Structure of PDB 4anp Chain A Binding Site BS02

Receptor Information
>4anp Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAY
NYRHGQPIPRVEYMEEEKKTWGTVFKTLKSLYKTHACYEYNHIFPLLEKY
CGFHEDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCT
QYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDE
YIEKLATIYWFTVEFGLCKQGDSIKAYGAGLLSSFGELQYCLSEKPKLLP
LELEKTAIQNYTVTEFQPLYYVAESFNDAKEKVRNFAATIPRPFSVRYDP
YTQRIEVLD
Ligand information
Ligand ID3QI
InChIInChI=1S/C14H13N3OS2/c1-7-4-5-15-10(6-7)17-13(18)11-8(2)9(3)20-12(11)16-14(17)19/h4-6H,1-3H3,(H,16,19)
InChIKeyNYDQMBWQPMNQIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccnc(c1)N2C(=Nc3sc(C)c(C)c3C2=O)S
OpenEye OEToolkits 1.7.6Cc1ccnc(c1)N2C(=O)c3c(c(sc3N=C2S)C)C
ACDLabs 12.01O=C1c3c(c(sc3N=C(S)N1c2nccc(c2)C)C)C
FormulaC14 H13 N3 O S2
Name5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHYDROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE
ChEMBL
DrugBank
ZINCZINC000000160148
PDB chain4anp Chain A Residue 1427 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4anp Structural and Mechanistic Basis of the Interaction between a Pharmacological Chaperone and Human Phenylalanine Hydroxylase.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		F254 P279 P281 H285 W326 E330
Binding residue
(residue number reindexed from 1)		F138 P163 P165 H169 W210 E214
Annotation score1
Binding affinityMOAD: Ki=200uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4anp, PDBe:4anp, PDBj:4anp
PDBsum4anp
PubMed22549968
UniProtP00439|PH4H_HUMAN Phenylalanine-4-hydroxylase (Gene Name=PAH)

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