Cobalt in the structure of Crystal Structure of Bacb, An Enzyme Involved In Bacilysin Synthesis, in Triclinic Form (pdb 3h9a)

The binding sites of Cobalt atom in the structure of Crystal Structure of Bacb, An Enzyme Involved In Bacilysin Synthesis, in Triclinic Form (pdb code 3h9a). This binding sites where shown with 5.0 Angstroms radius around Cobalt atom. The 3h9a structure was solved by M.RAJAVEL, B.GOPAL, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 30.3-2.0 Space group P1 a (A) 46.252 b (A) 47.198 c (A) 62.906 alpha (°) 89.05 beta (°) 77.27 gamma (°) 82.28 Rfactor (%) 20.6 Rfree (%) 26.2 Cobalt Binding Sites: Cobalt binding site 1 out of 4 in 3h9a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Cobalt in the PDB 3h9a. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Cobalt atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: His50, A: His52, A: Gln56, A: His91, A: Lys107, A: Hoh335, A: Hoh346, conact list: Atom Atom Distance (A) Co NE2 A:His50 2.31 Co ND1 A:His50 4.28 Co CD2 A:His50 3.42 Co CE1 A:His50 3.10 Co CG A:His50 4.46 Co NE2 A:His52 2.25 Co ND1 A:His52 4.34 Co CD2 A:His52 3.21 Co CE1 A:His52 3.23 Co CG A:His52 4.36 Co NE2 A:Gln56 3.50 Co OE1 A:Gln56 2.37 Co CB A:Gln56 4.57 Co CD A:Gln56 3.17 Co CG A:Gln56 4.44 Co NE2 A:His91 2.40 Co ND1 A:His91 4.42 Co CD2 A:His91 3.45 Co CE1 A:His91 3.25 Co CG A:His91 4.55 Co CD A:Lys107 4.89 Co NZ A:Lys107 4.51 Co O A:Hoh335 2.86 Co O A:Hoh346 2.32 interactive model: Cobalt binding site 2 out of 4 in 3h9a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Cobalt in the PDB 3h9a. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Cobalt atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: His162, A: His164, A: Gln168, A: His202, A: Phe218, A: Arg222, A: Ppy246, conact list: Atom Atom Distance (A) Co NE2 A:His162 2.21 Co ND1 A:His162 4.19 Co CD2 A:His162 3.31 Co CE1 A:His162 3.01 Co CG A:His162 4.36 Co NE2 A:His164 2.25 Co ND1 A:His164 4.35 Co CD2 A:His164 3.19 Co CE1 A:His164 3.25 Co CG A:His164 4.36 Co NE2 A:Gln168 3.51 Co OE1 A:Gln168 2.19 Co CB A:Gln168 4.83 Co CD A:Gln168 3.17 Co CG A:Gln168 4.54 Co NE2 A:His202 2.24 Co ND1 A:His202 4.20 Co CD2 A:His202 3.31 Co CE1 A:His202 3.05 Co CG A:His202 4.36 Co CZ A:Phe218 4.79 Co CE1 A:Phe218 4.20 Co NE A:Arg222 4.90 Co O2 A:Ppy246 2.00 Co C1 A:Ppy246 2.75 Co O1 A:Ppy246 3.97 Co C2' A:Ppy246 4.67 Co C3 A:Ppy246 4.31 Co O3 A:Ppy246 2.20 Co C2 A:Ppy246 2.82 interactive model: Cobalt binding site 3 out of 4 in 3h9a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Cobalt in the PDB 3h9a. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Cobalt atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: His50, B: His52, B: Gln56, B: His91, B: Lys107, conact list: Atom Atom Distance (A) Co NE2 B:His50 2.51 Co ND1 B:His50 4.51 Co CD2 B:His50 3.32 Co CE1 B:His50 3.48 Co CG B:His50 4.46 Co NE2 B:His52 2.37 Co ND1 B:His52 4.43 Co CD2 B:His52 3.35 Co CE1 B:His52 3.31 Co CG B:His52 4.49 Co NE2 B:Gln56 3.63 Co OE1 B:Gln56 2.39 Co CB B:Gln56 4.72 Co CD B:Gln56 3.29 Co CG B:Gln56 4.58 Co NE2 B:His91 2.20 Co ND1 B:His91 4.21 Co CD2 B:His91 3.32 Co CE1 B:His91 3.01 Co CG B:His91 4.38 Co CE B:Lys107 4.46 Co CD B:Lys107 4.95 Co NZ B:Lys107 4.52 interactive model: Cobalt binding site 4 out of 4 in 3h9a Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Cobalt in the PDB 3h9a. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Cobalt atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Mse159, B: His162, B: His164, B: Gln168, B: His202, B: Phe218, B: Ppy246, conact list: Atom Atom Distance (A) Co CE B:Mse159 4.62 Co NE2 B:His162 2.22 Co ND1 B:His162 4.23 Co CD2 B:His162 3.31 Co CE1 B:His162 3.05 Co CG B:His162 4.38 Co NE2 B:His164 2.28 Co ND1 B:His164 4.35 Co CD2 B:His164 3.25 Co CE1 B:His164 3.24 Co CG B:His164 4.40 Co NE2 B:Gln168 3.45 Co OE1 B:Gln168 2.27 Co CB B:Gln168 4.87 Co CD B:Gln168 3.18 Co CG B:Gln168 4.56 Co NE2 B:His202 2.18 Co ND1 B:His202 4.25 Co CD2 B:His202 3.15 Co CE1 B:His202 3.14 Co CG B:His202 4.28 Co CZ B:Phe218 4.89 Co CE1 B:Phe218 4.32 Co O2 B:Ppy246 1.98 Co C1 B:Ppy246 2.76 Co O1 B:Ppy246 3.97 Co C2' B:Ppy246 4.67 Co C3 B:Ppy246 4.36 Co O3 B:Ppy246 2.26 Co C2 B:Ppy246 2.87 interactive model: