Structure of PDB 8j1k Chain A Binding Site BS01

Receptor Information
>8j1k Chain A (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFITW
IEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGT
GYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEP
KFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERARAKVKYLTG
Ligand information
Ligand IDSY6
InChIInChI=1S/C20H18N6O3/c21-7-13-2-1-12(8-22-13)9-24-20(29)18-19(28)15-3-4-17(25-16(15)10-23-18)26-6-5-14(27)11-26/h1-4,8,10,14,27-28H,5-6,9,11H2,(H,24,29)/t14-/m1/s1
InChIKeyROTOKWNRJPNVEV-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc(nc4)C#N
CACTVS 3.385O[C@@H]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc(nc4)C#N
OpenEye OEToolkits 2.0.7c1cc(ncc1CNC(=O)c2c(c3ccc(nc3cn2)N4CCC(C4)O)O)C#N
OpenEye OEToolkits 2.0.7c1cc(ncc1CNC(=O)c2c(c3ccc(nc3cn2)N4CC[C@H](C4)O)O)C#N
FormulaC20 H18 N6 O3
NameN-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3R)-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8j1k Chain A Residue 501 [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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PDB8j1k co-crystal structure of non-carboxylic acid inhibitor with PHD2
Resolution2.451 Å
Binding residue
(original residue number in PDB)		M299 Y303 H313 D315 R322 H374 V376 A385 W389
Binding residue
(residue number reindexed from 1)		M91 Y95 H105 D107 R114 H166 V168 A177 W181
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:8j1k, PDBe:8j1k, PDBj:8j1k
PDBsum8j1k
PubMed
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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