Structure of PDB 4h98 Chain A Binding Site BS02

Receptor Information
>4h98 Chain A (length=224) Species: 284593 (Nakaseomyces glabratus CBS 138) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPVVGIVAALLPEMGIGFQGNLPWRLAKEMKYFREVTTLTNDNSKQNVVI
MGRKTWESIPQKFRPLPKRINVVVSRSFDGELRKVEDGIYHSNSLRNCLT
ALQSSLANENKIERIYIIGGGEIYRQSMDLADHWLITKIMPLPETTIPQM
DTFLQKQELEQRFYDNSDKLVDFLPSSIQLEGRLTSQEWNGELVKGLPVQ
EKGYQFYFTLYTKKLEHHHHHHHH
Ligand information
Ligand ID14Q
InChIInChI=1S/C23H22N4O3/c1-3-19-18(22(24)27-23(25)26-19)6-4-5-14-9-16(11-17(10-14)28-2)15-7-8-20-21(12-15)30-13-29-20/h7-12H,3,5,13H2,1-2H3,(H4,24,25,26,27)
InChIKeyDEWBMLVREOXAJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O1c2ccc(cc2OC1)c3cc(cc(OC)c3)CC#Cc4c(nc(nc4N)N)CC
CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc4OCOc4c3
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccc4c(c3)OCO4
FormulaC23 H22 N4 O3
Name5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINCZINC000095921193
PDB chain4h98 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h98 Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I9 V10 A11 L25 E32 M33 F36 S61 I62 P63 F66 I121
Binding residue
(residue number reindexed from 1)		I6 V7 A8 L22 E29 M30 F33 S58 I59 P60 F63 I118
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L25 W27 E32 M33 F36 L69 I118 T140
Catalytic site (residue number reindexed from 1) L22 W24 E29 M30 F33 L66 I115 T137
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:0005575 cellular_component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4h98, PDBe:4h98, PDBj:4h98
PDBsum4h98
PubMed23375226
UniProtQ6FPH0

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