Structure of PDB 9c8j Chain B Binding Site BS01

Receptor Information
>9c8j 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 IDA1AU5
InChIInChI=1S/C16H15ClN2O4S/c1-10(20)19-9-8-11-13(5-3-6-14(11)19)18-24(22,23)15-7-2-4-12(17)16(15)21/h2-7,18,21H,8-9H2,1H3
InChIKeyOIXKKLRRYRMQMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1O)S(=O)(=O)Nc1cccc2c1CCN2C(C)=O
CACTVS 3.385CC(=O)N1CCc2c(N[S](=O)(=O)c3cccc(Cl)c3O)cccc12
OpenEye OEToolkits 2.0.7CC(=O)N1CCc2c1cccc2NS(=O)(=O)c3cccc(c3O)Cl
FormulaC16 H15 Cl N2 O4 S
NameN-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain9c8j Chain B Residue 401 [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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PDB9c8j Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S64 N152 R204 Y221 T316 G317 A318
Binding residue
(residue number reindexed from 1)		S61 N149 R201 Y218 T313 G314 A315
Annotation score1
External links
PDB RCSB:9c8j, PDBe:9c8j, PDBj:9c8j
PDBsum9c8j
PubMed
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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