Structure of PDB 7r2i Chain A Binding Site BS01

Receptor Information
>7r2i Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGS
TFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMA
NAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGR
TSKKIVITDCGQLS
Ligand information
Ligand IDUPZ
InChIInChI=1S/C10H11N3O3/c1-3-16-10(15)7-5-11-8-4-9(14)12-13(8)6(7)2/h4-5H,3H2,1-2H3,(H,12,14)
InChIKeyUGSAIASUGJTLIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)C1=C(C)N2NC(=O)C=C2N=C1
OpenEye OEToolkits 2.0.7CCOC(=O)C1=C(N2C(=CC(=O)N2)N=C1)C
FormulaC10 H11 N3 O3
Nameethyl 7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
ChEMBL
DrugBank
ZINCZINC000000027938
PDB chain7r2i Chain A Residue 202 [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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PDB7r2i Human Cyclophilin D in complex with fragment
Resolution1.31 Å
Binding residue
(original residue number in PDB)		R55 G72 A101 N102 Q111
Binding residue
(residue number reindexed from 1)		R54 G71 A100 N101 Q110
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7r2i, PDBe:7r2i, PDBj:7r2i
PDBsum7r2i
PubMed
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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