K305 A308
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:4kz9, PDBe:4kz9, PDBj:4kz9
PDBsum4kz9
PubMed24807704
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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