Structure of PDB 9c83 Chain B Binding Site BS01

Receptor Information
>9c83 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 IDA1AUZ
InChIInChI=1S/C12H9ClN4O4S2/c1-6-10(12(18)15-21-6)23(19,20)16-8-4-2-3-7(5-8)9-11(13)22-17-14-9/h2-5,16H,1H3,(H,15,18)
InChIKeyDQBOCBWXJZVOII-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3nnsc3Cl
ACDLabs 12.01CC=1ONC(=O)C=1S(=O)(=O)Nc1cccc(c1)c1nnsc1Cl
OpenEye OEToolkits 2.0.7CC1=C(C(=O)NO1)S(=O)(=O)Nc2cccc(c2)c3c(snn3)Cl
FormulaC12 H9 Cl N4 O4 S2
NameN-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain9c83 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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PDB9c83 Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S64 Y150 N289 L293 T316 G317 A318
Binding residue
(residue number reindexed from 1)		S61 Y147 N286 L290 T313 G314 A315
Annotation score1
External links
PDB RCSB:9c83, PDBe:9c83, PDBj:9c83
PDBsum9c83
PubMed
UniProtP00811|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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