Structure of PDB 9c84 Chain B Binding Site BS01

Receptor Information
>9c84 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 IDA1AU1
InChIInChI=1S/C15H9Cl2FN2O3S/c16-8-5-11(17)15(21)14(6-8)24(22,23)20-13-2-1-12(18)10-7-19-4-3-9(10)13/h1-7,20-21H
InChIKeyWUOPNKAKZGINIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)Cl)F
CACTVS 3.385Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c3cnccc23
ACDLabs 12.01Clc1cc(c(O)c(Cl)c1)S(=O)(=O)Nc1ccc(F)c2cnccc21
FormulaC15 H9 Cl2 F N2 O3 S
Name3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain9c84 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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PDB9c84 Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S64 N152 A318 T319 G320
Binding residue
(residue number reindexed from 1)		S61 N149 A315 T316 G317
Annotation score1
External links
PDB RCSB:9c84, PDBe:9c84, PDBj:9c84
PDBsum9c84
PubMed
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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