Structure of PDB 8crh Chain B Binding Site BS01

Receptor Information

>8crh Chain B (length=201) Species: 498019 (Candidozyma auris)

RPKISLIVAALQPSMGIGAKGSLPWRLKNEMKYFKDVTSKAKDGHINAVV
MGRKTWELIPERFRPLAGRLNVILSRKNDDLIDSNGVYHFSSFDSVMKHL
EKDSFRFKDMPLDKIFIIGGSQIYNLLILDSRVDNLLVTQVHFVGEDADK
PQMDTFLDWDLSKWKRLEHDKLEQYVGLDVPRGLNEEGSYNYEYTMWEKA
Q

Ligand information

• Ligand ID: VIL
• InChI: InChI=1S/C11H16ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6,10H,14H2,1-2H3,(H3,13,15,16)/t10-/m1/s1
• InChIKey: NDMGACCSLHFEAQ-SNVBAGLBSA-N
• SMILES:
  CACTVS 3.385: CC1(C)NC(=N[CH](N)N1c2ccc(Cl)cc2)N
  CACTVS 3.385: CC1(C)NC(=N[C@@H](N)N1c2ccc(Cl)cc2)N
  OpenEye OEToolkits 2.0.7: CC1(NC(=NC(N1c2ccc(cc2)Cl)N)N)C
• Formula: C11 H16 Cl N5
• Name: 5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine
• PDB chain: 8crh Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8crh Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): I9 V10 E32 F36 I61 I120
• Binding residue (residue number reindexed from 1): I7 V8 E30 F34 I59 I118
• Annotation score: 1

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

External links

• PDB: RCSB:8crh, PDBe:8crh, PDBj:8crh
• PDBsum: 8crh
• PubMed: 37428844
• UniProt: A0A0L0P1H8