Structure of PDB 2w3w Chain A Binding Site BS01

Receptor Information
>2w3w Chain A (length=164) Species: 1764 (Mycobacterium avium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWE
SLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVI
GGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLA
SRSGLRYRFHSYRR
Ligand information
Ligand IDVG9
InChIInChI=1S/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)
InChIKeyKKMWDWUZXFYKLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
ACDLabs 10.04n1cc(c(c2c1nc(nc2N)N)C)CNc3cc(OCC)ccc3OCC
OpenEye OEToolkits 1.5.0CCOc1ccc(c(c1)NCc2cnc3c(c2C)c(nc(n3)N)N)OCC
FormulaC19 H24 N6 O2
Name6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
ChEMBLCHEMBL279679
DrugBank
ZINCZINC000003814952
PDB chain2w3w Chain A Residue 1168 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w3w Structural Basis for Selective Inhibition of Mycobacterium Avium Dihydrofolate Reductase by a Lipophilic Antifolate
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V9 W10 A11 I24 D31 L32 F35 L61 I102 R166
Binding residue
(residue number reindexed from 1)		V7 W8 A9 I22 D29 L30 F33 L59 I100 R164
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V9 I24 W26 D31 L32 F35 L61 P99 T121
Catalytic site (residue number reindexed from 1) V7 I22 W24 D29 L30 F33 L59 P97 T119
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:2w3w, PDBe:2w3w, PDBj:2w3w
PDBsum2w3w
PubMed
UniProtO30463

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