Structure of PDB 5u26 Chain A Binding Site BS01

Receptor Information
>5u26 Chain A (length=166) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSHMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMG
RRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWV
IGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWR
FSRSGLRYRLYSYHRS
Ligand information
Ligand IDMMV
InChIInChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKeyVDGXZSSDCDPCRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCc2ccccc2OCCCOc1c(nc(nc1CC)N)N
CACTVS 3.370CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O
FormulaC18 H24 N4 O4
Name3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
ChEMBLCHEMBL3040038
DrugBank
ZINCZINC000095921197
PDB chain5u26 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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PDB5u26 Crystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound to NADP and p218 Inhibitor
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I5 W6 D27 Q28 F31 R32 L50 L57 R60 I94
Binding residue
(residue number reindexed from 1)		I12 W13 D34 Q35 F38 R39 L57 L64 R67 I101
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) I12 I27 W29 D34 Q35 F38 L64 T98 T120
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:5u26, PDBe:5u26, PDBj:5u26
PDBsum5u26
PubMed
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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