Structure of PDB 5ujf Chain A Binding Site BS01

Receptor Information
>5ujf Chain A (length=161) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMMVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWD
SLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQ
VYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSG
LRYRLYSYHRS
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 chain5ujf Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ujf Crystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound p218 Inhibitor
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I5 W6 G17 D27 Q28 F31 R32 P51 R60 I94
Binding residue
(residue number reindexed from 1)		I7 W8 G19 D29 Q30 F33 R34 P53 R62 I96
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) I7 I22 W24 D29 Q30 F33 L59 T93 T115
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:5ujf, PDBe:5ujf, PDBj:5ujf
PDBsum5ujf
PubMed
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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