Structure of PDB 1tg2 Chain A Binding Site BS02

Receptor Information
>1tg2 Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAY
NYRHGQPIPRVEYMEEEKKTWGTVFKTLKSLYKTHACYEYNHIFPLLEKY
CGFHEDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCT
QYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGTPDE
YIEKLATIYWFTVEFGLCKQGDSIKAYGAGLLSSFGELQYCLSEKPKLLP
LELEKTAIQNYTVTEFQPLYYVAESFNDAKEKVRNFAATIPRPFSVRYDP
YTQRIEVL
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 chain1tg2 Chain A Residue 426 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tg2 Correction of kinetic and stability defects by tetrahydrobiopterin in phenylketonuria patients with certain phenylalanine hydroxylase mutations.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L249 S251 F254 Y325
Binding residue
(residue number reindexed from 1)		L133 S135 F138 Y209
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H285 H290 E330 S349
Catalytic site (residue number reindexed from 1) H169 H174 E214 S233
Enzyme Commision number 1.14.16.1: phenylalanine 4-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016714 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced pteridine as one donor, and incorporation of one atom of oxygen
Biological Process
GO:0009072 aromatic amino acid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1tg2, PDBe:1tg2, PDBj:1tg2
PDBsum1tg2
PubMed15557004
UniProtP00439|PH4H_HUMAN Phenylalanine-4-hydroxylase (Gene Name=PAH)

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