Structure of PDB 8a0z Chain B Binding Site BS02

Receptor Information
>8a0z Chain B (length=202) Species: 498019 (Candidozyma auris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRPKISLIVAALQPSMGIGAKGSLPWRLKNEMKYFKDVTSKAKDGHINAV
VMGRKTWELIPERFRPLAGRLNVILSRKNDDLIDSNGVYHFSSFDSVMKH
LEKDSFRFKDMPLDKIFIIGGSQIYNLLILDSRVDNLLVTQVHFVGEDAD
KPQMDTFLDWDLSKWKRLEHDKLEQYVGLDVPRGLNEEGSYNYEYTMWEK
AQ
Ligand information
Ligand IDCP6
InChIInChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKeyWKSAUQYGYAYLPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl
ACDLabs 10.04Clc2ccc(c1c(nc(nc1CC)N)N)cc2
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)cc2
FormulaC12 H13 Cl N4
Name5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE;
PYRIMETHAMINE
ChEMBLCHEMBL36
DrugBankDB00205
ZINCZINC000000057464
PDB chain8a0z Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a0z Crystal structure of candida auris
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I9 E32 M33 F36 I120
Binding residue
(residue number reindexed from 1)		I8 E31 M32 F35 I119
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:8a0z, PDBe:8a0z, PDBj:8a0z
PDBsum8a0z
PubMed
UniProtA0A0L0P1H8

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