Chlorine in the structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed With N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free) (pdb 1dm6)

The binding sites of Chlorine atom in the structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain Complexed With N- (4-Chlorophenyl)-N'-Hydroxyguanidine (H4B Free) (pdb code 1dm6). This binding sites where shown with 5.0 Angstroms radius around Chlorine atom. The 1dm6 structure was solved by C.S.RAMAN, H.LI, P.MARTASEK, G.J.SOUTHAN, B.S.S.MASTERS, T.L.POULOS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 28.2-1.9 Space group P212121 a (A) 57.880 b (A) 106.430 c (A) 155.920 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 22 Rfree (%) 25.5 Chlorine Binding Sites: Chlorine binding site 1 out of 4 in 1dm6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Chlorine in the PDB 1dm6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Val338, A: Met341, A: Phe355, A: Tyr477, A: Hem1500, A: Ph31780, A: Hoh2828, A: Hoh2896, conact list: Atom Atom Distance (A) Cl CB A:Val338 4.38 Cl CG2 A:Val338 3.67 Cl CG1 A:Val338 3.89 Cl CG A:Met341 4.95 Cl SD A:Met341 3.86 Cl CZ A:Phe355 4.75 Cl CE2 A:Tyr477 4.99 Cl OH A:Tyr477 4.82 Cl O2D A:Hem1500 4.11 Cl C3D A:Hem1500 4.65 Cl CGD A:Hem1500 4.11 Cl CAD A:Hem1500 4.58 Cl CBD A:Hem1500 3.35 Cl C6 A:Ph31780 4.05 Cl C5 A:Ph31780 2.72 Cl C4 A:Ph31780 1.73 Cl C1 A:Ph31780 4.64 Cl C3 A:Ph31780 2.71 Cl CL A:Ph31780 0.00 Cl C2 A:Ph31780 4.10 Cl O A:Hoh2828 3.96 Cl O A:Hoh2896 3.93 interactive model: Chlorine binding site 2 out of 4 in 1dm6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Chlorine in the PDB 1dm6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Lys74, A: Trp76, A: Trp447, A: Phe462, A: His463, A: Gln464, A: Glu465, B: Ser104, B: Val106, A: Ph32785, conact list: Atom Atom Distance (A) Cl O A:Lys74 4.58 Cl CD1 A:Trp76 3.86 Cl CG A:Trp76 4.96 Cl NE1 A:Trp76 4.34 Cl CD1 A:Trp447 4.74 Cl NE1 A:Trp447 4.16 Cl O A:Phe462 3.60 Cl C A:Phe462 4.54 Cl O A:His463 3.56 Cl N A:His463 4.79 Cl C A:His463 3.53 Cl CA A:His463 4.13 Cl O A:Gln464 3.52 Cl N A:Gln464 3.72 Cl C A:Gln464 3.33 Cl CA A:Gln464 4.00 Cl N A:Glu465 3.28 Cl CB A:Glu465 4.03 Cl OE2 A:Glu465 4.72 Cl CD A:Glu465 4.56 Cl C A:Glu465 4.94 Cl CG A:Glu465 3.32 Cl CA A:Glu465 3.55 Cl O B:Ser104 3.98 Cl CG2 B:Val106 4.37 Cl C6 A:Ph32785 3.90 Cl C5 A:Ph32785 2.62 Cl C4 A:Ph32785 1.64 Cl C1 A:Ph32785 4.41 Cl C3 A:Ph32785 2.59 Cl CL A:Ph32785 0.00 Cl C2 A:Ph32785 3.87 interactive model: Chlorine binding site 3 out of 4 in 1dm6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Chlorine in the PDB 1dm6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ser104, A: Val106, B: Lys74, B: Trp76, B: Trp447, B: Phe462, B: His463, B: Gln464, B: Glu465, B: Ph31785, conact list: Atom Atom Distance (A) Cl O A:Ser104 4.11 Cl CG2 A:Val106 4.32 Cl O B:Lys74 4.67 Cl CD1 B:Trp76 3.96 Cl NE1 B:Trp76 4.50 Cl CD1 B:Trp447 4.55 Cl CE2 B:Trp447 4.98 Cl NE1 B:Trp447 4.00 Cl O B:Phe462 3.71 Cl C B:Phe462 4.61 Cl O B:His463 3.78 Cl N B:His463 4.85 Cl C B:His463 3.65 Cl CA B:His463 4.23 Cl O B:Gln464 3.45 Cl N B:Gln464 3.71 Cl C B:Gln464 3.27 Cl CA B:Gln464 3.98 Cl N B:Glu465 3.23 Cl CB B:Glu465 3.99 Cl OE2 B:Glu465 4.95 Cl CD B:Glu465 4.67 Cl C B:Glu465 4.85 Cl CG B:Glu465 3.35 Cl CA B:Glu465 3.47 Cl C6 B:Ph31785 3.93 Cl C5 B:Ph31785 2.64 Cl C4 B:Ph31785 1.67 Cl C1 B:Ph31785 4.46 Cl C3 B:Ph31785 2.64 Cl CL B:Ph31785 0.00 Cl C2 B:Ph31785 3.92 interactive model: Chlorine binding site 4 out of 4 in 1dm6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Chlorine in the PDB 1dm6. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Chlorine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Val338, B: Met341, B: Phe355, B: Tyr477, B: Hem2500, B: Ph32780, conact list: Atom Atom Distance (A) Cl CB B:Val338 4.72 Cl CG2 B:Val338 4.13 Cl CG1 B:Val338 4.18 Cl CG B:Met341 4.87 Cl SD B:Met341 3.84 Cl CZ B:Phe355 4.89 Cl OH B:Tyr477 4.98 Cl C2D B:Hem2500 4.90 Cl C3D B:Hem2500 4.46 Cl CHA B:Hem2500 4.94 Cl CGD B:Hem2500 3.94 Cl O1D B:Hem2500 3.83 Cl CAD B:Hem2500 4.34 Cl CBD B:Hem2500 3.12 Cl C4D B:Hem2500 4.86 Cl C6 B:Ph32780 4.08 Cl C5 B:Ph32780 2.74 Cl C4 B:Ph32780 1.73 Cl C1 B:Ph32780 4.65 Cl C3 B:Ph32780 2.70 Cl CL B:Ph32780 0.00 Cl C2 B:Ph32780 4.10 interactive model: