The binding sites of Zinc atom in the structure of Drugscore Fp: Thermoylsin in Complex With Fragment. (pdb code 3fgd). This binding sites where shown with 5.0 Angstroms radius around Zinc atom. The 3fgd structure was solved by L.ENGLERT, A.HEINE, G.KLEBE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
Resolution (A) | 10.0-1.3 | Space group | P6122 | a (A) | 92.600 | b (A) | 92.600 | c (A) | 128.673 | alpha (°) | 90.00 | beta (°) | 90.00 | gamma (°) | 120.00 | Rfactor (%) | 14.8 | Rfree (%) | 21.7 |
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Zinc binding site 1 out of 1 in 3fgd
|  Click to enlarge |  Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Zinc in the PDB 3fgd. 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: His142, A: Glu143, A: His146, A: Tyr157, A: Glu166, A: Ser169, A: His231, A: Bya322, A: Hoh1526, A: Hoh1676, | conact list:
Atom | Atom | Distance (A) | Zn | NE2 A:His142 | 1.99 | Zn | ND1 A:His142 | 4.11 | Zn | CD2 A:His142 | 2.98 | Zn | CE1 A:His142 | 2.99 | Zn | CG A:His142 | 4.15 | Zn | OE1 A:Glu143 | 4.73 | Zn | OE2 A:Glu143 | 4.87 | Zn | NE2 A:His146 | 2.00 | Zn | ND1 A:His146 | 4.08 | Zn | CD2 A:His146 | 3.12 | Zn | CE1 A:His146 | 2.92 | Zn | CG A:His146 | 4.20 | Zn | CZ A:Tyr157 | 4.80 | Zn | CE1 A:Tyr157 | 4.96 | Zn | OH A:Tyr157 | 3.76 | Zn | OE1 A:Glu166 | 3.02 | Zn | OE2 A:Glu166 | 1.98 | Zn | CD A:Glu166 | 2.87 | Zn | CG A:Glu166 | 4.29 | Zn | CA A:Glu166 | 4.91 | Zn | CB A:Ser169 | 4.52 | Zn | OG A:Ser169 | 4.74 | Zn | ND1 A:His231 | 4.66 | Zn | CE1 A:His231 | 4.06 | Zn | O8 A:Bya322 | 4.27 | Zn | O1 A:Bya322 | 2.63 | Zn | O3 A:Bya322 | 1.97 | Zn | C2 A:Bya322 | 2.68 | Zn | C5 A:Bya322 | 4.76 | Zn | C7 A:Bya322 | 4.94 | Zn | C4 A:Bya322 | 4.12 | Zn | O A:Hoh1526 | 4.37 | Zn | O A:Hoh1676 | 4.42 |
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