Structure of PDB 7a1o Chain A Binding Site BS03

Receptor Information
>7a1o Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATAAEAVASGSGEPREEAGALGPAWDESQLRSYSFPTRPIPRLSQSDPRA
EELIENEEPVVLTDTNLVYPALKWDLEYLQENIGNGDFSVYSASTHKFLY
YDEKKMANFQNFKPRSNREEMKFHEFVEKLQDIQQRGGEERLYLQQTLND
TVGRKIVMDFLGFNWNWINKQQGKRGWGQLTSNLLLIGMEGNVTPAHYDE
QQNFFAQIKGYKRCILFPPDQFECLYPYPVHHPCDRQSQVDFDNPDYERF
PNFQNVVGYETVVGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPT
PKRIEYPLKAHQKVAIMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
Ligand information
Ligand IDQVT
InChIInChI=1S/C7H10O5/c1-2-4(6(9)10)3-5(8)7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/t4-/m0/s1
InChIKeyRLMBQTSJQCNDCM-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@H](CC(=O)C(=O)O)C(=O)O
CACTVS 3.385CC[CH](CC(=O)C(O)=O)C(O)=O
CACTVS 3.385CC[C@@H](CC(=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC(CC(=O)C(=O)O)C(=O)O
FormulaC7 H10 O5
Name4-ethyl-2-oxoglutarate;
(2~{S})-2-ethyl-4-oxidanylidene-pentanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain7a1o Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7a1o 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		Y145 L188 T196 H199 N205 F207 K214 H279 I281 W296
Binding residue
(residue number reindexed from 1)		Y143 L186 T194 H197 N203 F205 K212 H277 I279 W294
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:7a1o, PDBe:7a1o, PDBj:7a1o
PDBsum7a1o
PubMed34759269
UniProtQ9NWT6|HIF1N_HUMAN Hypoxia-inducible factor 1-alpha inhibitor (Gene Name=HIF1AN)

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