Structure of PDB 6cxm Chain B Binding Site BS02

Receptor Information
>6cxm Chain B (length=155) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMRLIWAQSTSGIIGRDNSIPWRLPEDLARFKEMTMGHPVVMGRLTWESL
PASVRPLPGRRNIVVTRDADYRAEGAEVVTDLPDEPDAWVIGGAQIYAMA
LARADRCEVTEVDIALTPLDGDARAPVLDDSWVATTGEWQTSTSGLRFRF
CSYRR
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 chain6cxm Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cxm Crystal structure of a dihydrofolate reductase from Mycobacterium smegmatis in complex with NADP and P218
Resolution2.65 Å
Binding residue
(original residue number in PDB)		W7 D28 F32 K33 L51 L58 R61 I92
Binding residue
(residue number reindexed from 1)		W6 D27 F31 K32 L50 L57 R60 I91
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I6 I21 W23 D28 L29 F32 L58 A89 T111
Catalytic site (residue number reindexed from 1) I5 I20 W22 D27 L28 F31 L57 A88 T110
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 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:6cxm, PDBe:6cxm, PDBj:6cxm
PDBsum6cxm
PubMed
UniProtI7FC10

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