Structure of PDB 5opc Chain A Binding Site BS02

Receptor Information
>5opc Chain A (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIENEE
PVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKMAN
FQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKIVM
DFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFAQI
KGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNVVG
YETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEYPL
KAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
Ligand information
Ligand IDA1Z
InChIInChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)
InChIKeyJGRXMPYUTJLTKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CNC(=O)c1ncc(cc1O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)c2cc(c(nc2)C(=O)NCC(=O)O)O
FormulaC14 H11 Cl N2 O4
NameVadadustat;
GSK128863
ChEMBLCHEMBL3646221
DrugBankDB12255
ZINCZINC000117532869
PDB chain5opc Chain A Residue 412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5opc Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L186 L188 T196 H199 D201 F207 I281 W296
Binding residue
(residue number reindexed from 1)		L176 L178 T186 H189 D191 F197 I271 W286
Annotation score1
Binding affinityMOAD: ic50=29uM
PDBbind-CN: -logKd/Ki=4.54,IC50=29uM
BindingDB: IC50=29000nM
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:5opc, PDBe:5opc, PDBj:5opc
PDBsum5opc
PubMed29435217
UniProtQ9NWT6|HIF1N_HUMAN Hypoxia-inducible factor 1-alpha inhibitor (Gene Name=HIF1AN)

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