Structure of PDB 9c6p Chain B Binding Site BS01

Receptor Information
>9c6p 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 IDA1AUT
InChIInChI=1S/C14H10Cl2N2O3S2/c1-7-17-11-5-9(16)10(6-12(11)22-7)18-23(20,21)13-4-2-3-8(15)14(13)19/h2-6,18-19H,1H3
InChIKeyDGNXLFRZMYASGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1O)S(=O)(=O)Nc1cc2sc(C)nc2cc1Cl
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2s1)NS(=O)(=O)c3cccc(c3O)Cl)Cl
CACTVS 3.385Cc1sc2cc(N[S](=O)(=O)c3cccc(Cl)c3O)c(Cl)cc2n1
FormulaC14 H10 Cl2 N2 O3 S2
Name3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain9c6p 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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PDB9c6p Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
Resolution1.663 Å
Binding residue
(original residue number in PDB)		S64 Y150 N152 Y221 G317 A318 T319
Binding residue
(residue number reindexed from 1)		S61 Y147 N149 Y218 G314 A315 T316
Annotation score1
External links
PDB RCSB:9c6p, PDBe:9c6p, PDBj:9c6p
PDBsum9c6p
PubMed
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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