Bromine in the structure of Structure of Hiv Protease 6X Mutant in Complex With Ab-2. (pdb 2hc0)

The binding sites of Bromine atom in the structure of Structure of Hiv Protease 6X Mutant in Complex With Ab-2. (pdb code 2hc0). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2hc0 structure was solved by H.HEASLET, A.BRIK, Y.-C.LIN, J.H.ELDER, C.D.STOUT, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 87.0-1.3 Space group P43 a (A) 86.610 b (A) 86.610 c (A) 33.660 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.4 Rfree (%) 16.8 Bromine Binding Sites: Bromine binding site 1 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Gly1073, A: Thr1074, A: Asn1088, A: Hoh5101, A: Hoh5119, A: Hoh5217, conact list: Atom Atom Distance (A) Br C A:Gly1073 4.14 Br CA A:Gly1073 3.88 Br O A:Thr1074 4.88 Br N A:Thr1074 3.37 Br CB A:Thr1074 3.90 Br OG1 A:Thr1074 3.99 Br CA A:Thr1074 4.28 Br O A:Asn1088 4.81 Br CB A:Asn1088 3.95 Br OD1 A:Asn1088 3.44 Br CG A:Asn1088 4.15 Br O A:Hoh5101 4.49 Br O A:Hoh5119 3.87 Br O A:Hoh5217 3.42 interactive model: Bromine binding site 2 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Thr1004, A: Trp1006, A: Hoh5071, B: Hoh5055, conact list: Atom Atom Distance (A) Br CG2 A:Thr1004 4.67 Br CD1 A:Trp1006 4.64 Br CZ2 A:Trp1006 3.98 Br CE2 A:Trp1006 4.11 Br NE1 A:Trp1006 3.46 Br O A:Hoh5071 3.35 Br O B:Hoh5055 3.43 interactive model: Bromine binding site 3 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Leu1053, A: Ile1054, A: Lys1055, A: Pro1079, B: Hoh5188, B: Hoh5248, conact list: Atom Atom Distance (A) Br O A:Leu1053 4.75 Br CB A:Ile1054 4.05 Br CG2 A:Ile1054 4.38 Br C A:Ile1054 4.21 Br CA A:Ile1054 3.87 Br O A:Lys1055 4.38 Br N A:Lys1055 3.46 Br CB A:Lys1055 4.52 Br CE A:Lys1055 4.23 Br C A:Lys1055 4.97 Br CG A:Lys1055 4.96 Br CA A:Lys1055 4.50 Br CG A:Pro1079 4.59 Br CG A:Pro1079 4.29 Br O B:Hoh5188 5.00 Br O B:Hoh5248 4.44 interactive model: Bromine binding site 4 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Ile2146, B: Ile2147, B: Gly2148, A: Ab23500, A: Hoh5098, A: Hoh5122, A: Hoh5156, A: Hoh5281, B: Hoh5049, conact list: Atom Atom Distance (A) Br O B:Ile2146 4.72 Br O B:Ile2147 4.89 Br N B:Ile2147 4.79 Br CB B:Ile2147 3.79 Br CG2 B:Ile2147 4.31 Br C B:Ile2147 3.69 Br CA B:Ile2147 3.50 Br O B:Gly2148 3.86 Br N B:Gly2148 2.92 Br C B:Gly2148 4.36 Br CA B:Gly2148 3.89 Br C29 A:Ab23500 3.82 Br O5 A:Ab23500 4.69 Br N3 A:Ab23500 3.13 Br C1 A:Ab23500 3.83 Br O1 A:Ab23500 4.59 Br C2 A:Ab23500 4.75 Br C6 A:Ab23500 4.60 Br C25 A:Ab23500 4.13 Br C27 A:Ab23500 1.91 Br O7 A:Ab23500 2.19 Br C34 A:Ab23500 3.83 Br C28 A:Ab23500 2.55 Br C7 A:Ab23500 3.79 Br C26 A:Ab23500 2.60 Br O6 A:Ab23500 4.98 Br O A:Hoh5098 4.21 Br O A:Hoh5122 4.88 Br O A:Hoh5156 2.51 Br O A:Hoh5281 4.71 Br O B:Hoh5049 3.73 interactive model: Bromine binding site 5 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ile1046, A: Ile1047, A: Gly1048, A: Ab23500, A: Hoh5066, A: