Structure of PDB 9c6p Chain A Binding Site BS01

Receptor Information

>9c6p Chain A (length=351) 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
LAQSRYWQTGDMYQGLGWEMLDWPVNPDSIIALAARPVKAITPPTPAVRA
SWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNAL
Q

Ligand information

Ligand ID

A1AUT

InChI

InChI=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

InChIKey

DGNXLFRZMYASGW-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Clc1cccc(c1O)S(=O)(=O)Nc1cc2sc(C)nc2cc1Cl
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2s1)NS(=O)(=O)c3cccc(c3O)Cl)Cl
CACTVS 3.385	Cc1sc2cc(N[S](=O)(=O)c3cccc(Cl)c3O)c(Cl)cc2n1

Formula

C14 H10 Cl2 N2 O3 S2

Name

3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide

ChEMBL

DrugBank

ZINC

PDB chain

9c6p 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	9c6p Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
Resolution	1.663 Å
Binding residue (original residue number in PDB)	S64 Y150 N152 Y221 T316 G317 A318 T319 G320
Binding residue (residue number reindexed from 1)	S61 Y147 N149 Y218 T306 G307 A308 T309 G310
Annotation score	1

External links

PDB	RCSB:9c6p, PDBe:9c6p, PDBj:9c6p
PDBsum	9c6p
PubMed
UniProt	P00811\|AMPC_ECOLI Beta-lactamase (Gene Name=ampC)

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