Brand  (β version)

PDB ID: 3R4O

Hetero Atom Contents

  The number of atoms exceeds 100,000.
  So, it can not be displayed here.

Select unit:

Select hetatm:   

close
information
centroid:
interaction residue:

Select chain:   Sequence  

Data format:   

Color scheme of protein:

Ligands
Code Name Style Show Link
FU3 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydro-6h-pyrrolo[3,4-D]pyrimidine-6-carboxamide PoSSuM
Non-standard Residues
Code Name Show
Glycosylation
Code Name Emphasize
Modification
Code Name Show

Structure summary

Code : 3R4O   PDBj   RCSB PDB   PDBe
Header : Chaperone/Chaperone inhibitor
Title : Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-D]pyrimidine-6-carboxamide
Release Data : 2011-04-27
Compound :
mol_id molecule chains synonym
1 Heat shock protein HSP 90-alpha A,B Heat shock 86 kDa, HSP 86, HSP86, Renal carcinoma antigen NY-REN-38
fragment: unp residues 9-225
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: HSP90AA1, HSP90A, HSPC1, HSPCA
Authors : Gajiwala, K.S.
Keywords : Chaperone, ATP binding, Chaperone-Chaperone inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 2.65 Å )
Citation :

Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Zehnder, L.,Bennett, M.,Meng, J.  et al.
(2011)  J.Med.Chem.  54 : 3368 - 3385

PubMed: 21438541
DOI: 10.1021/jm200128m

Reaction

Chain : A, B
UniProt : P07900 (HS90A_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
ATP + H2O = ADP + H(+) + phosphate 3.6.4.10 PubMed:12526792
-