Structure of PDB 1ia3 Chain A Binding Site BS02

Receptor Information
>1ia3 Chain A (length=192) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRN
AVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSL
NLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLK
FPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK
Ligand information
Ligand IDTQ5
InChIInChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
InChIKeyMNYDVPDMLAJJPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n3c2c(c(Sc1ccc(cc1)C(C)(C)C)ccc2)c(nc3N)N
OpenEye OEToolkits 1.5.0CC(C)(C)c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N
CACTVS 3.341CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
FormulaC18 H20 N4 S
Name5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE
ChEMBLCHEMBL329985
DrugBankDB01958
ZINCZINC000008657832
PDB chain1ia3 Chain A Residue 194 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ia3 X-ray Crystal Structures of Candida albicans Dihydrofolate Reductase: High Resolution Ternary Complexes in Which the Dihydronicotinamide Moiety of NADPH is Displaced by an inhibitor
Resolution1.78 Å
Binding residue
(original residue number in PDB)		I9 V10 I19 E32 I33 F36 I112
Binding residue
(residue number reindexed from 1)		I9 V10 I19 E32 I33 F36 I112
Annotation score1
Binding affinityMOAD: ic50=8nM
BindingDB: IC50=8nM
Enzymatic activity
Catalytic site (original residue number in PDB) M25 W27 E32 I33 F36 L69 V109 T133
Catalytic site (residue number reindexed from 1) M25 W27 E32 I33 F36 L69 V109 T133
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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Biological Process
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Cellular Component
External links
PDB RCSB:1ia3, PDBe:1ia3, PDBj:1ia3
PDBsum1ia3
PubMed11520201
UniProtP22906|DYR_CANAX Dihydrofolate reductase (Gene Name=DFR1)

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