Structure of PDB 5scz Chain A Binding Site BS02

Receptor Information
>5scz Chain A (length=166) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSHMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMG
RRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWV
IGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWR
FSRSGLRYRLYSYHRS
Ligand information
Ligand IDHI9
InChIInChI=1S/C17H23N5O3/c1-2-13-14(15(18)22-17(19)21-13)24-10-5-11-25-16-12(7-4-9-23)6-3-8-20-16/h3-4,6-8,23H,2,5,9-11H2,1H3,(H4,18,19,21,22)
InChIKeyHAFZUGBMKBVAHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ncccc2/C=C/CO
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ncccc2C=CCO
ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCOc1ncccc1\C=C\CO
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)/C=C/CO
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)C=CCO
FormulaC17 H23 N5 O3
Name(2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol
ChEMBL
DrugBank
ZINC
PDB chain5scz Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5scz Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1224
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I5 W6 I20 R23 D27 F31 L50 I94
Binding residue
(residue number reindexed from 1)		I12 W13 I27 R30 D34 F38 L57 I101
Annotation score1
Enzymatic activity
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:5scz, PDBe:5scz, PDBj:5scz
PDBsum5scz
PubMed
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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