Structure of PDB 4ai8 Chain A Binding Site BS01

Receptor Information
>4ai8 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 IDDZA
InChIInChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
InChIKeyNOQGZXFMHARMLW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)NC(=O)CCC(=O)O
CACTVS 3.385CN(C)NC(=O)CCC(O)=O
ACDLabs 12.01O=C(NN(C)C)CCC(=O)O
FormulaC6 H12 N2 O3
NameDAMINOZIDE
ChEMBLCHEMBL2164243
DrugBank
ZINCZINC000001532111
PDB chain4ai8 Chain A Residue 1358 [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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PDB4ai8 Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y145 T196 H199 D201 N205 F207 K214 H279
Binding residue
(residue number reindexed from 1)		Y135 T186 H189 D191 N195 F197 K204 H269
Annotation score2
Binding affinityMOAD: ic50>100uM
PDBbind-CN: -logKd/Ki=4.00,IC50>100uM
BindingDB: IC50=>100000nM
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:4ai8, PDBe:4ai8, PDBj:4ai8
PDBsum4ai8
PubMed22724510
UniProtQ9NWT6|HIF1N_HUMAN Hypoxia-inducible factor 1-alpha inhibitor (Gene Name=HIF1AN)

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