Structure of PDB 6vsd Chain B Binding Site BS01

Receptor Information
>6vsd Chain B (length=159) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSL
PAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVY
ALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLR
YRLYSYHRS
Ligand information
Ligand IDJBB
InChIInChI=1S/C12H10O2S2/c13-12(14)10-4-1-3-9(7-10)8-16-11-5-2-6-15-11/h1-7H,8H2,(H,13,14)
InChIKeyWSMPZJFCOIZVQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(CSc2sccc2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)CSc2cccs2
FormulaC12 H10 O2 S2
Name3-(thiophen-2-ylsulfanylmethyl)benzoic acid
ChEMBL
DrugBank
ZINCZINC000000124714
PDB chain6vsd Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vsd Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Resolution1.693 Å
Binding residue
(original residue number in PDB)		Q28 F31 R32 L50 L57 R60
Binding residue
(residue number reindexed from 1)		Q28 F31 R32 L50 L57 R60
Annotation score1
Binding affinityMOAD: Kd=0.75mM
Enzymatic activity
Catalytic site (original residue number in PDB) I5 I20 W22 D27 Q28 F31 L57 T91 T113
Catalytic site (residue number reindexed from 1) I5 I20 W22 D27 Q28 F31 L57 T91 T113
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
GO:0070401 NADP+ binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vsd, PDBe:6vsd, PDBj:6vsd
PDBsum6vsd
PubMed32603583
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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