PDBsum entry 3k3b

Motor protein

PDB id: 3k3b

Contents

Protein chains

335 a.a. *

Ligands

ADP ×2

L31 ×2

NO3 ×2

PEG

Metals

_MG ×2

_CL

Waters ×309

* Residue conservation analysis

PDB id:

3k3b

Name:

Motor protein

Title:

Co-crystal structure of the human kinesin eg5 with a novel tetrahydro- beta-carboline

Structure:

Kinesin-like protein kif11. Chain: a, b. Fragment: unp residues 1-368. Synonym: kinesin-related motor protein eg5, kinesin-like spindle protein hksp, thyroid receptor-interacting protein 5, trip-5, kinesin-like protein 1. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: kif11, eg5, knsl1, trip5. Expressed in: escherichia coli. Expression_system_taxid: 562

Resolution:

2.40Å R-factor: 0.208 R-free: 0.243

Authors:

D.E.Bussiere,C.Bellamacina,V.Le

Key ref:

P.A.Barsanti et al. (2010). The discovery of tetrahydro-beta-carbolines as inhibitors of the kinesin Eg5. Bioorg Med Chem Lett, 20, 157-160. PubMed id: 19945875

Date:

02-Oct-09 Release date: 15-Dec-09

Protein chains

P52732  (KIF11_HUMAN) -  Kinesin-like protein KIF11 from Homo sapiens

Seq: 1056 a.a.

Struc: 335 a.a.

Enzyme reactions

• Enzyme class: E.C.?

Bioorg Med Chem Lett 20:157-160 (2010)

PubMed id: 19945875

The discovery of tetrahydro-beta-carbolines as inhibitors of the kinesin Eg5.

P.A.Barsanti, W.Wang, Z.J.Ni, D.Duhl, N.Brammeier, E.Martin, D.Bussiere, A.O.Walter.

ABSTRACT

A series of tetrahydro-beta-carbolines were identified by HTS as inhibitors of the kinesin Eg5. Molecular modeling and medicinal chemistry techniques were employed to explore the SAR for this series with a focus of removing potential metabolic liabilities and improving cellular potency.