Structure of PDB 7k62 Chain A Binding Site BS02

Receptor Information
>7k62 Chain A (length=165) Species: 1768 (Mycobacterium kansasii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHMVGLIWAQSTSGVIGRGGDIPWRVPEDLSHFKRITMGHTVVMGR
RTWDSLPASARPLPGRRNVVLSRQPGFVAEGAEVVGSLEDALTGPEDTWV
IGGEQIYTLALPRAIRCEVTEVDVDLPRDDDDALAPPLDETWQGDVGEWQ
VSRSGLRYRFHSYYR
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 chain7k62 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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PDB7k62 Crystal Structure of Dihydrofolate reductase from Mycobacterium kansasii in complex with NADP and inhibitor P218
Resolution2.05 Å
Binding residue
(original residue number in PDB)		I4 W5 A6 D26 L27 F30 K31 L49 P50 L56 R59 I94
Binding residue
(residue number reindexed from 1)		I11 W12 A13 D33 L34 F37 K38 L56 P57 L63 R66 I101
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I4 I19 W21 D26 L27 F30 L56 T91 T113
Catalytic site (residue number reindexed from 1) I11 I26 W28 D33 L34 F37 L63 T98 T120
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:7k62, PDBe:7k62, PDBj:7k62
PDBsum7k62
PubMed
UniProtA0A653EQ34

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