Structure of PDB 2v6t Chain A Binding Site BS01

Receptor Information
>2v6t Chain A (length=99) Species: 383379 (Toxoplasma gondii RH) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARLAANSARLLQLHKTVPQWHLTDGHLSIKRKFQFSDFNEAWGFMSRVAL
YADKVDHHPNWYNVYNTVDVELSTHDAAGLTEKDFALAKFMDDAAKNFE
Ligand information
Ligand IDH2B
InChIInChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1
InChIKeyZHQJVZLJDXWFFX-RPDRRWSUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H]([C@H]1CNC2=NC(=NC(=O)C2=N1)N)O)O
OpenEye OEToolkits 1.5.0CC(C(C1CNC2=NC(=NC(=O)C2=N1)N)O)O
CACTVS 3.341C[CH](O)[CH](O)[CH]1CNC2=NC(=NC(=O)C2=N1)N
CACTVS 3.341C[C@H](O)[C@H](O)[C@H]1CNC2=NC(=NC(=O)C2=N1)N
ACDLabs 10.04O=C1N=C(N=C2NCC(N=C12)C(O)C(O)C)N
FormulaC9 H13 N5 O3
Name2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE;
QUINONOID 7,8-TETRAHYDROBIOPTERIN
ChEMBL
DrugBankDB02562
ZINC
PDB chain2v6t Chain A Residue 1104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2v6t Crystal Structures of Toxoplasma Gondii Pterin-4A-Carbinolamine Dehydratase and Comparisons with Mammalian and Parasite Orthologues.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D60 H61 H62 H79 D80
Binding residue
(residue number reindexed from 1)		D56 H57 H58 H75 D76
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D57 H61 H62 H79 D80 D88
Catalytic site (residue number reindexed from 1) D53 H57 H58 H75 D76 D84
Enzyme Commision number 4.2.1.96: 4a-hydroxytetrahydrobiopterin dehydratase.
Gene Ontology
Molecular Function
GO:0008124 4-alpha-hydroxytetrahydrobiopterin dehydratase activity
GO:0016829 lyase activity
Biological Process
GO:0006729 tetrahydrobiopterin biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2v6t, PDBe:2v6t, PDBj:2v6t
PDBsum2v6t
PubMed18215430
UniProtQ2Q449

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