Chlorine in PDB 5og9: The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone

All present enzymatic activity of The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone:
1.14.14.1; 1.6.2.4;

The structure of The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone, PDB code: 5og9 was solved by C.Gamble, A.W.Munro, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.64 / 2.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.390, 89.502, 172.550, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 23.9

The structure of The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone (pdb code 5og9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone, PDB code: 5og9:

Chlorine binding site 1 out of 1 in the The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The BM3 Mutant Wifi-Wc Heme Domain in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:36.7 occ:1.00 NZ A:LYS420 3.1 28.9 1.0 NE2 A:HIS421 3.3 25.4 1.0 CD A:LYS420 3.3 26.2 1.0 O A:PRO302 3.5 34.6 1.0 CE A:LYS420 3.7 27.0 1.0 CD A:PRO304 3.9 38.5 1.0 CD2 A:HIS421 3.9 26.1 1.0 O A:ASP301 4.0 36.4 1.0 C A:PRO302 4.0 34.9 1.0 CG A:MET417 4.1 26.3 1.0 CG A:PRO304 4.1 43.6 1.0 CE A:MET417 4.2 31.3 1.0 CA A:VAL303 4.2 38.1 1.0 CE1 A:HIS421 4.4 27.2 1.0 N A:PRO304 4.5 40.0 1.0 N A:VAL303 4.5 35.3 1.0 CD1 A:LEU456 4.5 46.2 1.0 C A:VAL303 4.6 38.7 1.0 CG A:LYS420 4.6 27.5 1.0 CB A:MET417 4.7 25.7 1.0 CB A:LEU299 4.7 36.8 1.0 CD1 A:LEU299 4.8 36.5 1.0 O A:HOH701 4.9 31.3 1.0 CA A:MET417 4.9 28.3 1.0 SD A:MET417 4.9 32.2 1.0 CA A:PRO302 4.9 40.0 1.0 CB A:LYS420 4.9 24.1 1.0

C.G.Acevedo-Rocha, C.Gamble, R.Lonsdale, A.Li, N.Nett, S.Hoebenreich, J.Lingnau, C.Wirtz, C.Fares, H.Hinrichs, A.Deege, A.J.Mulholland, Y.Nov, D.Leys, A.W.Munro, M.T.Reetz. Regio- and Diastereoselective Hydroxylation of Steroids Using P450-BM3: Readdressing the Numbers Problem in Directed Evolution To Be Published.