Bromine in the structure of Crystal Structure Of the CORC_HLYC Domain of A Putative Corynebacterium Glutamicum Hemolysin (pdb 2p3h)

The binding sites of Bromine atom in the structure of Crystal Structure Of the CORC_HLYC Domain of A Putative Corynebacterium Glutamicum Hemolysin (pdb code 2p3h). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2p3h structure was solved by M.E.CUFF, L.VOLKART, M.GU, A.JOACHIMIAK, MIDWEST CENTER FOR STRUCTURALGENOMICS (MCSG), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 25.6-1.8 Space group C2221 a (A) 51.200 b (A) 51.214 c (A) 101.799 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.3 Rfree (%) 22.8 Bromine Binding Sites: Bromine binding site 1 out of 9 in 2p3h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2p3h. 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: His49, A: Ala50, A: Ile60, A: Hoh309, A: Hoh354, A: Hoh367, A: Hoh395, A: Hoh427, conact list: Atom Atom Distance (A) Br O A:His49 4.57 Br NE2 A:His49 4.34 Br CD2 A:His49 3.71 Br C A:His49 4.68 Br CG A:His49 4.87 Br N A:Ala50 4.35 Br C A:Ala50 4.96 Br CB A:Ala50 3.87 Br CA A:Ala50 3.78 Br CB A:Ile60 4.51 Br CG2 A:Ile60 4.09 Br CG1 A:Ile60 3.98 Br CA A:Ile60 4.81 Br O A:Hoh309 3.78 Br O A:Hoh354 4.62 Br O A:Hoh367 3.27 Br O A:Hoh395 3.95 Br O A:Hoh427 4.23 interactive model: Bromine binding site 2 out of 9 in 2p3h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2p3h. 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: Lys14, A: Thr85, A: Ala98, A: Leu99, A: Ala100, A: Hoh304, A: Hoh336, A: Hoh364, A: Hoh466, conact list: Atom Atom Distance (A) Br CE A:Lys14 4.79 Br CD A:Lys14 4.52 Br NZ A:Lys14 4.89 Br OG1 A:Thr85 4.78 Br C A:Ala98 4.88 Br CB A:Ala98 4.08 Br O A:Leu99 4.73 Br C A:Leu99 4.81 Br N A:Ala100 4.85 Br CB A:Ala100 4.00 Br CA A:Ala100 4.98 Br O A:Hoh304 3.08 Br O A:Hoh336 4.86 Br O A:Hoh364 3.41 Br O A:Hoh466 2.95 interactive model: Bromine binding site 3 out of 9 in 2p3h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2p3h. 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: Glu67, A: Pro68, A: Glu69, A: Hoh469, A: Hoh472, conact list: Atom Atom Distance (A) Br OE1 A:Glu67 4.77 Br CB A:Glu67 4.17 Br C A:Glu67 4.57 Br CA A:Glu67 4.90 Br N A:Pro68 3.86 Br CB A:Pro68 3.82 Br CD A:Pro68 3.47 Br C A:Pro68 4.27 Br CG A:Pro68 4.00 Br CA A:Pro68 4.22 Br N A:Glu69 3.42 Br OE1 A:Glu69 1.26 Br CB A:Glu69 3.73 Br CB A:Glu69 3.75 Br OE2 A:Glu69 2.88 Br CD A:Glu69 2.30 Br CG A:Glu69 3.63 Br CG A:Glu69 3.54 Br CA A:Glu69 4.18 Br CA A:Glu69 4.17 Br O A:Hoh469 3.61 Br O A:Hoh472 2.21 interactive model: Bromine binding site 4 out of 9 in 2p3h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 2p3h. 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: Asp18, A: Gly19, A: Asp20, A: Pro94, A: Val95, A: Hoh332, A: Hoh345, A: Hoh358, A: Hoh385, A: Hoh420, A: Hoh464, conact list: Atom Atom Distance (A) Br CB A:Asp18 4.15 Br C A:Asp18 4.30 Br CG A:Asp18 4.84 Br CA A:Asp18 4.58 Br N A:Gly19 3.38 Br C A:Gly19 4.02 Br CA A:Gly19 3.82 Br N A:Asp20 3.46 Br CB A:Asp20 3.97 Br OD2 A:Asp20 4.12 Br OD1 A:Asp20 3.63 Br CG A:Asp20 3.67 Br CA A:Asp20 4.34 Br O A:Pro94 4.36 Br O A:Val95 3.85 Br N A:Val95 4.99 Br CB A:Val95 4.07 Br C A:Val95 4.33 Br CG1 A:Val95 4.13 Br CA A:Val95 3.86 Br O A:Hoh332 3.39 Br O A:Hoh345 3.09 Br O A:Hoh358 4.73 Br O A:Hoh385 4.29 Br O A:Hoh420 4.86 Br O A:Hoh464 4.74 interactive model: Bromine binding site 5 out of 9 in 2p3h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 2p3h. 