Structure of PDB 5ox6 Chain A Binding Site BS02

Receptor Information
>5ox6 Chain A (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTD
GQLVSQKSDSSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKL
GSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAK
VSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAIT
VWYFDADERARAKVKYLKGVRV
Ligand information
Ligand IDA1Z
InChIInChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)
InChIKeyJGRXMPYUTJLTKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CNC(=O)c1ncc(cc1O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)c2cc(c(nc2)C(=O)NCC(=O)O)O
FormulaC14 H11 Cl N2 O4
NameVadadustat;
GSK128863
ChEMBLCHEMBL3646221
DrugBankDB12255
ZINCZINC000117532869
PDB chain5ox6 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ox6 Molecular and cellular mechanisms of HIF prolyl hydroxylase inhibitors in clinical trials.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		M299 Y303 Y310 H313 D315 Y329 H374 V376 R383
Binding residue
(residue number reindexed from 1)		M112 Y116 Y123 H126 D128 Y142 H187 V189 R196
Annotation score1
Binding affinityMOAD: ic50=0.029uM
PDBbind-CN: -logKd/Ki=7.54,IC50=0.029uM
BindingDB: IC50=410nM
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:5ox6, PDBe:5ox6, PDBj:5ox6
PDBsum5ox6
PubMed29435217
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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