Structure of PDB 7ogi Chain A Binding Site BS01

Receptor Information

>7ogi Chain A (length=164) Species: 9606 (Homo sapiens)

GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGS
TFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMA
NAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGR
TSKKIVITDCGQLS

Ligand information

• Ligand ID: VDH
• InChI: InChI=1S/C20H22N6O3/c1-3-25-11-13-8-14(4-5-16(13)21-7-6-19(25)28)23-20(29)15-10-22-17-9-18(27)24-26(17)12(15)2/h4-5,8-10,21H,3,6-7,11H2,1-2H3,(H,23,29)(H,24,27)
• InChIKey: OCCBDBRLOQJNFE-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCN1Cc2cc(NC(=O)C3=C(C)N4NC(=O)C=C4N=C3)ccc2NCCC1=O
  OpenEye OEToolkits 2.0.7: CCN1Cc2cc(ccc2NCCC1=O)NC(=O)C3=C(N4C(=CC(=O)N4)N=C3)C
• Formula: C20 H22 N6 O3
• Name: N-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide;
  N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PDB chain: 7ogi Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ogi Human Cyclophilin D in complex with N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• Resolution: 1.01 Å
• Binding residue (original residue number in PDB): H54 R55 Q63 G72 T73 R82 A101 N102 T107 Q111
• Binding residue (residue number reindexed from 1): H53 R54 Q62 G71 T72 R81 A100 N101 T106 Q110
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 5.2.1.8: peptidylprolyl isomerase.

Gene Ontology

Molecular Function

• GO:0003755 peptidyl-prolyl cis-trans isomerase activity

Biological Process

• GO:0000413 protein peptidyl-prolyl isomerization
• GO:0006457 protein folding

External links

• PDB: RCSB:7ogi, PDBe:7ogi, PDBj:7ogi
• PDBsum: 7ogi
• UniProt: P30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)