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: Tyr39, A: Glu40, A: Thr41, A: Gly44, A: Hoh349, A: Hoh374, A: Hoh434, conact list: Atom Atom Distance (A) Br CB A:Tyr39 4.22 Br C A:Tyr39 4.43 Br CA A:Tyr39 4.18 Br N A:Glu40 3.64 Br CB A:Glu40 4.99 Br CB A:Glu40 4.70 Br C A:Glu40 4.66 Br CG A:Glu40 4.32 Br CA A:Glu40 4.57 Br CA A:Glu40 4.51 Br O A:Thr41 4.87 Br N A:Thr41 3.86 Br CB A:Thr41 4.38 Br CG2 A:Thr41 4.38 Br OG1 A:Thr41 3.61 Br CA A:Thr41 4.64 Br N A:Gly44 4.33 Br CA A:Gly44 3.84 Br O A:Hoh349 4.86 Br O A:Hoh374 4.22 Br O A:Hoh434 4.07 interactive model: Bromine binding site 6 out of 9 in 2p3h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 2p3h. 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: Thr56, A: Leu87, A: Glu88, A: Val89, A: Hoh372, A: Hoh403, A: Hoh441, A: Hoh450, conact list: Atom Atom Distance (A) Br CB A:Thr56 4.24 Br CG2 A:Thr56 4.40 Br OG1 A:Thr56 3.14 Br O A:Leu87 4.53 Br N A:Glu88 4.75 Br CB A:Glu88 4.36 Br C A:Glu88 3.87 Br CG A:Glu88 3.98 Br CA A:Glu88 3.64 Br O A:Val89 3.51 Br N A:Val89 3.12 Br CB A:Val89 4.49 Br C A:Val89 4.24 Br CA A:Val89 4.11 Br O A:Hoh372 3.53 Br O A:Hoh403 3.13 Br O A:Hoh441 3.09 Br O A:Hoh450 4.67 interactive model: Bromine binding site 7 out of 9 in 2p3h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 2p3h. 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: Leu54, A: Lys55, A: Thr56, A: Val89, A: Hoh379, A: Hoh397, A: Hoh440, A: Hoh441, conact list: Atom Atom Distance (A) Br O A:Leu54 4.73 Br CB A:Lys55 4.02 Br CD A:Lys55 4.07 Br C A:Lys55 4.07 Br CG A:Lys55 4.70 Br CA A:Lys55 3.79 Br N A:Thr56 3.34 Br CB A:Thr56 4.16 Br OG1 A:Thr56 3.67 Br CA A:Thr56 4.36 Br CB A:Val89 3.90 Br CG2 A:Val89 3.98 Br CG1 A:Val89 4.30 Br O A:Hoh379 3.13 Br O A:Hoh397 4.46 Br O A:Hoh440 4.45 Br O A:Hoh441 3.06 interactive model: Bromine binding site 8 out of 9 in 2p3h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 2p3h. 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: Val89, A: Glu90, A: Arg91, A: Asn92, A: Hoh306, A: Hoh317, A: Hoh379, A: Hoh392, A: Hoh441, A: Hoh450, conact list: Atom Atom Distance (A) Br O A:Val89 4.79 Br CB A:Val89 4.74 Br C A:Val89 4.78 Br CG1 A:Val89 3.74 Br O A:Glu90 4.99 Br N A:Glu90 4.76 Br C A:Glu90 4.29 Br CA A:Glu90 4.58 Br N A:Arg91 3.75 Br C A:Arg91 4.08 Br CA A:Arg91 4.19 Br N A:Asn92 3.06 Br CB A:Asn92 4.38 Br ND2 A:Asn92 3.95 Br C A:Asn92 4.86 Br OD1 A:Asn92 4.11 Br CG A:Asn92 3.92 Br CA A:Asn92 3.62 Br O A:Hoh306 4.08 Br O A:Hoh317 4.81 Br O A:Hoh379 3.05 Br O A:Hoh392 3.24 Br O A:Hoh441 4.93 Br O A:Hoh450 3.11 interactive model: Bromine binding site 9 out of 9 in 2p3h Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 9 of Bromine in the PDB 2p3h. 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: Ala52, A: Leu53, A: Hoh386, conact list: Atom Atom Distance (A) Br C A:Ala52 3.97 Br CB A:Ala52 3.63 Br CA A:Ala52 3.66 Br N A:Leu53 3.26 Br CB A:Leu53 4.12 Br CD1 A:Leu53 4.55 Br CG A:Leu53 4.17 Br CA A:Leu53 4.28 Br O A:Hoh386 4.58 interactive model: