Structure of PDB 6vv6 Chain A Binding Site BS03

Receptor Information
>6vv6 Chain A (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 IDRPJ
InChIInChI=1S/C21H18FN3O3/c22-15-7-9-16(10-8-15)25-20(18(13-24-25)21(26)27)28-11-3-4-14-12-23-19-6-2-1-5-17(14)19/h1-2,5-10,12-13,23H,3-4,11H2,(H,26,27)
InChIKeyHECYVAQVQUQMCB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4cc(n1c(c(C(O)=O)cn1)OCCCc2cnc3ccccc23)ccc4F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCCOc3c(cnn3c4ccc(cc4)F)C(=O)O
CACTVS 3.385OC(=O)c1cnn(c2ccc(F)cc2)c1OCCCc3c[nH]c4ccccc34
FormulaC21 H18 F N3 O3
Name1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6vv6 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vv6 Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Resolution2.235 Å
Binding residue
(original residue number in PDB)		R23 Q28 F31 P51 V54 L57 R60
Binding residue
(residue number reindexed from 1)		R23 Q28 F31 P51 V54 L57 R60
Annotation score1
Binding affinityMOAD: Kd=192uM
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:6vv6, PDBe:6vv6, PDBj:6vv6
PDBsum6vv6
PubMed32603583
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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