Chlorine in PDB 3idp: B-Raf V600E Kinase Domain in Complex with An Aminoisoquinoline Inhibitor

All present enzymatic activity of B-Raf V600E Kinase Domain in Complex with An Aminoisoquinoline Inhibitor:
2.7.11.1;

The structure of B-Raf V600E Kinase Domain in Complex with An Aminoisoquinoline Inhibitor, PDB code: 3idp was solved by D.A.Whittington, L.F.Epstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	93.457, 93.457, 166.679, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 26.4

The binding sites of Chlorine atom in the B-Raf V600E Kinase Domain in Complex with An Aminoisoquinoline Inhibitor (pdb code 3idp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the B-Raf V600E Kinase Domain in Complex with An Aminoisoquinoline Inhibitor, PDB code: 3idp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the B-Raf V600E Kinase Domain in Complex with An Aminoisoquinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of B-Raf V600E Kinase Domain in Complex with An Aminoisoquinoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:50.6 occ:1.00 CL32 B:L1E1 0.0 50.6 1.0 C29 B:L1E1 1.7 49.0 1.0 C30 B:L1E1 2.7 49.3 1.0 C28 B:L1E1 2.7 48.8 1.0 CG1 B:VAL504 3.9 37.8 1.0 CD2 B:LEU567 4.0 32.1 1.0 C31 B:L1E1 4.0 49.1 1.0 C27 B:L1E1 4.0 48.7 1.0 CD1 B:LEU567 4.3 32.8 1.0 CG2 B:ILE572 4.4 35.8 1.0 C26 B:L1E1 4.5 48.3 1.0 CG B:LEU567 4.8 33.1 1.0

Chlorine binding site 2 out of 2 in the B-Raf V600E Kinase Domain in Complex with An Aminoisoquinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of B-Raf V600E Kinase Domain in Complex with An Aminoisoquinoline Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:42.9 occ:1.00 CL32 A:L1E2 0.0 42.9 1.0 C29 A:L1E2 1.7 40.2 1.0 C28 A:L1E2 2.7 39.6 1.0 C30 A:L1E2 2.7 40.1 1.0 CD2 A:LEU567 3.9 33.1 1.0 CG1 A:VAL504 3.9 36.8 1.0 C27 A:L1E2 4.0 40.4 1.0 C31 A:L1E2 4.0 40.2 1.0 CD1 A:LEU567 4.1 33.5 1.0 CG2 A:ILE572 4.5 39.4 1.0 C26 A:L1E2 4.5 39.1 1.0 CG A:LEU567 4.7 32.7 1.0 CD2 A:LEU505 4.7 33.6 1.0 CG2 A:THR508 4.7 35.2 1.0 CG2 A:ILE513 4.9 33.5 1.0

A.L.Smith, F.F.Demorin, N.A.Paras, Q.Huang, J.K.Petkus, E.M.Doherty, T.Nixey, J.L.Kim, D.A.Whittington, L.F.Epstein, M.R.Lee, M.J.Rose, C.Babij, M.Fernando, K.Hess, Q.Le, P.Beltran, J.Carnahan. Selective Inhibitors of the Mutant B-Raf Pathway: Discovery of A Potent and Orally Bioavailable Aminoisoquinoline. J.Med.Chem. V. 52 6189 2009.
ISSN: ISSN 0022-2623
PubMed: 19764794
DOI: 10.1021/JM901081G