Structure of PDB 5a3u Chain C Binding Site BS02

Receptor Information
>5a3u Chain C (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTRGDKI
TWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGN
GTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADI
EPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERARAKVKYLT
Ligand information
Ligand IDR8J
InChIInChI=1S/C11H8N6O3/c18-10-8(16-4-3-13-15-16)6-14-17(10)9-2-1-7(5-12-9)11(19)20/h1-6,14H,(H,19,20)
InChIKeyMRJSXXCYZJCFSP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ncc1C(=O)O)N2C(=O)C(=CN2)n3ccnn3
CACTVS 3.385OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O
FormulaC11 H8 N6 O3
Name6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid
ChEMBL
DrugBank
ZINCZINC000167031557
PDB chain5a3u Chain C Residue 1407 [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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PDB5a3u Potent and Selective Triazole-Based Inhibitors of the Hypoxia-Inducible Factor Prolyl-Hydroxylases with Activity in the Murine Brain.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Y303 H313 D315 R383 W389
Binding residue
(residue number reindexed from 1)		Y97 H107 D109 R177 W183
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.32,IC50=4.8nM
Enzymatic activity
Enzyme Commision number 1.14.11.29: hypoxia-inducible factor-proline dioxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0031418 L-ascorbic acid binding

View graph for
Molecular Function
External links
PDB RCSB:5a3u, PDBe:5a3u, PDBj:5a3u
PDBsum5a3u
PubMed26147748
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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