Structure of PDB 3kcx Chain A Binding Site BS02

Receptor Information
>3kcx Chain A (length=332) 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
VGPGDVLYIPMYWWHHIESLLNGGITITVNFWYKGAPTPEYPLKAHQKVA
IMRNIEKMLGEALGNPQEVGPLLNTMIKGRYN
Ligand information
Ligand IDCQL
InChIInChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
InChIKeyQCDFBFJGMNKBDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc(c(c2nc1)O)I)Cl
ACDLabs 11.02Ic1c(O)c2ncccc2c(Cl)c1
CACTVS 3.352Oc1c(I)cc(Cl)c2cccnc12
FormulaC9 H5 Cl I N O
Name5-chloro-7-iodoquinolin-8-ol;
Clioquinol
ChEMBLCHEMBL497
DrugBankDB04815
ZINCZINC000006409735
PDB chain3kcx Chain A Residue 1 [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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PDB3kcx Crystal structures of human FIH-1 in complex with quinol family inhibitors
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L188 F207 I273 H279 I281 W296
Binding residue
(residue number reindexed from 1)		L174 F193 I259 H265 I267 W282
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:3kcx, PDBe:3kcx, PDBj:3kcx
PDBsum3kcx
PubMed20396966
UniProtQ9NWT6|HIF1N_HUMAN Hypoxia-inducible factor 1-alpha inhibitor (Gene Name=HIF1AN)

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