Structure of PDB 2a0s Chain B Binding Site BS01

Receptor Information

>2a0s Chain B (length=163) Species: 5855 (Plasmodium vivax)

DQIAELLVESPLFSFNCAHFIAFKGFRETLHGHNYNVSLRLRGNIQGDGY
VIDFSILKEKVRKVCKQLDHHFILPMYSDVLNIQEVNDNFKITCEDNSEY
SFPKRDCVQIPIKHSSTEEIGLYILNQLIEEIDLPFLKTRSVNYMEVTVS
ESPSQKATVHRNI

Ligand information

• Ligand ID: BIO
• InChI: InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1
• InChIKey: LHQIJBMDNUYRAM-AWFVSMACSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H]([C@H](c1cnc2c(n1)C(=O)NC(=N2)N)O)O
  ACDLabs 10.04: O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)C
  CACTVS 3.341: C[CH](O)[CH](O)c1cnc2N=C(N)NC(=O)c2n1
  CACTVS 3.341: C[C@@H](O)[C@@H](O)c1cnc2N=C(N)NC(=O)c2n1
  OpenEye OEToolkits 1.5.0: CC(C(c1cnc2c(n1)C(=O)NC(=N2)N)O)O
• Formula: C9 H11 N5 O3
• Name: BIOPTERIN
• DrugBank: DB03886
• ZINC: ZINC000017129255
• PDB chain: 2a0s Chain B Residue 382

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2a0s Crystal structure of 6-pyruvoyl tetrahydropterin synthase (PTPS) from Plasmodium vivax at 2.2 A resolution
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y67 I69 D70 F71
• Binding residue (residue number reindexed from 1): Y50 I52 D53 F54
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.3.12: 6-pyruvoyltetrahydropterin synthase.

Gene Ontology

Molecular Function

• GO:0003874 6-pyruvoyltetrahydropterin synthase activity
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006729 tetrahydrobiopterin biosynthetic process

External links

• PDB: RCSB:2a0s, PDBe:2a0s, PDBj:2a0s
• PDBsum: 2a0s
• UniProt: A5K2B2