PDB entry 3r4p

View 3r4p on RCSB PDB site
Description: 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
Class: Chaperone/Chaperone inhibitor
Keywords: Chaperone, ATP binding, Chaperone-Chaperone inhibitor complex
Deposited on 2011-03-17, released 2011-04-27
The last revision prior to the SCOPe 2.07 freeze date was dated 2012-04-11, with a file datestamp of 2012-04-06.
Experiment type: XRAY
Resolution: 1.7 Å
R-factor: 0.188
AEROSPACI score: 0.55 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Heat shock protein HSP 90-alpha
    Species: Homo sapiens [TaxId:9606]
    Gene: HSP90AA1, HSP90A, HSPC1, HSPCA
    Database cross-references and differences (RAF-indexed):
    • Uniprot P07900 (1-217)
      • expression tag (218-222)
    Domains in SCOPe 2.07: d3r4pa1, d3r4pa2
  • Chain 'B':
    Compound: Heat shock protein HSP 90-alpha
    Species: Homo sapiens [TaxId:9606]
    Gene: HSP90AA1, HSP90A, HSPC1, HSPCA
    Database cross-references and differences (RAF-indexed):
    • Uniprot P07900 (1-217)
      • initiating methionine (0)
      • expression tag (218-221)
    Domains in SCOPe 2.07: d3r4pb1, d3r4pb2
  • Heterogens: FU7, PO4, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >3r4pA (A:)
mdqpmeeeevetfafqaeiaqlmsliintfysnkeiflrelisnssdaldkiryesltdp
skldsgkelhinlipnkqdrtltivdtgigmtkadlinnlgtiaksgtkafmealqagad
ismigqfgvgfysaylvaekvtvitkhnddeqyawessaggsftvrtdtgepmgrgtkvi
lhlkedqteyleerrikeivkkhsqfigypitlfvekelehhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >3r4pA (A:)
dqpmeeeevetfafqaeiaqlmsliintfysnkeiflrelisnssdaldkiryesltdps
kldsgkelhinlipnkqdrtltivdtgigmtkadlinnlgtiaksgtkafmealqagadi
smigqfgvgfysaylvaekvtvitkhnddeqyawessaggsftvrtdtgepmgrgtkvil
hlkedqteyleerrikeivkkhsqfigypitlfvekelehhh

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >3r4pB (B:)
mdqpmeeeevetfafqaeiaqlmsliintfysnkeiflrelisnssdaldkiryesltdp
skldsgkelhinlipnkqdrtltivdtgigmtkadlinnlgtiaksgtkafmealqagad
ismigqfgvgfysaylvaekvtvitkhnddeqyawessaggsftvrtdtgepmgrgtkvi
lhlkedqteyleerrikeivkkhsqfigypitlfvekelehhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >3r4pB (B:)
mdqpmeeeevetfafqaeiaqlmsliintfysnkeiflrelisnssdaldkiryesltdp
skldsgkelhinlipnkqdrtltivdtgigmtkadlinnlgtiaksgtkafmealqagad
ismigqfgvgfysaylvaekvtvitkhnddeqyawessaggsftvrtdtgepmgrgtkvi
lhlkedqteyleerrikeivkkhsqfigypitlfvekelehh