Structure of PDB 6st3 Chain A Binding Site BS01

Receptor Information
>6st3 Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDG
QLVSQIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGR
TKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRI
FPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADE
RARAKVKYLT
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 A Residue 601 [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 R322 H374 V376 W389 F391
Binding residue
(residue number reindexed from 1)		R57 T101 Y108 Y115 H118 D120 R127 H179 V181 W194 F196
Annotation score1
Binding affinityMOAD: ic50=0.256uM
PDBbind-CN: -logKd/Ki=7.03,IC50=0.094uM
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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