Structure of PDB 7r2l Chain A Binding Site BS01

Receptor Information
>7r2l 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 IDUX5
InChIInChI=1S/C15H15N5O2/c1-9-12(8-17-13-6-14(21)19-20(9)13)15(22)18-7-10-2-4-11(16)5-3-10/h2-6,8H,7,16H2,1H3,(H,18,22)(H,19,21)
InChIKeyKOARMAYNUOYQCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C=NC2=CC(=O)NN12)C(=O)NCc3ccc(cc3)N
CACTVS 3.385CC1=C(C=NC2=CC(=O)NN12)C(=O)NCc3ccc(N)cc3
FormulaC15 H15 N5 O2
NameN-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide;
~{N}-[(4-aminophenyl)methyl]-7-methyl-2-oxidanylidene-1,6-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7r2l Chain A Residue 201 [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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PDB7r2l Human Cyclophilin D in complex with N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
Resolution1.1 Å
Binding residue
(original residue number in PDB)		H54 R55 G72 R82 A101 N102 A103 T107 G109
Binding residue
(residue number reindexed from 1)		H53 R54 G71 R81 A100 N101 A102 T106 G108
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:7r2l, PDBe:7r2l, PDBj:7r2l
PDBsum7r2l
PubMed
UniProtP30405|PPIF_HUMAN Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Gene Name=PPIF)

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