Structure of PDB 6vvb Chain A Binding Site BS01

Receptor Information
>6vvb Chain A (length=160) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDS
LPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQV
YALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGL
RYRLYSYHRS
Ligand information
Ligand IDRQ4
InChIInChI=1S/C17H11F3N2O2S/c1-9-11(7-12(16(23)24)14(21-9)17(18,19)20)15-22-13(8-25-15)10-5-3-2-4-6-10/h2-8H,1H3,(H,23,24)
InChIKeyAXBBYZUKIKQBNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cc(c(n1)C(F)(F)F)C(=O)O)c2nc(cs2)c3ccccc3
CACTVS 3.385Cc1nc(c(cc1c2scc(n2)c3ccccc3)C(O)=O)C(F)(F)F
ACDLabs 12.01Cc1c(cc(C(O)=O)c(n1)C(F)(F)F)c3scc(c2ccccc2)n3
FormulaC17 H11 F3 N2 O2 S
Name6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
ChEMBLCHEMBL1455726
DrugBank
ZINCZINC000004276654
PDB chain6vvb Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vvb Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		Q28 F31 R32 L50 P51 K53 V54 L57 R60
Binding residue
(residue number reindexed from 1)		Q29 F32 R33 L51 P52 K54 V55 L58 R61
Annotation score1
Binding affinityMOAD: Kd=0.095mM
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) I6 I21 W23 D28 Q29 F32 L58 T92 T114
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:6vvb, PDBe:6vvb, PDBj:6vvb
PDBsum6vvb
PubMed32603583
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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