Structure of PDB 8ii0 Chain A Binding Site BS01

Receptor Information
>8ii0 Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRAEELIEN
EEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLYYDEKKM
ANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLNDTVGRKI
VMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDEQQNFFA
QIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERFPNFQNV
VGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPKRIEY
PLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
Ligand information
Ligand IDP5I
InChIInChI=1S/C17H12ClN3O5/c18-11-3-1-2-9(4-11)12-6-14(26-21-12)10-5-13(22)16(19-7-10)17(25)20-8-15(23)24/h1-7,22H,8H2,(H,20,25)(H,23,24)
InChIKeyLXJZOEXMNSUCFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CNC(=O)c1ncc(cc1O)c2onc(c2)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2cc(on2)c3cc(c(nc3)C(=O)NCC(=O)O)O
FormulaC17 H12 Cl N3 O5
Name2-[[5-[3-(3-chlorophenyl)-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid;
(5-(3-(3-chlorophenyl)isoxazol-5-yl)-3-hydroxypicolinoyl)glycine
ChEMBL
DrugBank
ZINC
PDB chain8ii0 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ii0 A small-molecule FIH inhibitor binding to a tyrosine-flip pocket ameliorates obesity and MAFLD
Resolution2.04 Å
Binding residue
(original residue number in PDB)		Y102 Y103 D104 Y145 L188 H199 D201 F207 K214 H279 I281 W296
Binding residue
(residue number reindexed from 1)		Y94 Y95 D96 Y137 L180 H191 D193 F199 K206 H271 I273 W288
Annotation score1
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:8ii0, PDBe:8ii0, PDBj:8ii0
PDBsum8ii0
PubMed38923188
UniProtQ9NWT6|HIF1N_HUMAN Hypoxia-inducible factor 1-alpha inhibitor (Gene Name=HIF1AN)

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