Structure of PDB 6b8a Chain A Binding Site BS01

Receptor Information

>6b8a Chain A (length=203) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAE
IDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANY
RQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFV
EERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRL
REL

Ligand information

Ligand ID

CZG

InChI

InChI=1S/C21H16N4O4S/c26-20(13-30-21-23-18-11-8-15(25(27)28)12-19(18)24-21)22-14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-12H,13H2,(H,22,26)(H,23,24)

InChIKey

IPZUVKDSPDAHMB-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c4(ccc3nc(SCC(Nc1ccc(cc1)Oc2ccccc2)=O)nc3c4)[N+]([O-])=O
CACTVS 3.385	[O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1
OpenEye OEToolkits 2.0.6	c1ccc(cc1)Oc2ccc(cc2)NC(=O)CSc3[nH]c4ccc(cc4n3)[N+](=O)[O-]

Formula

C21 H16 N4 O4 S

Name

2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide

PDB chain

6b8a Chain A Residue 301 [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	6b8a Molecular Insights into Function and Competitive Inhibition ofPseudomonas aeruginosaMultiple Virulence Factor Regulator.
Resolution	2.65 Å
Binding residue (original residue number in PDB)	I149 A168 V170 I186 L189 L207 L208 V211 I236 P238 Y258 I263
Binding residue (residue number reindexed from 1)	I57 A76 V78 I94 L97 L115 L116 V119 I144 P146 Y166 I171
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6b8a, PDBe:6b8a, PDBj:6b8a
PDBsum	6b8a
PubMed	29339431
UniProt	Q9I4X0\|MVFR_PSEAE Multiple virulence factor regulator MvfR (Gene Name=mvfR)

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