PDBsum entry 3v8s

Transferase/transferase inhibitor

PDB id: 3v8s

Contents

Protein chain

395 a.a.

Ligands

0HD ×4

Waters ×872

PDB id:

3v8s

Name:

Transferase/transferase inhibitor

Title:

Human rho-associated protein kinase 1 (rock 1) in complex with indazole derivative (compound 18)

Structure:

Rho-associated protein kinase 1. Chain: a, b, c, d. Fragment: residue 6-415. Synonym: renal carcinoma antigen ny-ren-35, rho-associated, coiled- coil-containing protein kinase 1, rho-associated, coiled-coil- containing protein kinase i, rock-i, p160 rock-1, p160rock. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: rock1. Expressed in: spodoptera frugiperda. Expression_system_taxid: 7108.

Resolution:

2.29Å R-factor: 0.188 R-free: 0.236

Authors:

M.P.Martin,J.-Yi.Zhu,E.Schonbrunn

Key ref:

R.Li et al. (2012). Fragment-based and structure-guided discovery and optimization of Rho kinase inhibitors. J Med Chem, 55, 2474-2478. PubMed id: 22272748

Date:

23-Dec-11 Release date: 08-Feb-12

Protein chains

Q13464  (ROCK1_HUMAN) -  Rho-associated protein kinase 1 from Homo sapiens

Seq: 1354 a.a.

Struc: 395 a.a.

Enzyme reactions

• Enzyme class: E.C.2.7.11.1 - non-specific serine/threonine protein kinase.
• Reaction:
  1. L-seryl-[protein] + ATP = O-phospho-L-seryl-[protein] + ADP + H⁺
  2. L-threonyl-[protein] + ATP = O-phospho-L-threonyl-[protein] + ADP + H⁺

Molecule diagrams generated from .mol files obtained from the KEGG ftp site

reference

J Med Chem 55:2474-2478 (2012)

PubMed id: 22272748

Fragment-based and structure-guided discovery and optimization of Rho kinase inhibitors.

R.Li, M.P.Martin, Y.Liu, B.Wang, R.A.Patel, J.Y.Zhu, N.Sun, R.Pireddu, N.J.Lawrence, J.Li, E.B.Haura, S.S.Sung, W.C.Guida, E.Schonbrunn, S.M.Sebti.

ABSTRACT

No abstract given.