Structure of PDB 9c84 Chain A Binding Site BS01

Receptor Information

>9c84 Chain A (length=354) 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
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGIALAARPVKAITPPTPA
VRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQIL
NALQ

Ligand information

Ligand ID

A1AU1

InChI

InChI=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

InChIKey

WUOPNKAKZGINIW-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)Cl)F
CACTVS 3.385	Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc(F)c3cnccc23
ACDLabs 12.01	Clc1cc(c(O)c(Cl)c1)S(=O)(=O)Nc1ccc(F)c2cnccc21

Formula

C15 H9 Cl2 F N2 O3 S

Name

3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide

ChEMBL

DrugBank

ZINC

PDB chain

9c84 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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Structure summary

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PDB	9c84 Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
Resolution	1.7 Å
Binding residue (original residue number in PDB)	S64 N152 Y221 T316 G317 A318 T319 G320
Binding residue (residue number reindexed from 1)	S61 N149 Y218 T309 G310 A311 T312 G313
Annotation score	1

External links

PDB	RCSB:9c84, PDBe:9c84, PDBj:9c84
PDBsum	9c84
PubMed
UniProt	P00811\|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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