Structure of PDB 4h96 Chain B Binding Site BS02

Receptor Information
>4h96 Chain B (length=189) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVI
MGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNLV
SDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPL
ESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK
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 chain4h96 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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PDB4h96 Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I9 V10 A11 E32 F36 F66 L69 I112
Binding residue
(residue number reindexed from 1)		I6 V7 A8 E29 F33 F63 L66 I109
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M25 W27 E32 I33 F36 L69 V109 T133
Catalytic site (residue number reindexed from 1) M22 W24 E29 I30 F33 L66 V106 T130
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
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:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4h96, PDBe:4h96, PDBj:4h96
PDBsum4h96
PubMed23375226
UniProtP22906|DYR_CANAX Dihydrofolate reductase (Gene Name=DFR1)

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