Chlorine in PDB 3prf: Crystal Structure of Human B-Raf Kinase Domain in Complex with A Non- Oxime Furopyridine Inhibitor

All present enzymatic activity of Crystal Structure of Human B-Raf Kinase Domain in Complex with A Non- Oxime Furopyridine Inhibitor:
2.7.11.1;

The structure of Crystal Structure of Human B-Raf Kinase Domain in Complex with A Non- Oxime Furopyridine Inhibitor, PDB code: 3prf was solved by W.C.Voegtli, G.P.A.Vigers, T.Morales, B.J.Brandhuber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.188, 100.188, 164.606, 90.00, 90.00, 90.00
R / Rfree (%)	26.9 / 31

The binding sites of Chlorine atom in the Crystal Structure of Human B-Raf Kinase Domain in Complex with A Non- Oxime Furopyridine Inhibitor (pdb code 3prf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human B-Raf Kinase Domain in Complex with A Non- Oxime Furopyridine Inhibitor, PDB code: 3prf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human B-Raf Kinase Domain in Complex with A Non- Oxime Furopyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human B-Raf Kinase Domain in Complex with A Non- Oxime Furopyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl727 b:65.2 occ:1.00 CL1 A:FP3727 0.0 65.2 1.0 C1 A:FP3727 1.7 64.0 1.0 C2 A:FP3727 2.7 63.0 1.0 C6 A:FP3727 2.7 64.4 1.0 O23 A:FP3727 3.0 64.3 1.0 CG2 A:ILE527 3.6 55.2 1.0 CG2 A:THR529 3.7 50.3 1.0 OE2 A:GLU501 3.7 69.7 1.0 CB A:LYS483 4.0 64.1 1.0 CB A:ILE527 4.0 55.3 1.0 C3 A:FP3727 4.0 63.9 1.0 C5 A:FP3727 4.0 64.5 1.0 CE A:LYS483 4.2 64.9 1.0 CD A:LYS483 4.4 64.7 1.0 NZ A:LYS483 4.4 65.3 1.0 CD A:GLU501 4.5 70.5 1.0 CD1 A:ILE527 4.5 53.8 1.0 C4 A:FP3727 4.5 64.3 1.0 CD2 A:LEU514 4.7 49.2 1.0 CD1 A:LEU505 4.7 55.8 1.0 OG1 A:THR529 4.7 51.1 1.0 CG A:LYS483 4.8 64.2 1.0 O A:ILE527 4.8 54.4 1.0 CB A:THR529 4.9 50.9 1.0 CG1 A:ILE527 4.9 55.2 1.0 OE1 A:GLU501 4.9 71.0 1.0 C A:ILE527 5.0 54.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human B-Raf Kinase Domain in Complex with A Non- Oxime Furopyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human B-Raf Kinase Domain in Complex with A Non- Oxime Furopyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl727 b:74.3 occ:1.00 CL1 B:FP3727 0.0 74.3 1.0 C1 B:FP3727 1.7 73.4 1.0 C6 B:FP3727 2.7 73.7 1.0 C2 B:FP3727 2.7 72.5 1.0 O23 B:FP3727 2.8 74.5 1.0 CG2 B:THR529 3.7 62.3 1.0 CD B:LYS483 3.7 78.1 1.0 CG2 B:ILE527 3.8 67.0 1.0 CB B:LYS483 3.8 77.8 1.0 OE2 B:GLU501 3.8 68.2 1.0 C3 B:FP3727 4.0 73.4 1.0 C5 B:FP3727 4.0 73.7 1.0 CB B:ILE527 4.0 66.8 1.0 CG B:LYS483 4.4 78.1 1.0 C4 B:FP3727 4.6 73.8 1.0 CG1 B:ILE527 4.7 66.1 1.0 CD B:GLU501 4.8 68.9 1.0 O B:ILE527 4.9 66.0 1.0 CE B:LYS483 4.9 78.7 1.0

L.Ren, S.Wenglowsky, G.Miknis, B.Rast, A.J.Buckmelter, R.J.Ely, S.Schlachter, E.R.Laird, N.Randolph, M.Callejo, M.Martinson, S.Galbraith, B.J.Brandhuber, G.Vigers, T.Morales, W.C.Voegtli, J.Lyssikatos. Non-Oxime Inhibitors of B-Raf(V600E) Kinase. Bioorg.Med.Chem.Lett. V. 21 1243 2011.
ISSN: ISSN 0960-894X
PubMed: 21251822
DOI: 10.1016/J.BMCL.2010.12.061