Hoh5094, A: Hoh5109, A: Hoh5274, conact list: Atom Atom Distance (A) Br O A:Ile1046 4.91 Br CB A:Ile1047 3.92 Br CG2 A:Ile1047 4.64 Br C A:Ile1047 3.89 Br CA A:Ile1047 3.75 Br O A:Gly1048 3.52 Br N A:Gly1048 3.07 Br C A:Gly1048 4.19 Br CA A:Gly1048 3.99 Br C29 A:Ab23500 3.64 Br O5 A:Ab23500 4.74 Br N3 A:Ab23500 3.00 Br O1 A:Ab23500 4.92 Br C2 A:Ab23500 4.78 Br C6 A:Ab23500 4.46 Br C25 A:Ab23500 3.40 Br C27 A:Ab23500 1.47 Br O7 A:Ab23500 0.91 Br C34 A:Ab23500 3.43 Br C28 A:Ab23500 2.59 Br C7 A:Ab23500 3.74 Br C33 A:Ab23500 4.76 Br C26 A:Ab23500 2.07 Br O6 A:Ab23500 3.25 Br O A:Hoh5066 3.30 Br O A:Hoh5094 2.99 Br O A:Hoh5109 4.51 Br O A:Hoh5274 4.43 interactive model: Bromine binding site 6 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Arg1008, A: Pro1081, A: Ala1082, A: Ab23500, A: Hoh5082, A: Hoh5271, A: Hoh5273, A: Hoh5281, B: Hoh5097, conact list: Atom Atom Distance (A) Br CZ A:Arg1008 4.47 Br NH2 A:Arg1008 4.27 Br NH1 A:Arg1008 4.17 Br O A:Pro1081 4.21 Br CB A:Pro1081 4.36 Br C A:Pro1081 4.48 Br CG A:Pro1081 4.04 Br N A:Ala1082 4.80 Br CB A:Ala1082 3.90 Br CA A:Ala1082 4.83 Br C29 A:Ab23500 2.82 Br C31 A:Ab23500 2.28 Br C32 A:Ab23500 3.66 Br C10 A:Ab23500 4.44 Br C20 A:Ab23500 4.10 Br C27 A:Ab23500 4.89 Br C19 A:Ab23500 4.29 Br C34 A:Ab23500 4.02 Br C28 A:Ab23500 3.71 Br C33 A:Ab23500 4.32 Br C30 A:Ab23500 1.59 Br C21 A:Ab23500 4.84 Br O A:Hoh5082 4.56 Br O A:Hoh5271 3.35 Br O A:Hoh5273 4.93 Br O A:Hoh5281 3.26 Br O B:Hoh5097 4.45 interactive model: Bromine binding site 7 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Arg2108, B: Pro2181, B: Ala2182, A: Ab23500, A: Hoh5077, B: Hoh5227, B: Hoh5231, B: Hoh5243, conact list: Atom Atom Distance (A) Br CZ B:Arg2108 4.10 Br NH2 B:Arg2108 3.84 Br NH1 B:Arg2108 3.63 Br O B:Pro2181 4.26 Br CB B:Pro2181 4.39 Br C B:Pro2181 4.46 Br N B:Ala2182 4.68 Br CB B:Ala2182 3.74 Br CA B:Ala2182 4.73 Br C29 A:Ab23500 2.60 Br C11 A:Ab23500 4.04 Br C31 A:Ab23500 2.14 Br C32 A:Ab23500 3.51 Br C20 A:Ab23500 3.62 Br C27 A:Ab23500 4.72 Br C19 A:Ab23500 4.11 Br C34 A:Ab23500 3.79 Br C28 A:Ab23500 3.51 Br C33 A:Ab23500 4.13 Br C26 A:Ab23500 5.00 Br C30 A:Ab23500 1.35 Br C21 A:Ab23500 4.39 Br O A:Hoh5077 4.52 Br O B:Hoh5227 3.35 Br O B:Hoh5231 4.69 Br O B:Hoh5243 3.00 interactive model: Bromine binding site 8 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Gly2173, B: Thr2174, B: Asn2188, B: Hoh5118, B: Hoh5151, B: Hoh5230, B: Hoh5272, conact list: Atom Atom Distance (A) Br C B:Gly2173 4.17 Br CA B:Gly2173 3.94 Br O B:Thr2174 4.92 Br N B:Thr2174 3.39 Br CB B:Thr2174 3.93 Br OG1 B:Thr2174 3.85 Br CA B:Thr2174 4.28 Br O B:Asn2188 4.73 Br CB B:Asn2188 3.93 Br OD1 B:Asn2188 3.44 Br CG B:Asn2188 4.13 Br O B:Hoh5118 4.34 Br O B:Hoh5151 4.42 Br O B:Hoh5230 2.97 Br O B:Hoh5272 3.55 interactive model: Bromine binding site 9 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Gly2117, B: Gln2118, B: Leu2119, B: Hoh5127, conact list: Atom