Bromine in PDB 3mpr: Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A

The structure of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A, PDB code: 3mpr was solved by A.Kuzin, M.Su, J.Seetharaman, M.Mao, R.Xiao, C.Ciccosanti, D.Lee, J.K.Everett, R.Nair, T.B.Acton, B.Rost, G.T.Montelione, J.F.Hunt, L.Tong, Northeast Structural Genomics Consortium (Nesg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.47 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.643, 103.143, 79.811, 90.00, 103.39, 90.00
R / Rfree (%)	15.6 / 20.4

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A (pdb code 3mpr). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 14 binding sites of Bromine where determined in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A, PDB code: 3mpr:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br299 b:21.0 occ:1.00 OG A:SER187 3.1 14.4 1.0 NE A:ARG151 3.4 16.3 1.0 N A:SER187 3.5 11.9 1.0 NH2 A:ARG151 3.5 15.0 1.0 CB A:SER187 3.6 14.5 1.0 CB A:HIS185 3.8 9.9 1.0 CZ A:ARG151 3.9 16.6 1.0 CG A:LYS148 3.9 30.9 1.0 N A:GLN186 4.0 13.4 1.0 CA A:SER187 4.2 11.1 1.0 ND1 A:HIS185 4.2 19.7 1.0 NZ A:LYS148 4.2 38.0 1.0 CG2 A:VAL181 4.2 16.8 1.0 CB A:GLN186 4.4 16.7 1.0 CB A:ARG151 4.4 10.2 1.0 OE1 D:GLU224 4.4 28.8 0.5 C A:GLN186 4.4 9.9 1.0 CG A:HIS185 4.4 15.2 1.0 CA A:GLN186 4.4 15.2 1.0 CD A:ARG151 4.5 16.6 1.0 CE A:LYS148 4.5 34.6 1.0 CG2 A:VAL152 4.5 14.0 1.0 O A:LYS148 4.5 15.9 1.0 C A:HIS185 4.6 15.1 1.0 O A:HOH330 4.6 27.7 1.0 CA A:HIS185 4.7 12.4 1.0 CD A:LYS148 4.8 32.9 1.0 CA A:LYS148 4.8 19.5 1.0 O D:HOH557 4.8 33.2 1.0 CB A:LYS148 4.8 25.9 1.0 OE2 D:GLU224 4.9 15.0 0.5

Bromine binding site 2 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br300 b:56.4 occ:1.00 O A:HOH458 3.0 29.6 1.0 O A:HOH615 3.3 35.8 1.0 O A:HOH1123 3.4 42.1 1.0 O A:HOH435 3.5 29.9 1.0 N A:HIS296 3.6 24.9 1.0 O A:HIS294 4.0 22.2 1.0 ND1 A:HIS295 4.0 53.0 1.0 N A:SER235 4.1 10.2 1.0 CB A:HIS296 4.2 28.3 1.0 CA A:HIS295 4.2 24.1 1.0 CE1 A:HIS295 4.2 54.6 1.0 CB A:PRO234 4.3 17.6 1.0 CB A:SER235 4.3 13.5 1.0 CD2 A:HIS296 4.3 38.3 1.0 CA A:SER235 4.3 11.9 1.0 C A:HIS295 4.4 24.8 1.0 C A:PRO234 4.4 12.3 1.0 CG A:HIS295 4.4 49.0 1.0 CA A:HIS296 4.5 24.3 1.0 CG A:HIS296 4.5 37.4 1.0 CG A:PRO234 4.6 21.3 1.0 O A:HIS296 4.6 29.5 1.0 NE2 A:HIS295 4.7 54.9 1.0 CD A:PRO234 4.8 15.0 1.0 CD2 A:HIS295 4.8 53.1 1.0 O A:PRO234 4.8 13.2 1.0 CA A:PRO234 4.9 12.4 1.0 CB A:HIS295 4.9 38.4 1.0 C A:HIS294 4.9 18.5 1.0 O A:HOH565 5.0 35.5 1.0

Bromine binding site 3 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:50.9 occ:1.00 O A:HOH443 3.1 30.2 1.0 N A:HIS55 3.3 12.8 1.0 ND1 A:HIS55 3.4 19.3 1.0 N A:LEU54 3.6 9.6 1.0 CB A:HIS55 3.9 18.1 1.0 CB A:LEU54 3.9 16.2 1.0 O A:HOH355 4.0 15.2 1.0 CB A:PHE53 4.0 10.5 1.0 CA A:LEU54 4.0 10.5 1.0 CG A:HIS55 4.1 14.6 1.0 O A:HOH441 4.1 23.7 1.0 C A:LEU54 4.1 12.0 1.0 CA A:HIS55 4.1 13.7 1.0 C A:PHE53 4.4 12.2 1.0 O A:HOH470 4.4 32.3 1.0 CE1 A:HIS55 4.5 13.6 1.0 CA A:PHE53 4.7 11.9 1.0 O A:HOH1135 4.8 24.3 1.0 CG A:LEU54 4.9 20.5 1.0 O A:ASP79 4.9 20.6 1.0 CG A:PHE53 5.0 19.9 1.0

Bromine binding site 4 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:92.7 occ:1.00 O A:HOH503 3.5 31.6 1.0 OD2 A:ASP131 3.6 34.1 1.0 OD1 A:ASP131 3.6 22.9 1.0 O A:SER6 3.8 13.1 1.0 O A:HOH378 3.9 17.4 1.0 CG A:ASP131 4.0 26.7 1.0 CD2 A:LEU7 4.2 22.3 1.0 CG2 A:THR5 4.4 11.7 1.0 SG A:CYS129 4.4 15.5 1.0 CB A:CYS129 4.5 13.8 1.0 CE2 A:PHE93 4.6 13.5 1.0 CD A:LYS92 4.7 20.1 1.0 CZ A:PHE93 4.7 14.0 1.0 CG A:LYS92 4.8 17.6 1.0 CB A:LYS92 4.8 17.1 1.0 C A:SER6 4.9 12.5 1.0 O A:LYS92 5.0 11.3 1.0

Bromine binding site 5 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:94.2 occ:1.00 O A:PHE214 3.7 10.8 1.0 CD2 A:PHE214 4.1 15.7 1.0 O A:HOH324 4.1 11.3 1.0 CB A:SER221 4.3 13.0 1.0 C A:PHE214 4.4 11.8 1.0 OG A:SER221 4.5 13.1 1.0 CG2 A:THR223 4.5 14.4 1.0 CB A:THR223 4.6 17.3 1.0 O A:HOH358 4.6 24.9 1.0 O A:HOH948 4.6 36.9 1.0 CA A:ASN215 4.7 8.7 1.0 CE2 A:PHE214 4.8 14.9 1.0 C A:ASN215 4.8 10.6 1.0 O A:ASN215 4.9 12.4 1.0 CG A:PHE214 4.9 10.3 1.0 N A:ASN215 4.9 10.2 1.0 CB A:PHE214 4.9 7.5 1.0 O A:PHE222 5.0 11.2 1.0

Bromine binding site 6 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ B:Br299 b:31.3 occ:1.00 NE2 B:GLN40 3.3 16.9 1.0 N B:GLY66 3.3 17.4 1.0 O B:HOH1149 3.3 51.8 1.0 CD B:PRO65 3.4 20.7 1.0 O B:HOH999 3.4 39.1 1.0 N B:PRO65 3.5 20.9 1.0 C B:LEU64 3.6 17.8 1.0 CD2 B:TYR67 3.8 8.7 1.0 CA B:LEU64 3.8 10.9 1.0 CG B:PRO65 3.8 23.3 1.0 CE2 B:TYR67 3.9 11.9 1.0 CA B:GLY66 4.0 18.3 1.0 O B:HOH455 4.1 28.6 1.0 CG B:GLN40 4.2 7.8 1.0 O B:LEU64 4.2 14.7 1.0 CD B:GLN40 4.2 13.9 1.0 C B:PRO65 4.3 23.1 1.0 CA B:PRO65 4.4 21.7 1.0 CB B:LEU64 4.5 10.9 1.0 CD2 C:HIS295 4.5 34.6 1.0 CG C:HIS295 4.5 36.5 1.0 NE2 C:HIS295 4.6 35.7 1.0 ND1 C:HIS295 4.6 38.8 1.0 CD2 B:LEU64 4.6 8.6 1.0 CE1 C:HIS295 4.6 38.5 1.0 CB B:PRO65 4.7 23.1 1.0 C B:GLY66 4.7 14.7 1.0 N B:TYR67 4.9 10.0 1.0 O B:ALA63 4.9 12.7 1.0 O B:HOH501 5.0 29.0 1.0

Bromine binding site 7 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ B:Br300 b:24.3 occ:1.00 OG B:SER187 3.1 18.6 1.0 NE B:ARG151 3.4 18.8 1.0 N B:SER187 3.5 12.7 1.0 NH2 B:ARG151 3.5 17.8 1.0 CB B:SER187 3.6 17.4 1.0 CB B:HIS185 3.8 21.9 1.0 CZ B:ARG151 3.9 18.4 1.0 N B:GLN186 4.0 16.8 1.0 CG B:LYS148 4.0 27.4 1.0 CG2 B:VAL181 4.1 24.8 1.0 CA B:SER187 4.1 14.5 1.0 O B:HOH395 4.3 24.0 1.0 CB B:ARG151 4.3 14.7 1.0 CG2 B:VAL152 4.4 19.1 1.0 C B:GLN186 4.4 9.7 1.0 CD2 B:HIS185 4.5 24.3 1.0 CG B:HIS185 4.5 22.7 1.0 CD B:ARG151 4.5 18.9 1.0 CA B:GLN186 4.5 16.5 1.0 O B:LYS148 4.5 17.4 1.0 C B:HIS185 4.5 17.9 1.0 CB B:GLN186 4.5 24.1 1.0 CE B:LYS148 4.6 37.6 1.0 CA B:HIS185 4.7 18.4 1.0 CD B:LYS148 4.8 32.3 1.0 CA B:LYS148 4.8 21.3 1.0 CB B:LYS148 4.9 22.9 1.0 NZ B:LYS148 5.0 45.6 1.0

Bromine binding site 8 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:53.0 occ:1.00 N B:HIS55 3.3 12.7 1.0 ND1 B:HIS55 3.4 18.4 1.0 CB B:HIS55 3.8 17.5 1.0 N B:LEU54 3.8 9.4 1.0 CB B:PHE53 3.8 12.2 1.0 CB B:LEU54 3.9 14.2 1.0 CG B:HIS55 4.1 18.4 1.0 O B:HOH326 4.1 12.7 1.0 CA B:HIS55 4.1 15.7 1.0 CA B:LEU54 4.2 14.2 1.0 O B:HOH737 4.2 36.0 1.0 C B:LEU54 4.2 14.3 1.0 O B:HOH367 4.4 28.0 1.0 C B:PHE53 4.4 12.8 1.0 CE1 B:HIS55 4.6 14.7 1.0 CA B:PHE53 4.7 10.7 1.0 CG B:PHE53 4.8 18.4 1.0 O B:HOH384 4.9 22.5 1.0 CG B:LEU54 4.9 15.0 1.0

Bromine binding site 9 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ C:Br299 b:29.1 occ:1.00 OG C:SER187 3.0 7.1 0.5 CB C:SER187 3.4 17.9 0.5 N C:SER187 3.4 16.3 1.0 CB C:SER187 3.4 17.7 0.5 NE C:ARG151 3.4 19.7 1.0 CD C:LYS148 3.5 48.5 1.0 NH2 C:ARG151 3.7 24.1 1.0 CB C:HIS185 3.9 17.3 1.0 CE C:LYS148 3.9 54.8 1.0 CA C:SER187 4.0 17.5 0.5 CA C:SER187 4.0 17.4 0.5 CZ C:ARG151 4.1 23.8 1.0 N C:GLN186 4.1 18.4 1.0 O C:HOH312 4.1 10.8 1.0 CG2 C:VAL181 4.1 13.3 1.0 ND1 C:HIS185 4.3 19.8 1.0 CB C:ARG151 4.3 17.2 1.0 C C:GLN186 4.4 15.1 1.0 O C:LYS148 4.4 21.4 1.0 CG2 C:VAL152 4.5 20.9 1.0 CD C:ARG151 4.5 19.6 1.0 CA C:GLN186 4.5 17.5 1.0 CG C:HIS185 4.6 19.3 1.0 CB C:GLN186 4.6 14.1 1.0 C C:HIS185 4.6 21.3 1.0 OG C:SER187 4.7 23.1 0.5 CA C:HIS185 4.8 17.9 1.0 CG C:LYS148 4.8 42.4 1.0 CA C:LYS148 5.0 23.4 1.0

Bromine binding site 10 out of 14 in the Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of Endonuclease/Exonuclease/Phosphatase Family Protein From Bacteroides Thetaiotaomicron, Northeast Structural Genomics Consortium Target BTR318A within 5.0Å range: probe atom residue distance (Å) B Occ C:Br300 b:50.2 occ:1.00 NH1 C:ARG74 3.1 37.2 1.0 CD C:ARG74 3.4 30.4 1.0 O C:HOH394 3.5 22.0 1.0 N C:ILE121 3.6 20.3 1.0 CA C:ARG120 3.8 17.4 1.0 CB C:HIS142 3.9 15.7 1.0 CD C:ARG120 3.9 17.8 1.0 CZ C:ARG74 4.1 36.3 1.0 O C:HIS142 4.1 20.4 1.0 NE C:ARG74 4.2 35.3 1.0 OG C:SER84 4.2 24.4 1.0 C C:ARG120 4.2 22.8 1.0 NH1 C:ARG120 4.3 28.8 1.0 O C:ILE121 4.3 20.6 1.0 CB C:ARG120 4.3 20.7 1.0 CG2 C:ILE121 4.4 23.8 1.0 O C:PRO119 4.4 24.8 1.0 CB C:ARG74 4.4 21.4 1.0 CG C:ARG74 4.5 24.9 1.0 CA C:ILE121 4.7 16.9 1.0 CG C:HIS142 4.7 17.2 1.0 ND1 C:HIS142 4.7 20.7 1.0 N C:HIS142 4.8 16.6 1.0 CA C:HIS142 4.8 14.6 1.0 CG C:ARG120 4.8 22.0 1.0 C C:HIS142 4.8 14.1 1.0 CB C:ILE121 4.9 19.1 1.0 N C:ARG120 5.0 19.2 1.0 C C:ILE121 5.0 19.4 1.0

A.Kuzin, M.Su, J.Seetharaman, M.Mao, R.Xiao, C.Ciccosanti, D.Lee, J.K.Everett, R.Nair, T.B.Acton, B.Rost, G.T.Montelione, J.F.Hunt, L.Tong, Northeast Structural Genomics Consortium (Nesg). Northeast Structural Genomics Consortium Target BTR318A To Be Published.