Structure of PDB 4kz5 Chain A Binding Site BS01

Receptor Information
>4kz5 Chain A (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
ITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANS
SIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGY
REGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQ
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITP
PTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAA
WQILNALQ
Ligand information
Ligand ID1U3
InChIInChI=1S/C13H11ClN2O4/c1-7-11(13(19)15-6-10(17)18)12(16-20-7)8-4-2-3-5-9(8)14/h2-5H,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyNDCUMIWQWHIBAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1onc(c2ccccc2Cl)c1C(=O)NCC(O)=O
ACDLabs 12.01O=C(O)CNC(=O)c2c(onc2c1c(Cl)cccc1)C
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2Cl)C(=O)NCC(=O)O
FormulaC13 H11 Cl N2 O4
NameN-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine
ChEMBLCHEMBL1741573
DrugBank
ZINCZINC000000083696
PDB chain4kz5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kz5 Increasing chemical space coverage by combining empirical and computational fragment screens.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		S64 N152 Y221 T319 G320
Binding residue
(residue number reindexed from 1)		S61 N149 Y218 T316 G317
Annotation score1
Binding affinityMOAD: Ki<10mM
PDBbind-CN: -logKd/Ki=2.00,Ki<10mM
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:4kz5, PDBe:4kz5, PDBj:4kz5
PDBsum4kz5
PubMed24807704
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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