Structure of PDB 4h97 Chain A Binding Site BS02

Receptor Information
>4h97 Chain A (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 ID53S
InChIInChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1
InChIKeyQVXYJVHNRPNRJL-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C
ACDLabs 10.04C(#CC(c2cc(c1ccc(cc1)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
CACTVS 3.341COc1cc(cc(c1)c2ccc(C)cc2)[CH](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C
CACTVS 3.341COc1cc(cc(c1)c2ccc(C)cc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N
FormulaC23 H24 N4 O
Name5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
ChEMBLCHEMBL575218
DrugBankDB07141
ZINCZINC000045299615
PDB chain4h97 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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PDB4h97 Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I9 V10 E32 F36 I112
Binding residue
(residue number reindexed from 1)		I7 V8 E30 F34 I110
Annotation score1
Binding affinityMOAD: ic50=22nM
BindingDB: IC50=22nM
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:4h97, PDBe:4h97, PDBj:4h97
PDBsum4h97
PubMed23375226
UniProtP22906|DYR_CANAX Dihydrofolate reductase (Gene Name=DFR1)

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