Calcium in the structure of Crystal Structure of Selenosubtilisin At 2.0-Angstroms Resolution (pdb 1sel)

The binding sites of Calcium atom in the structure of Crystal Structure of Selenosubtilisin At 2.0-Angstroms Resolution (pdb code 1sel). This binding sites where shown with 5.0 Angstroms radius around Calcium atom. The 1sel structure was solved by R.SYED, J.M.HOGLE, D.HILVERT, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.0 Space group P1211 a (A) 75.800 b (A) 65.400 c (A) 53.300 alpha (°) 90.00 beta (°) 107.30 gamma (°) 90.00 Rfactor (%) 17.3 Rfree (%) n/a Calcium Binding Sites: Calcium binding site 1 out of 4 in 1sel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Calcium in the PDB 1sel. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Calcium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Gln2, A: Asp41, A: Ala74, A: Leu75, A: Asp76, A: Asn77, A: Thr79, A: Gly80, A: Val81, A: Leu82, conact list: Atom Atom Distance (A) Ca NE2 A:Gln2 4.52 Ca OE1 A:Gln2 2.29 Ca CB A:Gln2 4.53 Ca CD A:Gln2 3.41 Ca CG A:Gln2 4.00 Ca CB A:Asp41 4.40 Ca OD2 A:Asp41 2.63 Ca OD1 A:Asp41 2.42 Ca CG A:Asp41 2.90 Ca O A:Ala74 4.93 Ca C A:Ala74 4.69 Ca CB A:Ala74 4.99 Ca O A:Leu75 2.20 Ca N A:Leu75 4.31 Ca CB A:Leu75 4.60 Ca C A:Leu75 3.40 Ca CA A:Leu75 4.28 Ca N A:Asp76 4.37 Ca C A:Asp76 4.65 Ca CA A:Asp76 4.57 Ca O A:Asn77 4.83 Ca N A:Asn77 3.94 Ca CB A:Asn77 4.45 Ca ND2 A:Asn77 4.00 Ca C A:Asn77 4.75 Ca OD1 A:Asn77 2.18 Ca CG A:Asn77 3.34 Ca CA A:Asn77 4.61 Ca O A:Thr79 2.39 Ca N A:Thr79 4.39 Ca CB A:Thr79 4.64 Ca C A:Thr79 3.53 Ca CA A:Thr79 4.43 Ca O A:Gly80 4.79 Ca N A:Gly80 4.41 Ca C A:Gly80 4.26 Ca CA A:Gly80 4.63 Ca O A:Val81 2.19 Ca N A:Val81 3.85 Ca C A:Val81 3.43 Ca CA A:Val81 4.24 Ca N A:Leu82 4.43 Ca CA A:Leu82 4.68 interactive model: Calcium binding site 2 out of 4 in 1sel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Calcium in the PDB 1sel. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Calcium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ala169, A: Lys170, A: Tyr171, A: Asp172, A: Val174, A: Ile175, A: Ala176, A: Glu195, A: Glu197, A: Arg247, A: Hoh325, A: Hoh326, conact list: Atom Atom Distance (A) Ca O A:Ala169 2.35 Ca C A:Ala169 3.57 Ca CA A:Ala169 4.52 Ca O A:Lys170 4.00 Ca N A:Lys170 4.47 Ca C A:Lys170 4.06 Ca CA A:Lys170 4.53 Ca O A:Tyr171 2.27 Ca N A:Tyr171 4.24 Ca C A:Tyr171 3.41 Ca CA A:Tyr171 4.44 Ca O A:Asp172 4.48 Ca N A:Asp172 4.21 Ca C A:Asp172 4.48 Ca CA A:Asp172 4.21 Ca O A:Val174 2.15 Ca N A:Val174 4.11 Ca CB A:Val174 