Structure of PDB 6zbo Chain F Binding Site BS02

Receptor Information

>6zbo Chain F (length=196) Species: 9606 (Homo sapiens)

PALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDGDKITWI
EGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGTG
YVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPK
FDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERARAKVKYLT

Ligand information

• Ligand ID: QEQ
• InChI: InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,22H,3-6H2
• InChIKey: NTIRTFLRBFAPSX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cn(nn1)c2cnn(c2O)c3cc(ncn3)N4CCOCC4
  CACTVS 3.385: Oc1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4
• Formula: C13 H14 N8 O2
• Name: 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol;
  1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol
• PDB chain: 6zbo Chain F Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zbo Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat.
• Resolution: 1.79 Å
• Binding residue (original residue number in PDB): I256 M299 Y303 Y310 H313 D315 V376 R383
• Binding residue (residue number reindexed from 1): I47 M90 Y94 Y101 H104 D106 V167 R174
• Annotation score: 1

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

External links

• PDB: RCSB:6zbo, PDBe:6zbo, PDBj:6zbo
• PDBsum: 6zbo
• PubMed: 33792169
• UniProt: Q9GZT9|EGLN1_HUMAN Egl nine homolog 1 (Gene Name=EGLN1)