Structure of PDB 4m2x Chain C Binding Site BS02

Receptor Information
>4m2x Chain C (length=159) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSL
PAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVY
ALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLR
YRLYSYHRS
Ligand information
Ligand IDTMQ
InChIInChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+1
InChIKeyNOYPYLRCIDNJJB-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(nc3N)N)C)C
CACTVS 3.341COc1cc(NCc2ccc3[nH+]c(N)nc(N)c3c2C)cc(OC)c1OC
OpenEye OEToolkits 1.5.0Cc1c(ccc2c1c(nc([nH+]2)N)N)CNc3cc(c(c(c3)OC)OC)OC
FormulaC19 H24 N5 O3
NameTRIMETREXATE
ChEMBL
DrugBank
ZINC
PDB chain4m2x Chain C Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m2x Selective inhibitors for dihydrofolate reductase from mycobacterium tuberculosis
Resolution2.26 Å
Binding residue
(original residue number in PDB)		I5 W6 A7 I20 R23 D27 Q28 F31 L50 P51 I94
Binding residue
(residue number reindexed from 1)		I5 W6 A7 I20 R23 D27 Q28 F31 L50 P51 I94
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:4m2x, PDBe:4m2x, PDBj:4m2x
PDBsum4m2x
PubMed
UniProtP9WNX1|DYR_MYCTU Dihydrofolate reductase (Gene Name=folA)

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