4.19 Ca C A:Val174 3.36 Ca CG1 A:Val174 4.89 Ca CA A:Val174 4.14 Ca N A:Ile175 4.30 Ca C A:Ile175 4.48 Ca CA A:Ile175 4.47 Ca N A:Ala176 3.94 Ca CB A:Ala176 4.11 Ca CA A:Ala176 4.57 Ca O A:Glu195 4.26 Ca CB A:Glu195 4.62 Ca OE1 A:Glu197 4.49 Ca NH2 A:Arg247 4.42 Ca O A:Hoh325 2.16 Ca O A:Hoh326 2.28 interactive model: Calcium binding site 3 out of 4 in 1sel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Calcium in the PDB 1sel. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Calcium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Gln2, B: Asp41, B: Ala74, B: Leu75, B: Asp76, B: Asn77, B: Thr79, B: Gly80, B: Val81, B: Leu82, conact list: Atom Atom Distance (A) Ca NE2 B:Gln2 4.41 Ca OE1 B:Gln2 2.16 Ca CB B:Gln2 4.54 Ca CD B:Gln2 3.29 Ca CG B:Gln2 3.90 Ca CB B:Asp41 4.55 Ca OD2 B:Asp41 2.74 Ca OD1 B:Asp41 2.53 Ca CG B:Asp41 3.03 Ca O B:Ala74 4.94 Ca C B:Ala74 4.86 Ca O B:Leu75 2.20 Ca N B:Leu75 4.61 Ca CB B:Leu75 4.97 Ca C B:Leu75 3.45 Ca CA B:Leu75 4.53 Ca N B:Asp76 4.28 Ca C B:Asp76 4.42 Ca CA B:Asp76 4.30 Ca O B:Asn77 4.63 Ca N B:Asn77 3.91 Ca CB B:Asn77 4.49 Ca ND2 B:Asn77 3.99 Ca C B:Asn77 4.65 Ca OD1 B:Asn77 2.31 Ca CG B:Asn77 3.38 Ca CA B:Asn77 4.59 Ca O B:Thr79 2.21 Ca N B:Thr79 4.36 Ca CG2 B:Thr79 4.79 Ca C B:Thr79 3.46 Ca CA B:Thr79 4.51 Ca O B:Gly80 4.76 Ca N B:Gly80 4.35 Ca C B:Gly80 4.18 Ca CA B:Gly80 4.43 Ca O B:Val81 2.21 Ca N B:Val81 3.81 Ca C B:Val81 3.44 Ca CA B:Val81 4.25 Ca N B:Leu82 4.42 Ca CA B:Leu82 4.66 interactive model: Calcium binding site 4 out of 4 in 1sel Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Calcium in the PDB 1sel. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Calcium atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Pro168, B: Ala169, B: Lys170, B: Tyr171, B: Asp172, B: Val174, B: Ile175, B: Ala176, B: Glu195, B: Glu197, B: Arg247, B: Hoh286, conact list: Atom Atom Distance (A) Ca O B:Pro168 4.94 Ca O B:Ala169 2.22 Ca C B:Ala169 3.44 Ca CA B:Ala169 4.46 Ca O B:Lys170 3.60 Ca N B:Lys170 4.25 Ca C B:Lys170 3.75 Ca CA B:Lys170 4.20 Ca O B:Tyr171 2.25 Ca N B:Tyr171 4.07 Ca C B:Tyr171 3.39 Ca CA B:Tyr171 4.36 Ca O B:Asp172 4.55 Ca N B:Asp172 4.14 Ca C B:Asp172 4.48 Ca CA B:Asp172 3.98 Ca O B:Val174 2.23 Ca N B:Val174 4.15 Ca CB B:Val174 4.23 Ca C B:Val174 3.42 Ca CA B:Val174 4.15 Ca N B:Ile175 4.44 Ca C B:Ile175 4.68 Ca CA B:Ile175 4.75 Ca N B:Ala176 4.28 Ca CB B:Ala176 4.32 Ca CA B:Ala176 4.89 Ca O B:Glu195 4.21 Ca CB B:Glu195 4.58 Ca OE1 B:Glu197 4.64 Ca NH2 B:Arg247 4.55 Ca O B:Hoh286 2.20 interactive model: