Chlorine in PDB 1uwh: The Complex of Wild Type B-Raf and BAY439006.

All present enzymatic activity of The Complex of Wild Type B-Raf and BAY439006.:
2.7.1.37; 2.7.11.1;

The structure of The Complex of Wild Type B-Raf and BAY439006., PDB code: 1uwh was solved by D.Barford, S.M.Roe, P.T.C.Wan, Cancer Genome Project, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.91 / 2.95
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	110.280, 110.280, 143.010, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 25.7

The structure of The Complex of Wild Type B-Raf and BAY439006. also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the The Complex of Wild Type B-Raf and BAY439006. (pdb code 1uwh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Complex of Wild Type B-Raf and BAY439006., PDB code: 1uwh:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Complex of Wild Type B-Raf and BAY439006.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Complex of Wild Type B-Raf and BAY439006. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1723 b:71.6 occ:1.00 CL11 A:BAX1723 0.0 71.6 1.0 C5 A:BAX1723 1.8 60.3 1.0 C4 A:BAX1723 2.7 57.6 1.0 C6 A:BAX1723 2.9 58.8 1.0 F9 A:BAX1723 3.1 60.1 1.0 F8 A:BAX1723 3.2 60.0 1.0 C7 A:BAX1723 3.2 58.9 1.0 CG1 A:VAL503 3.7 54.0 1.0 CG2 A:ILE571 3.8 46.6 1.0 C3 A:BAX1723 4.0 54.5 1.0 C1 A:BAX1723 4.1 55.0 1.0 CA A:HIS573 4.4 48.8 1.0 O A:ILE572 4.5 51.9 1.0 C2 A:BAX1723 4.5 53.1 1.0 F10 A:BAX1723 4.6 61.3 1.0 CG A:HIS573 4.7 50.7 1.0 CB A:VAL503 4.8 53.4 1.0 CD2 A:HIS573 4.8 50.4 1.0 O A:HIS573 4.8 49.1 1.0 CD1 A:LEU566 4.9 47.6 1.0 C A:ILE572 5.0 50.8 1.0

Chlorine binding site 2 out of 3 in the The Complex of Wild Type B-Raf and BAY439006.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Complex of Wild Type B-Raf and BAY439006. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1723 b:73.2 occ:1.00 CL11 B:BAX1723 0.0 73.2 1.0 C5 B:BAX1723 1.8 62.3 1.0 C4 B:BAX1723 2.7 60.9 1.0 C6 B:BAX1723 2.9 61.7 1.0 F9 B:BAX1723 3.1 64.8 1.0 F8 B:BAX1723 3.2 63.1 1.0 C7 B:BAX1723 3.2 62.1 1.0 CG1 B:VAL503 4.0 56.2 1.0 CG2 B:ILE571 4.0 49.4 1.0 C3 B:BAX1723 4.0 57.7 1.0 C1 B:BAX1723 4.1 58.4 1.0 CA B:HIS573 4.2 48.9 1.0 O B:ILE572 4.4 48.2 1.0 CG B:HIS573 4.5 49.0 1.0 C2 B:BAX1723 4.5 55.4 1.0 F10 B:BAX1723 4.6 63.0 1.0 CD2 B:HIS573 4.6 49.2 1.0 O B:HIS573 4.6 50.4 1.0 ND1 B:HIS573 4.8 49.5 1.0 CB B:HIS573 4.9 48.8 1.0 NE2 B:HIS573 4.9 49.5 1.0 N B:HIS573 4.9 48.5 1.0 CD1 B:LEU566 4.9 46.7 1.0 C B:ILE572 4.9 48.6 1.0 C B:HIS573 5.0 50.0 1.0 CE1 B:HIS573 5.0 49.7 1.0

Chlorine binding site 3 out of 3 in the The Complex of Wild Type B-Raf and BAY439006.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Complex of Wild Type B-Raf and BAY439006. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1724 b:91.4 occ:1.00 CZ2 B:TRP449 3.1 69.0 1.0 O A:HOH2001 3.1 54.4 1.0 CZ2 A:TRP449 3.2 64.6 1.0 O B:HOH2001 3.4 58.5 1.0 NE1 A:TRP449 3.4 68.0 1.0 NE1 B:TRP449 3.5 71.4 1.0 NE A:ARG508 3.6 42.6 1.0 CE2 B:TRP449 3.6 69.5 1.0 NH2 A:ARG508 3.6 44.1 1.0 CE2 A:TRP449 3.6 65.7 1.0 NE B:ARG508 3.7 43.5 1.0 NH2 B:ARG508 3.8 43.2 1.0 O B:ARG505 3.9 55.1 1.0 CZ A:ARG508 4.1 43.7 1.0 CH2 B:TRP449 4.2 68.3 1.0 O A:ARG505 4.2 55.0 1.0 CZ B:ARG508 4.2 42.7 1.0 CH2 A:TRP449 4.4 63.5 1.0 CD A:ARG508 4.7 41.9 1.0 CD B:ARG508 4.7 42.7 1.0 CD1 A:TRP449 4.7 67.4 1.0 CD1 B:TRP449 4.8 71.1 1.0 CD2 B:TRP449 4.9 69.8 1.0 C B:ARG505 4.9 54.5 1.0 CD2 A:TRP449 5.0 65.5 1.0

P.T.C.Wan, M.J.Garnett, S.M.Roe, S.Lee, D.Niculescu-Duvaz, V.M.Good, C.M.Jones, C.J.Marshall, C.J.Springer, D.Barford, R.Marais. Mechanism of Activation of the Raf-Erk Signaling Pathway By Oncogenic Mutations of B-Raf Cell(Cambridge,Mass.) V. 116 855 2004.
ISSN: ISSN 0092-8674
PubMed: 15035987
DOI: 10.1016/S0092-8674(04)00215-6