Bromine in PDB 5t7a: Crystal Structure of Br Derivative BHCBM56

The structure of Crystal Structure of Br Derivative BHCBM56, PDB code: 5t7a was solved by B.Pluvinage, A.B.Boraston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.73 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	76.271, 54.258, 57.820, 90.00, 130.86, 90.00
R / Rfree (%)	14.6 / 17.7

The binding sites of Bromine atom in the Crystal Structure of Br Derivative BHCBM56 (pdb code 5t7a). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the Crystal Structure of Br Derivative BHCBM56, PDB code: 5t7a:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in the Crystal Structure of Br Derivative BHCBM56


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 Br Derivative BHCBM56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1105 b:29.9 occ:1.00 N A:ARG977 3.3 11.0 1.0 O A:HOH1221 3.4 21.5 1.0 CA A:TYR976 3.8 10.8 1.0 C A:TYR976 4.1 11.3 1.0 CB A:ARG977 4.1 11.0 1.0 CB A:TYR976 4.2 11.5 1.0 O A:ARG977 4.2 11.9 1.0 CD1 A:TYR976 4.3 11.2 1.0 CA A:ARG977 4.3 11.3 1.0 O A:ASN975 4.6 13.9 1.0 CG A:TYR976 4.7 11.5 1.0 C A:ARG977 4.7 11.4 1.0 O A:HOH1222 4.9 27.6 1.0

Bromine binding site 2 out of 7 in the Crystal Structure of Br Derivative BHCBM56


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 Br Derivative BHCBM56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1106 b:44.1 occ:1.00 N A:GLU958 3.1 12.9 1.0 O A:HOH1334 3.1 28.1 1.0 CB A:GLU958 3.7 17.4 1.0 CA A:THR957 3.8 10.5 1.0 C A:THR957 3.9 10.8 1.0 CA A:GLU958 4.0 14.5 1.0 CG2 A:THR957 4.0 11.7 1.0 O A:HOH1278 4.4 24.6 1.0 O B:HOH1338 4.5 28.6 1.0 CB A:THR957 4.5 11.1 1.0 O A:THR956 4.6 13.1 1.0 OE1 A:GLU958 4.8 31.5 1.0 N A:THR957 5.0 9.7 1.0 OG1 A:THR957 5.0 12.2 1.0

Bromine binding site 3 out of 7 in the Crystal Structure of Br Derivative BHCBM56


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 Br Derivative BHCBM56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1107 b:41.0 occ:1.00 O B:HOH1350 3.1 17.9 1.0 OG1 A:THR933 3.3 11.3 1.0 CG2 A:THR933 3.4 9.5 1.0 O A:SER931 3.6 12.6 1.0 O B:HOH1209 3.6 22.7 1.0 O A:HOH1245 3.8 28.2 1.0 C A:SER931 3.9 11.0 1.0 CB A:THR933 3.9 9.0 1.0 N A:THR933 4.0 7.9 1.0 C A:HIS932 4.2 9.1 1.0 CA A:HIS932 4.2 9.3 1.0 O A:HOH1286 4.2 18.0 1.0 CB A:SER931 4.2 10.6 1.0 N A:HIS932 4.2 9.3 1.0 CB B:VAL968 4.3 10.0 1.0 CG1 B:VAL968 4.4 11.9 1.0 O B:HOH1290 4.5 22.1 1.0 CA A:THR933 4.6 9.0 1.0 O B:HOH1289 4.7 28.0 1.0 CA A:SER931 4.7 10.8 1.0 CG2 B:VAL968 4.7 10.2 1.0 O B:HOH1217 4.8 8.5 1.0 O A:HIS932 4.9 8.3 1.0 O B:HOH1312 5.0 32.2 1.0

Bromine binding site 4 out of 7 in the Crystal Structure of Br Derivative BHCBM56


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 Br Derivative BHCBM56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1108 b:38.8 occ:1.00 O A:HOH1283 2.9 33.2 1.0 N A:TRP1015 3.2 9.8 1.0 O A:HOH1321 3.2 38.0 1.0 CD1 A:TRP1015 3.8 14.0 1.0 CB A:GLU1014 3.8 10.6 1.0 CB A:TRP1015 3.8 12.0 1.0 CA A:GLU1014 3.9 9.6 1.0 CA A:TRP1015 4.0 10.1 1.0 C A:GLU1014 4.1 10.2 1.0 CG A:TRP1015 4.2 12.4 1.0 O A:TRP1015 4.2 13.4 1.0 O A:HOH1323 4.5 30.2 1.0 C A:TRP1015 4.6 11.6 1.0 O A:HOH1256 4.7 16.6 1.0 CG A:GLU1014 4.8 12.1 1.0

Bromine binding site 5 out of 7 in the Crystal Structure of Br Derivative BHCBM56


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 Br Derivative BHCBM56 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1104 b:29.9 occ:1.00 O B:SER1019 2.5 12.7 1.0 O B:HOH1264 3.1 23.6 1.0 O B:HOH1300 3.2 18.1 1.0 CE1 B:TYR1018 3.5 12.3 1.0 C B:SER1019 3.7 13.7 1.0 OD1 B:ASP930 3.9 34.3 1.0 O B:HOH1293 4.0 28.2 1.0 O B:HOH1202 4.1 30.4 1.0 CD1 B:TYR1018 4.1 12.3 1.0 CZ B:TYR1018 4.1 13.0 1.0 OH B:TYR1018 4.3 14.0 1.0 O B:HOH1296 4.4 32.2 1.0 N B:SER1019 4.4 13.1 1.0 CA B:SER1019 4.5 14.0 1.0 C B:ARG1020 4.6 17.2 1.0 O B:ARG1020 4.6 18.8 1.0 CB B:SER1019 4.7 15.3 1.0 N B:ARG1020 4.7 12.8 1.0 CA B:ARG1020 4.8 14.5 1.0 CG B:ASP930 4.9 28.1 1.0

Bromine binding site 6 out of 7 in the Crystal Structure of Br Derivative BHCBM56


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 Br Derivative BHCBM56 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1105 b:55.4 occ:1.00 O B:HOH1301 3.0 28.6 1.0 N B:GLY943 3.3 14.3 1.0 N B:ILE944 3.3 16.0 1.0 C B:ARG942 3.8 14.4 1.0 CB B:ILE944 3.9 15.9 1.0 CG1 B:ILE944 3.9 17.9 1.0 CA B:ARG942 3.9 13.8 1.0 CD1 B:ILE944 3.9 19.0 1.0 CA B:GLY943 4.0 14.8 1.0 CA B:ILE944 4.2 15.9 1.0 C B:GLY943 4.2 14.4 1.0 CB B:ARG942 4.5 14.1 1.0 O B:ARG942 4.6 12.6 1.0 O B:ILE944 4.8 19.9 1.0 O B:HOH1310 4.8 37.0 1.0

Bromine binding site 7 out of 7 in the Crystal Structure of Br Derivative BHCBM56


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 Br Derivative BHCBM56 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1106 b:72.7 occ:1.00 O B:HOH1284 2.9 29.9 1.0 O B:HOH1300 3.0 18.1 1.0 OG B:SER1019 3.2 17.9 1.0 N B:SER1019 3.8 13.1 1.0 CB B:SER1019 3.8 15.3 1.0 O B:THR1017 4.1 12.4 1.0 CG2 B:THR1017 4.1 16.6 1.0 CA B:SER1019 4.4 14.0 1.0 C B:TYR1018 4.4 12.6 1.0 C B:THR1017 4.5 13.0 1.0 CA B:TYR1018 4.5 11.5 1.0 CB B:THR1017 4.6 15.9 1.0 N B:TYR1018 4.7 11.8 1.0 O B:HOH1252 5.0 35.9 1.0

A.Hettle, A.Fillo, K.Abe, P.Massel, B.Pluvinage, D.N.Langelaan, S.P.Smith, A.B.Boraston. Properties of A Family 56 Carbohydrate-Binding Module and Its Role in the Recognition and Hydrolysis of Beta-1,3-Glucan. J. Biol. Chem. V. 292 16955 2017.
ISSN: ESSN 1083-351X
PubMed: 28827308
DOI: 10.1074/JBC.M117.806711