Structure of PDB 7svt Chain V Binding Site BS01

Receptor Information

>7svt Chain V (length=153) Species: 1773 (Mycobacterium tuberculosis)

SADIVGMHYRYPDHYEVEREKIREYAVAVQNDDAWYFEEDGAAELGYKGL
LAPLTFICVFGYKAQAAFFKHANIATAEAQIVQVDQVLKFEKPIVAGDKL
YCDVYVDSVREAHGTQIIVTKNIVTNEEGDLVQETYTTLAGRAGEDGEGF
SDG

Ligand information

• Ligand ID: CI7
• InChI: InChI=1S/C19H17BrClN3O3S/c1-28(26,27)23-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)22-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,23,25)
• InChIKey: HJRIVXBUFBERIX-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: C[S](=O)(=O)NC(=O)CCc1cn(nc1c2ccc(Cl)cc2)c3ccc(Br)cc3
  OpenEye OEToolkits 2.0.7: CS(=O)(=O)NC(=O)CCc1cn(nc1c2ccc(cc2)Cl)c3ccc(cc3)Br
  ACDLabs 12.01: CS(=O)(=O)NC(=O)CCc1cn(nc1c1ccc(Cl)cc1)c1ccc(Br)cc1
• Formula: C19 H17 Br Cl N3 O3 S
• Name: 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide
• ChEMBL: CHEMBL4871466
• ZINC: ZINC000144207238
• PDB chain: 7svt Chain V Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7svt 1,3-Diarylpyrazolyl-acylsulfonamides Target HadAB/BC Complex in Mycobacterium tuberculosis .
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): G64 Y65 Q68 T79 I84 V85 Q86 T138 T140 L142
• Binding residue (residue number reindexed from 1): G61 Y62 Q65 T76 I81 V82 Q83 T135 T137 L139
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• GO:0016836 hydro-lyase activity
• GO:0019171 (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity

Biological Process

• GO:0006633 fatty acid biosynthetic process

Cellular Component

• GO:0005886 plasma membrane

External links

• PDB: RCSB:7svt, PDBe:7svt, PDBj:7svt
• PDBsum: 7svt
• PubMed: 36325756
• UniProt: P9WFK1|Y635_MYCTU UPF0336 protein Rv0635 (Gene Name=Rv0635)