Bromine in the structure of Complex of Hydrolytic Haloalkane Dehalogenase Linb From Sphingomonas Paucimobilis With UT26 2-Bromo-2-Propene-1-Ol At 1.8A Resolution (pdb 1k63)

The binding sites of Bromine atom in the structure of Complex of Hydrolytic Haloalkane Dehalogenase Linb From Sphingomonas Paucimobilis With UT26 2-Bromo-2-Propene-1-Ol At 1.8A Resolution (pdb code 1k63). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1k63 structure was solved by V.A.STRELTSOV, J.DAMBORSKY, M.C.J.WILCE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 27.8-1.8 Space group P212121 a (A) 46.180 b (A) 68.951 c (A) 80.681 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 14.1 Rfree (%) 20 Bromine Binding Sites: Bromine binding site 1 out of 4 in 1k63 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1k63. 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: Asn38, A: Asp108, A: Trp109, A: Phe151, A: Phe169, A: Trp207, A: Pro208, A: Ile211, A: Cl1003, A: Brp2001, A: Brp2002, A: Hoh2003, conact list: Atom Atom Distance (A) Br CB A:Asn38 4.02 Br ND2 A:Asn38 3.44 Br CG A:Asn38 4.23 Br OD2 A:Asp108 4.85 Br OD1 A:Asp108 4.84 Br CD1 A:Trp109 3.86 Br CE2 A:Trp109 4.59 Br NE1 A:Trp109 3.35 Br CE2 A:Phe151 4.11 Br CD2 A:Phe151 4.97 Br CZ A:Phe151 4.95 Br CE2 A:Phe169 3.92 Br CZ A:Phe169 3.60 Br CE1 A:Phe169 4.64 Br CB A:Trp207 4.03 Br C A:Trp207 3.89 Br CA A:Trp207 4.64 Br O A:Trp207 4.10 Br N A:Pro208 3.64 Br CB A:Pro208 3.97 Br CD A:Pro208 3.86 Br CG A:Pro208 4.56 Br CA A:Pro208 3.66 Br CD1 A:Ile211 3.84 Br CG1 A:Ile211 4.24 Br CL A:Cl1003 0.41 Br O A:Brp2001 3.03 Br C3 A:Brp2001 3.36 Br C2 A:Brp2001 4.56 Br O A:Brp2002 3.57 Br C3 A:Brp2002 4.90 Br O A:Hoh2003 3.88 interactive model: Bromine binding site 2 out of 4 in 1k63 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1k63. 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: Thr216, A: Pro217, A: Ala218, A: Cl1004, A: Hoh2340, A: Hoh2396, conact list: Atom Atom Distance (A) Br CB A:Thr216 4.56 Br CG2 A:Thr216 3.54 Br OG1 A:Thr216 4.90 Br CA A:Thr216 4.55 Br N A:Pro217 4.81 Br CB A:Pro217 4.35 Br C A:Pro217 3.93 Br CA A:Pro217 3.65 Br N A:Ala218 3.23 Br CB A:Ala218 4.07 Br CA A:Ala218 4.27 Br CL A:Cl1004 0.70 Br O A:Hoh2340 3.32 Br O A:Hoh2396 4.59 interactive model: Bromine binding site 3 out of 4 in 1k63 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1k63. 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: Asp108, A: Phe143, A: Phe151, A: Leu177, A: His272, A: Brp2001, A: Brp2002, A: Hoh2003, A: Hoh2464, conact list: Atom Atom Distance (A) Br OD1 A:Asp108 4.85 Br CZ A:Phe143 4.61 Br CE2 A:Phe151 4.50 Br CZ A:Phe151 3.98 Br CE1 A:Phe151 4.60 Br CD1 A:Leu177 4.04 Br NE2 A:His272 4.22 Br CB A:His272 4.77 Br ND1 A:His272 4.29 Br CD2 A:His272 4.09 Br CE1 A:His272 4.34 Br CG A:His272 4.14 Br O A:Brp2001 4.21 Br C3 A:Brp2001 2.94 Br BR A:Brp2001 0.00 Br C2 A:Brp2001 1.89 Br C1 A:Brp2001 2.80 Br O A:Brp2002 2.66 Br C3 A:Brp2002 1.72 Br BR A:Brp2002 1.75 Br C2 A:Brp2002 0.22 Br C1 A:Brp2002 1.32 Br O A:Hoh2003 3.98 Br O A:Hoh2464 4.95 interactive model: Bromine binding site 4 out of 4 in 1k63 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1k63. 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: Phe143, A: Pro144, A: Asp147, A: Phe151, A: Leu177, A: Ala247, A: Leu248, A: His272, A: Brp2001, A: Brp2002, A: Hoh2464, conact list: Atom Atom Distance (A) Br CE2 A:Phe143 4.99 Br CZ A:Phe143 4.56 Br CB A:Pro144 4.94 Br CD A:Pro144 4.68 Br CG A:Pro144 3.80 Br OD2 A:Asp147 4.99 Br CZ A:Phe151 4.94 Br CD1 A:Leu177 3.69 Br CD2 A:Leu177 4.88 Br CG A:Leu177 4.93 Br CB A:Ala247 4.13 Br N A:Leu248 4.76 Br CB A:Leu248 4.81 Br CB A:His272 4.44 Br ND1 A:His272 4.33 Br CD2 A:His272 4.73 Br CE1 A:His272 4.83 Br CG A:His272 4.26 Br C3 A:Brp2001 4.55 Br BR A:Brp2001 1.75 Br C2 A:Brp2001 3.25 Br C1 A:Brp2001 3.61 Br O A:Brp2002 4.24 Br C3 A:Brp2002 2.97 Br BR A:Brp2002 0.00 Br C2 A:Brp2002 1.90 Br C1 A:Brp2002 2.81 Br O A:Hoh2464 3.58 interactive model: