Structure of PDB 6dpt Chain A Binding Site BS01

Receptor Information
>6dpt 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 IDH7M
InChIInChI=1S/C15H13ClN4O3S2/c1-20-9-17-18-15(20)24-12-7-3-2-6-11(12)19-25(22,23)13-8-4-5-10(16)14(13)21/h2-9,19,21H,1H3
InChIKeyDNTLDOPFKLUBET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cnnc1Sc2ccccc2NS(=O)(=O)c3cccc(c3O)Cl
ACDLabs 12.01c2cc(c(NS(c1c(c(ccc1)Cl)O)(=O)=O)cc2)Sc3n(C)cnn3
CACTVS 3.385Cn1cnnc1Sc2ccccc2N[S](=O)(=O)c3cccc(Cl)c3O
FormulaC15 H13 Cl N4 O3 S2
Name3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6dpt 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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PDB6dpt Ultra-large library docking for discovering new chemotypes.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		S64 Q120 N152 Y221 T316 G317 A318 T319 G320
Binding residue
(residue number reindexed from 1)		S61 Q117 N149 Y218 T313 G314 A315 T316 G317
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.11,Ki=77nM
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y150 E272 K315 A318
Catalytic site (residue number reindexed from 1) S61 K64 Y147 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:6dpt, PDBe:6dpt, PDBj:6dpt
PDBsum6dpt
PubMed30728502
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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