eF-site ID 3r4o-AB PDB Code 3r4o Chain A, B click to enlarge 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 Classification Chaperone/Chaperone inhibitor Compound Heat shock protein HSP 90-alpha Source Homo sapiens (Human) (HS90A_HUMAN) Sequence A:  VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDAL DKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGI GMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGV GFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDT GEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY PITLFVEKEL B:  VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDAL DKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGI GMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGV GFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDT GEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY PITLFVEKEL Description Functional site 1) chain A residue 51 type sequence N description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 2) chain A residue 52 type sequence S description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 3) chain A residue 54 type sequence D description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 4) chain A residue 55 type sequence A description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 5) chain A residue 58 type sequence K description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 6) chain A residue 93 type sequence D description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 7) chain A residue 97 type sequence G description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 8) chain A residue 98 type sequence M description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 9) chain A residue 102 type sequence D description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 10) chain A residue 106 type sequence N description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 11) chain A residue 107 type sequence L description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 12) chain A residue 112 type sequence K description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 13) chain A residue 138 type sequence F description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 14) chain A residue 184 type sequence T description BINDING SITE FOR RESIDUE FU3 A 901 source : AC1 15) chain B residue 51 type sequence N description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 16) chain B residue 52 type sequence S description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 17) chain B residue 54 type sequence D description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 18) chain B residue 55 type sequence A description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 19) chain B residue 58 type sequence K description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 20) chain B residue 93 type sequence D description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 21) chain B residue 97 type sequence G description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 22) chain B residue 98 type sequence M description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 23) chain B residue 102 type sequence D description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 24) chain B residue 106 type sequence N description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 25) chain B residue 107 type sequence L description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 26) chain B residue 120 type sequence E description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 27) chain B residue 138 type sequence F description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 28) chain B residue 184 type sequence T description BINDING SITE FOR RESIDUE FU3 B 901 source : AC2 29) chain A residue 38-47 type prosite sequence YSNKEIFLRE description HSP90 Heat shock hsp90 proteins family signature. YsNKEIFLRE source prosite : PS00298 30) chain A residue 51 type BINDING sequence N description source Swiss-Prot : SWS_FT_FI1 31) chain A residue 93 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1 32) chain A residue 138 type BINDING sequence F description source Swiss-Prot : SWS_FT_FI1 33) chain B residue 51 type BINDING sequence N description source Swiss-Prot : SWS_FT_FI1 34) chain B residue 93 type BINDING sequence D description source Swiss-Prot : SWS_FT_FI1 35) chain B residue 138 type BINDING sequence F description source Swiss-Prot : SWS_FT_FI1 36) chain A residue 112 type BINDING sequence K description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 37) chain B residue 112 type BINDING sequence K description BINDING => ECO:0000250 source Swiss-Prot : SWS_FT_FI2 38) chain A residue 58 type MOD_RES sequence K description N6-acetyllysine => ECO:0000250|UniProtKB:P07901 source Swiss-Prot : SWS_FT_FI3 39) chain A residue 84 type MOD_RES sequence K description N6-acetyllysine => ECO:0000250|UniProtKB:P07901 source Swiss-Prot : SWS_FT_FI3 40) chain B residue 58 type MOD_RES sequence K description N6-acetyllysine => ECO:0000250|UniProtKB:P07901 source Swiss-Prot : SWS_FT_FI3 41) chain B residue 84 type MOD_RES sequence K description N6-acetyllysine => ECO:0000250|UniProtKB:P07901 source Swiss-Prot : SWS_FT_FI3

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