Structure of PDB 6zbn Chain A Binding Site BS01

Receptor Information
>6zbn Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDGDKITWI
EGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGTG
YVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPK
FDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERARAKVKYLTG
Ligand information
Ligand IDQEE
InChIInChI=1S/C15H16N6O3/c1-15(2,3)24-14(23)10-4-5-12(16-8-10)21-13(22)11(9-18-21)20-7-6-17-19-20/h4-9,22H,1-3H3
InChIKeyXGMXSZUIWLEBQB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)c1ccc(nc1)n2c(c(cn2)n3ccnn3)O
FormulaC15 H16 N6 O3
Name~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate;
tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate
ChEMBL
DrugBank
ZINC
PDB chain6zbn 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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PDB6zbn Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		Y303 Y310 H313 D315 R322 V376 R383 W389
Binding residue
(residue number reindexed from 1)		Y94 Y101 H104 D106 R113 V167 R174 W180
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:6zbn, PDBe:6zbn, PDBj:6zbn
PDBsum6zbn
PubMed33792169
UniProtQ9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)

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