Structure of PDB 5a3u Chain B Binding Site BS02

Receptor Information
>5a3u Chain B (length=202) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTD
GDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVAC
YPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQ
FADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERARAKVK
YL
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 B Residue 1406 [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)		M299 Y303 R322 H374 R383 W389
Binding residue
(residue number reindexed from 1)		M97 Y101 R120 H172 R181 W187
Annotation score1
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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