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3R4P

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

Functional Information from GO Data
ChainGOidnamespacecontents
A0005524molecular_functionATP binding
A0006457biological_processprotein folding
A0016887molecular_functionATP hydrolysis activity
A0051082molecular_functionunfolded protein binding
A0140662molecular_functionATP-dependent protein folding chaperone
B0005524molecular_functionATP binding
B0006457biological_processprotein folding
B0016887molecular_functionATP hydrolysis activity
B0051082molecular_functionunfolded protein binding
B0140662molecular_functionATP-dependent protein folding chaperone
Functional Information from PDB Data
site_idAC1
Number of Residues18
DetailsBINDING SITE FOR RESIDUE FU7 A 901
ChainResidue
AHOH6
AGLY97
AMET98
AASP102
AASN106
ALEU107
APHE138
ATHR184
AHOH377
APO4903
AHOH7
AASN51
ASER52
AASP54
AALA55
ALYS58
AASP93
AILE96

site_idAC2
Number of Residues10
DetailsBINDING SITE FOR RESIDUE PO4 A 902
ChainResidue
AGLU200
AARG201
AHOH249
AHOH284
AHOH314
AHOH329
AHOH366
BGLU62
BLYS69
BHIS154

site_idAC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE PO4 A 903
ChainResidue
ATHR99
AASP102
AHIS154
AHOH253
AHOH257
AFU7901

site_idAC4
Number of Residues6
DetailsBINDING SITE FOR RESIDUE PO4 A 904
ChainResidue
AGLU62
ALYS69
AHIS154
AHOH257
AHOH268
AHOH395

site_idAC5
Number of Residues18
DetailsBINDING SITE FOR RESIDUE FU7 B 901
ChainResidue
BHOH3
BASN51
BSER52
BASP54
BALA55
BLYS58
BASP93
BILE96
BGLY97
BMET98
BASP102
BASN106
BLEU107
BPHE138
BTHR184
BHOH237
BHOH239
BHOH242

Functional Information from PROSITE/UniProt
site_idPS00298
Number of Residues10
DetailsHSP90 Heat shock hsp90 proteins family signature. YsNKEIFLRE
ChainResidueDetails
ATYR38-GLU47

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues6
DetailsBinding site: {}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues2
DetailsBinding site: {"evidences":[{"evidenceCode":"ECO:0000250"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues4
DetailsModified residue: {"description":"N6-acetyllysine","evidences":[{"source":"UniProtKB","id":"P07901","evidenceCode":"ECO:0000250"}]}
ChainResidueDetails

238895

PDB entries from 2025-07-16

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