Structure of PDB 6st3 Chain B Binding Site BS02

Receptor Information
>6st3 Chain B (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTD
GQDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTK
AMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFP
EGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERA
RAKVKYLTG
Ligand information
Ligand IDLUW
InChIInChI=1S/C21H17N5O3/c27-19(18-14-23-21(25-20(18)28)26-12-4-11-24-26)22-13-15-7-9-17(10-8-15)29-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,22,27)(H,23,25,28)
InChIKeyWBANHLSPTRNPCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1nc(ncc1C(=O)NCc2ccc(Oc3ccccc3)cc2)n4cccn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc(nc3O)n4cccn4
FormulaC21 H17 N5 O3
Name4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6st3 Chain B Residue 502 [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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PDB6st3 Structure-Activity Relationship and Crystallographic Studies on 4-Hydroxypyrimidine HIF Prolyl Hydroxylase Domain Inhibitors.
Resolution2.426 Å
Binding residue
(original residue number in PDB)		R252 T296 Y303 Y310 H313 D315 D320 R322 H374 V376 W389 F391
Binding residue
(residue number reindexed from 1)		R55 T99 Y106 Y113 H116 D118 D123 R125 H177 V179 W192 F194
Annotation score1
Binding affinityMOAD: ic50=0.256uM
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:6st3, PDBe:6st3, PDBj:6st3
PDBsum6st3
PubMed31751494
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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