2CCS

HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL

2CCS の概要

• エントリーDOI: 10.2210/pdb2ccs/pdb
• 関連するPDBエントリー: 1BYQ 1OSF 1UY6 1UY7 1UY8 1UY9 1UYC 1UYD 1UYE 1UYF 1UYG 1UYH 1UYI 1UYK 1UYL 1YC1 1YC3 1YC4 1YER 1YES 1YET 2BSM 2BT0 2BYH 2BYI 2BZ5 2C2L 2CCT 2CCU
• 分子名称: HEAT SHOCK PROTEIN HSP-90 ALPHA, 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL (3 entities in total)
• 機能のキーワード: heat-shock protein-complex, hsp90, atpase, pyrazole, chaperone, atp-binding, heat shock, nucleotide-binding, phosphorylation
• 由来する生物種: HOMO SAPIENS (HUMAN)
• 細胞内の位置: Nucleus : P07900
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 26910.54

構造登録者

Barril, X.,Beswick, M.C.,Collier, A.,Drysdale, M.J.,Dymock, B.W.,Fink, A.,Grant, K.,Howes, R.,Jordan, A.M.,Massey, A.,Surgenor, A.,Wayne, J.,Workman, P.,Wright, L. (登録日: 2006-01-18, 公開日: 2006-02-22, 最終更新日: 2024-05-08)

主引用文献

Barril, X.,Beswick, M.C.,Collier, A.,Drysdale, M.J.,Dymock, B.W.,Fink, A.,Grant, K.,Howes, R.,Jordan, A.M.,Massey, A.,Surgenor, A.,Wayne, J.,Workman, P.,Wright, L.
4-Amino derivatives of the Hsp90 inhibitor CCT018159.
Bioorg. Med. Chem. Lett., 16:2543-2548, 2006

PubMed Abstract: Novel piperazinyl, morpholino and piperidyl derivatives of the pyrazole-based Hsp90 inhibitor CCT018159 are described. Structure-activity relationships have been elucidated by X-ray co-crystal analysis of the new compounds bound to the N-terminal domain of human Hsp90. Key features of the binding mode are essentially identical to the recently reported potent analogue VER-49009. The most potent of the new compounds has a methylsulfonylbenzyl substituent appended to the piperazine nitrogen, possesses an IC50 of less than 600 nM binding against the enzyme and demonstrates low micromolar inhibition of tumour cell proliferation.

PubMed: 16480864
DOI: 10.1016/j.bmcl.2006.01.099

実験手法

X-RAY DIFFRACTION (1.79 Å)