Zinc in the structure of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F With 1M Bicarbonate (pdb 3e2w)

The binding sites of Zinc atom in the structure of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F With 1M Bicarbonate (pdb code 3e2w). This binding sites where shown with 5.0 Angstroms radius around Zinc atom. The 3e2w structure was solved by R.S.ROWLETT, J.LEE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 26.2-2.3 Space group C121 a (A) 250.141 b (A) 145.225 c (A) 53.499 alpha (°) 90.00 beta (°) 93.78 gamma (°) 90.00 Rfactor (%) 20.5 Rfree (%) 24.2 Zinc Binding Sites: Zinc binding site 1 out of 6 in 3e2w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Zinc in the PDB 3e2w. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Zinc atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Cys42, A: Asp44, A: Ser45, A: Ala67, A: Asn68, A: His98, A: Cys101, A: Gly102, A: Gly103, A: Hoh243, conact list: Atom Atom Distance (A) Zn CB A:Cys42 3.39 Zn SG A:Cys42 2.35 Zn CA A:Cys42 4.82 Zn O A:Asp44 4.85 Zn N A:Asp44 4.66 Zn CB A:Asp44 4.23 Zn OD2 A:Asp44 3.13 Zn C A:Asp44 4.43 Zn OD1 A:Asp44 2.01 Zn CG A:Asp44 2.86 Zn CA A:Asp44 4.62 Zn N A:Ser45 4.42 Zn N A:Ala67 4.80 Zn CA A:Ala67 4.78 Zn OD1 A:Asn68 4.92 Zn NE2 A:His98 2.09 Zn ND1 A:His98 4.08 Zn CD2 A:His98 3.20 Zn CE1 A:His98 2.91 Zn CG A:His98 4.24 Zn CB A:Cys101 3.37 Zn SG A:Cys101 2.33 Zn C A:Cys101 4.19 Zn CA A:Cys101 3.72 Zn N A:Gly102 4.01 Zn N A:Gly103 4.36 Zn O A:Hoh243 4.17 interactive model: Zinc binding site 2 out of 6 in 3e2w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Zinc in the PDB 3e2w. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Zinc atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Cys42, B: Asp44, B: Ser45, B: Ala67, B: Asn68, B: His98, B: Cys101, B: Gly102, B: Gly103, B: Hoh232, conact list: Atom Atom Distance (A) Zn CB B:Cys42 3.38 Zn SG B:Cys42 2.35 Zn CA B:Cys42 4.83 Zn N B:Asp44 4.58 Zn CB B:Asp44 3.27 Zn OD2 B:Asp44 2.00 Zn OD1 B:Asp44 3.95 Zn CG B:Asp44 2.91 Zn CA B:Asp44 4.49 Zn N B:Ser45 4.74 Zn N B:Ala67 4.86 Zn CA B:Ala67 4.86 Zn OD1 B:Asn68 4.99 Zn NE2 B:His98 2.08 Zn ND1 B:His98 4.01 Zn CD2 B:His98 3.19 Zn CE1 B:His98 2.85 Zn CG B:His98 4.20 Zn CB B:Cys101 3.49 Zn SG B:Cys101 2.48 Zn C B:Cys101 4.27 Zn CA B:Cys101 3.77 Zn N B:Gly102 3.99 Zn N B:Gly103 4.45 Zn O B:Hoh232 4.27 interactive model: Zinc binding site 3 out of 6 in 3e2w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Zinc in the PDB 3e2w. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Zinc atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: Cys42, C: Asp44, C: Ser45, C: Ala67, C: His98, C: Cys101, C: Gly102, C: Gly103, C: Hoh234, conact list: Atom Atom Distance (A) Zn CB C:Cys42 3.29 Zn SG C:Cys42 2.31 Zn CA C:Cys42 4.71 Zn N C:Asp44 4.23 Zn CB C:Asp44 3.12 Zn OD2 C:Asp44 2.00 Zn C C:Asp44 4.86 Zn OD1 C:Asp44 3.94 Zn CG C:Asp44 2.84 Zn CA C:Asp44 4.23 Zn N C:Ser45 4.91 Zn N C:Ala67 4.92 Zn NE2 C:His98 2.09 Zn ND1 C:His98 4.01 Zn CD2 C:His98 3.19 Zn CE1 C:His98 2.86 Zn CG C:His98 4.20 Zn N C:Cys101 4.86 Zn CB C:Cys101 3.27 Zn SG C:Cys101 2.34 Zn C C:Cys101 4.19 Zn CA C:Cys101 3.58 Zn N C:Gly102 4.11 Zn N C:Gly103 4.72 Zn O C:Hoh234 4.37 interactive model: Zinc binding site 4 out of 6 in 3e2w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Zinc in the PDB 3e2w. