Structure of PDB 6vsg Chain A Binding Site BS01

Receptor Information
>6vsg 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 IDX0V
InChIInChI=1S/C7H7F3N2/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2
InChIKeyRQWJHUJJBYMJMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cc(N)c(N)cc1
OpenEye OEToolkits 1.6.1c1cc(c(cc1C(F)(F)F)N)N
CACTVS 3.352Nc1ccc(cc1N)C(F)(F)F
FormulaC7 H7 F3 N2
Name4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE
ChEMBLCHEMBL1236744
DrugBank
ZINCZINC000000092915
PDB chain6vsg 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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PDB6vsg Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase fromMycobacterium tuberculosis.
Resolution2.304 Å
Binding residue
(original residue number in PDB)		F31 L50
Binding residue
(residue number reindexed from 1)		F31 L50
Annotation score1
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:6vsg, PDBe:6vsg, PDBj:6vsg
PDBsum6vsg
PubMed32603583
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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