Structure of PDB 1m78 Chain B Binding Site BS02

Receptor Information
>1m78 Chain B (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 IDCLZ
InChIInChI=1S/C8H8ClN5/c9-6-3(10)1-2-4-5(6)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14)
InChIKeyJZWXVYNQIJJTKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c2c(Cl)c(N)ccc2n1
OpenEye OEToolkits 2.0.7c1cc2c(c(c1N)Cl)c(nc(n2)N)N
ACDLabs 12.01Nc1nc(N)nc2ccc(N)c(Cl)c21
FormulaC8 H8 Cl N5
Name5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE
ChEMBLCHEMBL6708
DrugBank
ZINCZINC000013282329
PDB chain1m78 Chain B Residue 196 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1m78 X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and an Inhibited Ternary Complex.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		I9 V10 M25 E32 F36 I112
Binding residue
(residue number reindexed from 1)		I9 V10 M25 E32 F36 I112
Annotation score1
Binding affinityMOAD: ic50=52nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1m78, PDBe:1m78, PDBj:1m78
PDBsum1m78
PubMed9374515
UniProtP22906|DYR_CANAX Dihydrofolate reductase (Gene Name=DFR1)

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