Bromine in the structure of The Mobil Flavin Of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis (pdb 1doc)

The binding sites of Bromine atom in the structure of The Mobil Flavin Of 4-Oh Benzoate Hydroxylase: Motion of A Prosthetic Group Regulates Catalysis (pdb code 1doc). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1doc structure was solved by D.L.GATTI, B.A.PALFEY, M.S.LAH, B.ENTSCH, V.MASSEY, D.P.BALLOU, M.L.LUDWIG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 15.0-2.0 Space group C2221 a (A) 71.680 b (A) 146.720 c (A) 88.090 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.3 Rfree (%) n/a Bromine Binding Sites: Bromine binding site 1 out of 3 in 1doc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1doc. 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: Arg42, A: Ile43, A: Arg44, A: Ala45, A: Gly101, A: Gln102, A: Thr103, A: Arg214, A: Hoh624, conact list: Atom Atom Distance (A) Br O A:Arg42 4.47 Br CB A:Ile43 4.48 Br CD1 A:Ile43 4.48 Br CG2 A:Ile43 3.90 Br C A:Ile43 4.18 Br CA A:Ile43 3.89 Br O A:Arg44 4.31 Br N A:Arg44 3.51 Br C A:Arg44 4.30 Br CA A:Arg44 4.49 Br O A:Ala45 3.63 Br N A:Ala45 4.72 Br C A:Ala45 4.63 Br O A:Gly101 4.91 Br C A:Gly101 3.92 Br CA A:Gly101 3.86 Br N A:Gln102 3.32 Br CB A:Gln102 4.20 Br C A:Gln102 4.33 Br CA A:Gln102 4.11 Br N A:Thr103 3.56 Br CB A:Thr103 4.23 Br CG2 A:Thr103 3.96 Br OG1 A:Thr103 3.58 Br CA A:Thr103 4.51 Br CD A:Arg214 4.35 Br CZ A:Arg214 4.21 Br NE A:Arg214 3.45 Br NH2 A:Arg214 4.02 Br O A:Hoh624 3.70 interactive model: Bromine binding site 2 out of 3 in 1doc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1doc. 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: Val291, A: Pro292, A: Pro293, A: Ala296, A: Lys297, A: Gly298, A: Fad395, A: Hoh502, A: Hoh509, A: Hoh510, conact list: Atom Atom Distance (A) Br O A:Val291 4.51 Br CG2 A:Val291 3.87 Br O A:Pro292 4.23 Br C A:Pro292 4.48 Br O A:Pro293 4.10 Br N A:Pro293 4.18 Br CB A:Pro293 4.22 Br C A:Pro293 4.21 Br CG A:Pro293 4.61 Br CA A:Pro293 3.49 Br N A:Ala296 4.23 Br C A:Ala296 4.08 Br CA A:Ala296 3.94 Br N A:Lys297 3.52 Br C A:Lys297 4.24 Br CA A:Lys297 4.36 Br N A:Gly298 3.22 Br CA A:Gly298 3.86 Br N3 A:Fad395 4.53 Br N5 A:Fad395 4.06 Br C2 A:Fad395 4.14 Br C6 A:Fad395 4.97 Br C4X A:Fad395 3.64 Br C9A A:Fad395 3.79 Br C4 A:Fad395 4.40 Br C10 A:Fad395 3.16 Br C5X A:Fad395 4.04 Br C9 A:Fad395 4.58 Br N10 A:Fad395 3.42 Br N1 A:Fad395 3.45 Br O2 A:Fad395 4.73 Br C1' A:Fad395 3.75 Br O A:Hoh502 3.80 Br O A:Hoh509 3.17 Br O A:Hoh510 4.99 interactive model: Bromine binding site 3 out of 3 in 1doc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1doc. 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: Glu49, A: Lys297, A: Arg335, A: Ala339, A: Asn384, A: Gly387, A: Leu388, A: Hoh518, A: Hoh520, conact list: Atom Atom Distance (A) Br OE1 A:Glu49 4.77 Br OE2 A:Glu49 4.99 Br CE A:Lys297 4.56 Br CD A:Lys297 4.39 Br NZ A:Lys297 3.44 Br O A:Arg335 4.96 Br CD A:Arg335 4.89 Br CZ A:Arg335 3.67 Br CG A:Arg335 4.45 Br NE A:Arg335 4.06 Br NH2 A:Arg335 3.50 Br NH1 A:Arg335 4.15 Br N A:Ala339 4.94 Br CB A:Ala339 4.20 Br CA A:Ala339 4.70 Br O A:Asn384 4.69 Br C A:Gly387 4.13 Br CA A:Gly387 4.04 Br O A:Leu388 4.38 Br N A:Leu388 3.24 Br CB A:Leu388 3.74 Br CD2 A:Leu388 4.36 Br C A:Leu388 4.69 Br CG A:Leu388 4.59 Br CA A:Leu388 4.06 Br O A:Hoh518 3.16 Br O A:Hoh520 3.07 interactive model: