Structure of PDB 3qlw Chain B Binding Site BS02

Receptor Information
>3qlw Chain B (length=190) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAV
IMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSLNL
VSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFP
LESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK
Ligand information
Ligand IDN22
InChIInChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKeyNNFDQABYXZBKRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
ACDLabs 10.04n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
FormulaC17 H20 N4 O2
Name5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
ChEMBLCHEMBL485961
DrugBankDB08234
ZINC
PDB chain3qlw Chain B Residue 194 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qlw Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Resolution2.504 Å
Binding residue
(original residue number in PDB)		I9 V10 M25 E32 F36 I112
Binding residue
(residue number reindexed from 1)		I7 V8 M23 E30 F34 I110
Annotation score1
Binding affinityMOAD: ic50=100nM
BindingDB: IC50=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) M25 W27 E32 I33 F36 L69 V109 T133
Catalytic site (residue number reindexed from 1) M23 W25 E30 I31 F34 L67 V107 T131
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:3qlw, PDBe:3qlw, PDBj:3qlw
PDBsum3qlw
PubMed21726415
UniProtP22906|DYR_CANAX Dihydrofolate reductase (Gene Name=DFR1)

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