Structure of PDB 8rcw Chain A Binding Site BS01

Receptor Information

>8rcw Chain A (length=205) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSLIRATNLWGYTDLMRELGADPLPFLRRFDIPPGIEHQEDAFMSLAGFV
RMLEASAAELDCPDFGLRLARWQGLGILGPVAVIARNAATLFGGLEAIGR
YLYVHSPALTLTVSSTTARSNVRFGYEVTEPGIPYPLQGYELSMANAARM
IRLLGGPQARARVFSFRHAQLGTDAAYREALGCTVRFGRTWCGFEVDHRL
AGRPI

Ligand information

Ligand ID

YQF

InChI

InChI=1S/C15H17F4NO/c16-13-3-1-11(2-4-13)12-6-9-20(10-7-12)14(21)5-8-15(17,18)19/h1-4,12H,5-10H2

InChIKey

ITAKDOUYMNISSA-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1)C2CCN(CC2)C(=O)CCC(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2CCN(CC2)C(=O)CCC(F)(F)F)F

Formula

C15 H17 F4 N O

Name

4,4,4-tris(fluoranyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]butan-1-one

ChEMBL

DrugBank

ZINC

PDB chain

8rcw 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	8rcw Crystal structure of the Mycobacterium tuberculosis VirS regulator reveals its interaction with the lead compound SMARt751.
Resolution	1.692 Å
Binding residue (original residue number in PDB)	N11 I101 L114 Y129 G142 S146 N149 M153 F197
Binding residue (residue number reindexed from 1)	N8 I98 L111 Y126 G139 S143 N146 M150 F194
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:8rcw, PDBe:8rcw, PDBj:8rcw
PDBsum	8rcw
PubMed	38548139
UniProt	P9WMJ3\|VIRS_MYCTU HTH-type transcriptional regulator VirS (Gene Name=virS)

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