Structure of PDB 5op8 Chain A Binding Site BS02

Receptor Information
>5op8 Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEEPVVL
TDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMANFQNF
KPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVMDFLG
FNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQIKGYK
RCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVGYETV
VGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPLKAHQ
KVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
Ligand information
Ligand IDA1H
InChIInChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
InChIKeyIJMBOKOTALXLKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4
OpenEye OEToolkits 2.0.6c1cn(nn1)C2=CNN(C2=O)c3cc(ncn3)N4CCOCC4
FormulaC13 H14 N8 O2
Name2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one
ChEMBLCHEMBL3646118
DrugBankDB15642
ZINCZINC000167006010
PDB chain5op8 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5op8 Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y93 Q147 L188 H199 D201 F207 K214 H279 I281 W296
Binding residue
(residue number reindexed from 1)		Y79 Q133 L174 H185 D187 F193 K200 H265 I267 W282
Annotation score1
Binding affinityMOAD: ic50=66uM
PDBbind-CN: -logKd/Ki=4.18,IC50=66uM
BindingDB: IC50=31000nM
Enzymatic activity
Enzyme Commision number 1.14.11.30: hypoxia-inducible factor-asparagine dioxygenase.
1.14.11.n4: ankyrin-repeat-histidine dioxagenase.
Gene Ontology
Molecular Function
GO:0003714 transcription corepressor activity
GO:0005112 Notch binding
GO:0005515 protein binding
GO:0008198 ferrous iron binding
GO:0008270 zinc ion binding
GO:0019826 oxygen sensor activity
GO:0031406 carboxylic acid binding
GO:0036139 peptidyl-histidine dioxygenase activity
GO:0036140 [protein]-asparagine 3-dioxygenase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0051059 NF-kappaB binding
GO:0051213 dioxygenase activity
GO:0062101 peptidyl-aspartic acid 3-dioxygenase activity
GO:0071532 ankyrin repeat binding
Biological Process
GO:0045663 positive regulation of myoblast differentiation
GO:0045746 negative regulation of Notch signaling pathway
GO:0045892 negative regulation of DNA-templated transcription
GO:2001214 positive regulation of vasculogenesis
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5op8, PDBe:5op8, PDBj:5op8
PDBsum5op8
PubMed29435217
UniProtQ9NWT6|HIF1N_HUMAN Hypoxia-inducible factor 1-alpha inhibitor (Gene Name=HIF1AN)

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