3BGZ

Human Pim-1 kinase in complex with diphenyl indole inhibitor VX3

3BGZ の概要

• エントリーDOI: 10.2210/pdb3bgz/pdb
• 関連するPDBエントリー: 3BGP 3BGQ
• 分子名称: Proto-oncogene serine/threonine-protein kinase Pim-1, 2,3-diphenyl-1H-indole-7-carboxylic acid (3 entities in total)
• 機能のキーワード: kinase inhibitor phosphorylation, alternative initiation, atp-binding, cytoplasm, manganese, membrane, metal-binding, nucleotide-binding, nucleus, phosphoprotein, proto-oncogene, serine/threonine-protein kinase, transferase
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Isoform 2: Cytoplasm. Isoform 1: Cell membrane: P11309
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 38297.42

構造登録者

Jacobs, M.D. (登録日: 2007-11-27, 公開日: 2007-12-11, 最終更新日: 2024-10-09)

主引用文献

Pierce, A.C.,Jacobs, M.,Stuver-Moody, C.
Docking study yields four novel inhibitors of the protooncogene pim-1 kinase.
J.Med.Chem., 51:1972-1975, 2008

PubMed Abstract: To supplement the hits from a high throughput screen, docking was performed against Pim-1 kinase. Glide docking was augmented with a filter to require traditional or aromatic CH..O hydrogen bonds to the kinase hinge. Four diverse actives, of 96 molecules assayed, had K(i) values between 0.091 and 4.5 microM. This gives a 14-fold enrichment over the earlier HTS run, and the two crystal structures solved confirmed the binding modes predicted by docking.

PubMed: 18290603
DOI: 10.1021/jm701248t

実験手法

X-RAY DIFFRACTION (2.4 Å)