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Zinc atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: Cys42, D: Asp44, D: Ser45, D: His98, D: Cys101, D: Gly102, D: Gly103, D: Hoh238, conact list: Atom Atom Distance (A) Zn CB D:Cys42 3.33 Zn SG D:Cys42 2.34 Zn C D:Cys42 5.00 Zn CA D:Cys42 4.72 Zn O D:Asp44 4.38 Zn N D:Asp44 4.29 Zn CB D:Asp44 4.07 Zn OD2 D:Asp44 2.00 Zn C D:Asp44 4.03 Zn OD1 D:Asp44 3.10 Zn CG D:Asp44 2.79 Zn CA D:Asp44 4.28 Zn N D:Ser45 4.08 Zn CA D:Ser45 4.87 Zn NE2 D:His98 2.11 Zn ND1 D:His98 4.07 Zn CD2 D:His98 3.26 Zn CE1 D:His98 2.88 Zn CG D:His98 4.28 Zn CB D:Cys101 3.34 Zn SG D:Cys101 2.30 Zn C D:Cys101 4.15 Zn CA D:Cys101 3.72 Zn N D:Gly102 4.00 Zn N D:Gly103 4.39 Zn O D:Hoh238 4.29 interactive model: Zinc binding site 5 out of 6 in 3e2w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Zinc in the PDB 3e2w. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Zinc atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: E: Cys42, E: Asp44, E: Ser45, E: Asn68, E: His98, E: Cys101, E: Gly102, E: Gly103, E: Hoh254, conact list: Atom Atom Distance (A) Zn CB E:Cys42 3.32 Zn SG E:Cys42 2.34 Zn CA E:Cys42 4.73 Zn O E:Asp44 4.63 Zn N E:Asp44 4.42 Zn CB E:Asp44 4.04 Zn OD2 E:Asp44 1.98 Zn C E:Asp44 4.29 Zn OD1 E:Asp44 2.80 Zn CG E:Asp44 2.66 Zn CA E:Asp44 4.41 Zn N E:Ser45 4.44 Zn OD1 E:Asn68 4.98 Zn NE2 E:His98 2.10 Zn ND1 E:His98 4.04 Zn CD2 E:His98 3.25 Zn CE1 E:His98 2.85 Zn CG E:His98 4.26 Zn O E:Cys101 4.99 Zn CB E:Cys101 3.34 Zn SG E:Cys101 2.32 Zn C E:Cys101 4.20 Zn CA E:Cys101 3.79 Zn N E:Gly102 4.15 Zn N E:Gly103 4.40 Zn O E:Hoh254 4.24 interactive model: Zinc binding site 6 out of 6 in 3e2w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Zinc in the PDB 3e2w. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Zinc atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: F: Cys42, F: Asp44, F: Ser45, F: Ala67, F: His98, F: Cys101, F: Gly102, F: Gly103, F: Hoh237, conact list: Atom Atom Distance (A) Zn CB F:Cys42 3.29 Zn SG F:Cys42 2.31 Zn CA F:Cys42 4.69 Zn O F:Asp44 4.96 Zn N F:Asp44 4.47 Zn CB F:Asp44 4.16 Zn OD2 F:Asp44 2.02 Zn C F:Asp44 4.60 Zn OD1 F:Asp44 2.90 Zn CG F:Asp44 2.76 Zn CA F:Asp44 4.58 Zn N F:Ser45 4.78 Zn N F:Ala67 4.93 Zn NE2 F:His98 2.10 Zn ND1 F:His98 4.14 Zn CD2 F:His98 3.08 Zn CE1 F:His98 3.04 Zn CG F:His98 4.19 Zn N F:Cys101 4.87 Zn CB F:Cys101 3.28 Zn SG F:Cys101 2.33 Zn C F:Cys101 4.19 Zn CA F:Cys101 3.60 Zn N F:Gly102 4.16 Zn N F:Gly103 4.57 Zn O F:Hoh237 4.40 interactive model: