Bromine in PDB 3o31: E81Q Mutant of Mtnas in Complex with A Reaction Intermediate

The structure of E81Q Mutant of Mtnas in Complex with A Reaction Intermediate, PDB code: 3o31 was solved by C.Dreyfus, D.Pignol, P.Arnoux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.39 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.370, 67.899, 147.408, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.3

The binding sites of Bromine atom in the E81Q Mutant of Mtnas in Complex with A Reaction Intermediate (pdb code 3o31). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the E81Q Mutant of Mtnas in Complex with A Reaction Intermediate, PDB code: 3o31:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the E81Q Mutant of Mtnas in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of E81Q Mutant of Mtnas in Complex with A Reaction Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br298 b:16.4 occ:1.00 O A:HOH452 3.1 11.9 1.0 OG1 A:THR137 3.2 10.9 1.0 O A:HOH314 3.4 10.3 1.0 N A:THR137 3.4 10.1 1.0 CB A:THR137 3.7 10.4 1.0 N2 A:3O31 3.7 16.2 1.0 CE1 A:TYR107 3.8 11.0 1.0 N A:LEU136 3.8 10.7 1.0 C4 A:3O31 3.9 15.1 1.0 O A:HOH460 3.9 24.2 1.0 O A:HOH448 4.0 23.8 1.0 O A:LEU134 4.0 10.8 1.0 CZ A:PHE128 4.1 8.9 1.0 CE2 A:PHE128 4.2 8.4 1.0 CA A:THR137 4.2 9.9 1.0 O A:GLY131 4.2 18.2 1.0 C5 A:3O31 4.3 15.8 1.0 C A:PRO135 4.4 10.8 1.0 C A:LEU136 4.4 9.8 1.0 CA A:LEU136 4.4 10.8 1.0 CB A:LEU136 4.5 10.4 1.0 O A:HOH713 4.5 33.4 1.0 OH A:TYR107 4.5 13.0 1.0 CA A:PRO135 4.6 11.2 1.0 CZ A:TYR107 4.6 12.2 1.0 NH1 A:ARG221 4.6 8.8 1.0 OXT A:3O31 4.7 17.9 1.0 CD1 A:TYR107 4.7 10.3 1.0 O3 A:3O31 4.8 11.7 1.0 CE1 A:PHE128 5.0 10.2 1.0

Bromine binding site 2 out of 6 in the E81Q Mutant of Mtnas in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of E81Q Mutant of Mtnas in Complex with A Reaction Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br299 b:13.4 occ:1.00 O A:HOH934 3.2 27.1 1.0 O A:HOH461 3.3 16.2 1.0 NH1 A:ARG16 3.4 9.9 1.0 CD A:ARG16 3.9 10.1 1.0 CD2 A:LEU35 4.2 12.7 1.0 CB A:ARG16 4.2 7.6 1.0 CD1 A:LEU35 4.3 12.1 1.0 CG A:LEU35 4.4 10.8 1.0 CZ A:ARG16 4.5 9.6 1.0 CG A:ARG16 4.5 8.1 1.0 NE A:ARG16 4.7 8.7 1.0 O A:HOH374 4.8 18.0 1.0 O A:HOH498 4.9 27.7 1.0

Bromine binding site 3 out of 6 in the E81Q Mutant of Mtnas in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of E81Q Mutant of Mtnas in Complex with A Reaction Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br300 b:25.1 occ:1.00 O B:HOH508 3.1 22.4 1.0 N A:ILE5 3.5 14.0 1.0 CG1 A:ILE5 3.7 16.1 1.0 CA A:TYR4 3.9 13.8 1.0 CG2 A:ILE5 4.0 17.6 1.0 CD1 A:TYR4 4.0 14.2 1.0 CB A:ILE5 4.2 14.9 1.0 C A:TYR4 4.2 13.2 1.0 CE2 A:TYR6 4.2 23.6 1.0 O A:HOH591 4.4 30.2 1.0 CA A:ILE5 4.4 14.8 1.0 CB A:TYR4 4.4 13.6 1.0 CD B:ARG243 4.5 13.0 1.0 CD1 A:ILE5 4.6 17.6 1.0 CD2 A:TYR6 4.6 20.4 1.0 NH1 B:ARG243 4.6 16.2 1.0 CG A:TYR4 4.7 13.0 1.0 O A:CYS3 4.8 17.0 1.0 O A:HOH688 4.9 38.4 1.0 CE1 A:TYR4 5.0 13.1 1.0

Bromine binding site 4 out of 6 in the E81Q Mutant of Mtnas in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of E81Q Mutant of Mtnas in Complex with A Reaction Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:25.9 occ:1.00 O A:HOH662 3.2 34.8 1.0 O A:HOH451 3.3 24.4 1.0 O A:HOH318 3.4 34.9 1.0 CA A:TYR22 3.6 15.1 1.0 C A:TYR22 3.7 15.9 1.0 CD2 A:PHE24 3.7 11.3 1.0 N A:TYR22 3.8 14.1 1.0 N A:PHE24 3.8 15.4 1.0 N A:HIS23 3.8 16.1 1.0 CB A:PHE24 4.1 14.4 1.0 CD A:LYS71 4.1 14.7 1.0 OD1 A:ASN75 4.1 15.0 1.0 O A:TYR22 4.2 15.9 1.0 CG A:PHE24 4.4 12.6 1.0 CA A:PHE24 4.5 15.7 1.0 CB A:LYS71 4.5 9.7 1.0 CG A:LYS71 4.6 12.1 1.0 CA A:HIS23 4.6 16.3 1.0 C A:HIS23 4.7 16.3 1.0 O A:HOH892 4.7 37.9 1.0 CE2 A:PHE24 4.7 12.1 1.0 O A:HOH683 4.9 44.6 1.0 CG A:ASN75 4.9 12.4 1.0 CE A:LYS71 4.9 18.5 1.0 C A:ASN21 5.0 14.1 1.0 CB A:TYR22 5.0 15.2 1.0

Bromine binding site 5 out of 6 in the E81Q Mutant of Mtnas in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of E81Q Mutant of Mtnas in Complex with A Reaction Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ B:Br298 b:16.0 occ:1.00 O B:HOH308 3.0 7.3 1.0 O B:HOH325 3.2 9.1 1.0 OG1 B:THR137 3.3 9.0 1.0 N B:THR137 3.4 7.7 1.0 N2 B:3O31 3.5 15.9 1.0 O B:HOH394 3.6 19.2 1.0 N B:LEU136 3.7 8.4 1.0 CB B:THR137 3.8 8.3 1.0 O B:HOH961 3.8 26.2 1.0 C4 B:3O31 3.8 12.8 1.0 OXT B:3O31 3.9 16.8 1.0 O B:LEU134 3.9 8.9 1.0 CE1 B:TYR107 3.9 8.5 1.0 CZ B:PHE128 4.0 8.5 1.0 C5 B:3O31 4.1 15.0 1.0 CE2 B:PHE128 4.1 8.1 1.0 O B:GLY131 4.1 12.2 1.0 CA B:THR137 4.2 8.0 1.0 C B:PRO135 4.3 9.2 1.0 CA B:LEU136 4.4 9.4 1.0 C B:LEU136 4.4 8.5 1.0 OH B:TYR107 4.4 12.3 1.0 CB B:LEU136 4.4 10.3 1.0 CA B:PRO135 4.4 8.7 1.0 CZ B:TYR107 4.7 9.6 1.0 NH1 B:ARG221 4.7 10.6 1.0 CD1 B:TYR107 4.8 8.4 1.0 CE1 B:PHE128 4.9 8.3 1.0 O3 B:3O31 4.9 11.1 1.0 C B:LEU134 4.9 9.3 1.0 C B:GLY131 4.9 11.2 1.0

Bromine binding site 6 out of 6 in the E81Q Mutant of Mtnas in Complex with A Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of E81Q Mutant of Mtnas in Complex with A Reaction Intermediate within 5.0Å range: probe atom residue distance (Å) B Occ B:Br299 b:20.5 occ:1.00 C B:SER93 3.4 13.5 1.0 CA B:SER93 3.4 14.9 1.0 N B:GLU96 3.5 11.9 1.0 CB B:SER93 3.5 15.6 1.0 N B:TRP95 3.5 11.3 1.0 O B:SER93 3.7 13.1 1.0 N B:PRO94 3.8 13.0 1.0 CB B:TRP95 3.9 12.7 1.0 CA B:TRP95 4.0 12.1 1.0 CB B:GLU96 4.1 13.1 1.0 CD B:PRO94 4.1 12.4 1.0 C B:TRP95 4.2 12.1 1.0 OG B:SER93 4.3 20.3 1.0 CA B:GLU96 4.4 12.4 1.0 C B:PRO94 4.5 11.8 1.0 CA B:PRO94 4.7 12.1 1.0 N B:SER93 4.9 15.9 1.0 O B:HOH417 4.9 29.3 1.0 CG B:TRP95 4.9 13.8 1.0 CG B:PRO94 5.0 13.2 1.0 OE1 B:GLU96 5.0 26.9 1.0

C.Dreyfus, M.Larrouy, F.Cavelier, J.Martinez, D.Pignol, P.Arnoux. The Crystallographic Structure of Thermonicotianamine Synthase with A Synthetic Reaction Intermediate Highlights the Sequential Processing Mechanism. Chem.Commun.(Camb.) V. 47 5825 2011.
ISSN: ISSN 1359-7345
PubMed: 21487608
DOI: 10.1039/C1CC10565E