Atom Distance (A) Br O B:Gly2117 4.64 Br CB B:Gln2118 4.18 Br C B:Gln2118 4.04 Br CA B:Gln2118 3.79 Br O B:Leu2119 4.67 Br N B:Leu2119 3.36 Br CB B:Leu2119 4.21 Br C B:Leu2119 4.99 Br CG B:Leu2119 4.40 Br CA B:Leu2119 4.31 Br O B:Hoh5127 3.37 interactive model: Bromine binding site 10 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 10 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Arg1087, B: Lys2107, B: Arg2108, A: Hoh5115, A: Hoh5215, B: Hoh5170, B: Hoh5288, conact list: Atom Atom Distance (A) Br NH2 A:Arg1087 4.70 Br CB B:Lys2107 3.86 Br CE B:Lys2107 4.75 Br CD B:Lys2107 3.62 Br C B:Lys2107 4.26 Br CG B:Lys2107 4.40 Br CA B:Lys2107 4.07 Br N B:Arg2108 3.44 Br CB B:Arg2108 3.98 Br CD B:Arg2108 4.69 Br CG B:Arg2108 3.88 Br CA B:Arg2108 4.36 Br O A:Hoh5115 4.54 Br O A:Hoh5215 3.56 Br O B:Hoh5170 4.69 Br O B:Hoh5288 3.81 interactive model: Bromine binding site 11 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 11 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Thr2104, B: Trp2106, A: Hoh5022, conact list: Atom Atom Distance (A) Br CG2 B:Thr2104 4.44 Br CD1 B:Trp2106 4.68 Br CZ2 B:Trp2106 3.84 Br CE2 B:Trp2106 3.99 Br NE1 B:Trp2106 3.45 Br O A:Hoh5022 3.55 interactive model: Bromine binding site 12 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 12 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Leu2119, B: Lys2120, B: Glu2121, B: Asn2183, B: Hoh5062, B: Hoh5107, B: Hoh5247, B: Hoh5284, conact list: Atom Atom Distance (A) Br O B:Leu2119 4.74 Br CB B:Lys2120 4.33 Br C B:Lys2120 3.99 Br CA B:Lys2120 3.84 Br O B:Glu2121 4.24 Br N B:Glu2121 3.21 Br CB B:Glu2121 4.14 Br C B:Glu2121 4.74 Br CA B:Glu2121 4.20 Br ND2 B:Asn2183 4.68 Br O B:Hoh5062 3.55 Br O B:Hoh5107 4.86 Br O B:Hoh5247 2.83 Br O B:Hoh5284 4.69 interactive model: Bromine binding site 13 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 13 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Gln2161, B: Ile2172, B: Gly2173, B: Hoh5118, B: Hoh5133, B: Hoh5230, conact list: Atom Atom Distance (A) Br N B:Gln2161 4.25 Br CB B:Gln2161 4.35 Br CD B:Gln2161 4.94 Br CG B:Gln2161 3.65 Br CA B:Gln2161 3.95 Br O B:Ile2172 4.33 Br CB B:Ile2172 4.74 Br CD1 B:Ile2172 4.60 Br CG2 B:Ile2172 4.42 Br C B:Ile2172 4.37 Br CG1 B:Ile2172 3.99 Br O B:Gly2173 4.97 Br N B:Gly2173 4.22 Br C B:Gly2173 4.55 Br CA B:Gly2173 3.92 Br O B:Hoh5118 3.12 Br O B:Hoh5133 4.85 Br O B:Hoh5230 4.56 interactive model: Bromine binding site 14 out of 14 in 2hc0 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 14 of Bromine in the PDB 2hc0. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Gln2192, B: Ile2193, B: Gly2194, A: Hoh5205, B: Hoh5048, B: Hoh5108, B: Hoh5245, conact list: Atom Atom Distance (A) Br O B:Gln2192 4.35 Br O B:Ile2193 3.96 Br C B:Ile2193 3.97 Br CA B:Ile2193 4.64 Br N B:Gly2194 4.02 Br CA B:Gly2194 4.00 Br O A:Hoh5205 3.47 Br O B:Hoh5048 3.42 Br O B:Hoh5108 3.29 Br O B:Hoh5245 4.98 interactive model: