Bromine in PDB 4kah: Crystal Structure of Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole

The structure of Crystal Structure of Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole, PDB code: 4kah was solved by V.N.Malashkevich, R.Bhosle, R.Toro, B.Hillerich, A.Gizzi, S.Garforth, A.Kar, M.K.Chan, J.Lafluer, H.Patel, B.Matikainen, S.Chamala, S.Lim, A.Celikgil, G.Villegas, B.Evans, J.Love, A.Fiser, K.Khafizov, R.Seidel, J.B.Bonanno, S.C.Almo, New York Structural Genomics Researchconsortium (Nysgrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.48 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.006, 90.964, 92.182, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 20.1

The structure of Crystal Structure of Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole (pdb code 4kah). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole, PDB code: 4kah:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole


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 Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:53.5 occ:1.00 BR4 A:BYZ404 0.0 53.5 1.0 C4 A:BYZ404 2.0 47.4 1.0 C3 A:BYZ404 3.0 41.9 1.0 C5 A:BYZ404 3.0 40.0 1.0 CD1 A:ILE14 3.2 23.8 1.0 CG1 A:ILE14 3.6 19.3 1.0 CG1 B:ILE87 3.7 18.2 1.0 CD1 B:ILE87 3.8 20.6 1.0 CD2 A:LEU84 3.8 27.0 1.0 N2 A:BYZ404 4.1 50.0 1.0 N1 A:BYZ404 4.1 45.0 1.0 CD1 A:LEU84 4.1 26.4 1.0 CG A:GLU53 4.1 19.5 1.0 CG A:LEU84 4.4 21.5 1.0 C1 A:DMS402 4.7 24.9 1.0 CD A:GLU53 4.8 19.4 1.0 OH A:TYR45 4.8 17.8 1.0 OE1 A:GLU53 4.8 21.4 1.0 CB A:ILE14 4.9 16.8 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole


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 Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:41.8 occ:1.00 O A:HOH552 3.5 37.8 1.0 O B:HOH643 3.5 39.4 1.0 OE1 B:GLN83 3.7 19.9 1.0 N A:GLN83 3.8 18.0 1.0 OE1 A:GLN83 3.8 19.1 1.0 N B:GLN83 3.8 17.8 1.0 O A:HOH588 3.9 35.7 1.0 CG A:GLN83 3.9 17.6 1.0 CD B:GLN83 3.9 19.1 1.0 CG B:GLN83 3.9 17.9 1.0 CB A:ASP82 4.0 19.1 1.0 CD A:GLN83 4.0 18.5 1.0 CB B:ASP82 4.0 18.7 1.0 O B:HOH698 4.0 34.7 1.0 O A:HOH650 4.1 61.5 1.0 CB A:GLN83 4.2 16.7 1.0 CB B:GLN83 4.2 16.9 1.0 CA A:ASP82 4.4 18.8 1.0 CA B:ASP82 4.4 18.7 1.0 C A:ASP82 4.6 18.5 1.0 CA A:GLN83 4.6 18.2 1.0 C B:ASP82 4.6 18.1 1.0 CA B:GLN83 4.7 17.2 1.0 NE2 B:GLN83 4.7 22.4 1.0 NE2 A:GLN83 4.8 21.7 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole


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 Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:65.7 occ:1.00 BR4 B:BYZ501 0.0 65.7 1.0 C4 B:BYZ501 2.0 58.3 1.0 C3 B:BYZ501 3.0 43.4 1.0 C5 B:BYZ501 3.0 46.8 1.0 CD1 B:ILE14 3.2 20.3 1.0 CD1 A:ILE87 3.7 18.6 1.0 CG1 A:ILE87 3.7 18.2 1.0 CG1 B:ILE14 3.8 16.8 1.0 CD2 B:LEU84 3.9 23.7 1.0 CD1 B:LEU84 4.0 21.8 1.0 N2 B:BYZ501 4.1 55.2 1.0 N1 B:BYZ501 4.1 49.0 1.0 CG B:LEU84 4.4 20.5 1.0 CG B:GLU53 4.4 18.6 1.0 C1 B:DMS503 4.5 20.9 1.0 OH B:TYR45 4.8 17.1 1.0

V.N.Malashkevich, R.Bhosle, R.Toro, B.Hillerich, A.Gizzi, S.Garforth, A.Kar, M.K.Chan, J.Lafluer, H.Patel, B.Matikainen, S.Chamala, S.Lim, A.Celikgil, G.Villegas, B.Evans, J.Love, A.Fiser, K.Khafizov, R.Seidel, J.B.Bonanno, S.C.Almo. Crystal Structure of Probable Sugar Kinase Protein From Rhizobium Etli Cfn 42 Complexed with 4-Bromo-1H-Pyrazole To Be Published.