Bromine in PDB 4aje: Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid

All present enzymatic activity of Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid:
1.1.1.27;

The structure of Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid, PDB code: 4aje was solved by J.A.Tucker, C.Brassington, G.Hassall, M.Vogtherr, R.Ward, J.Tart, G.Davies, S.Pearson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.99 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.298, 82.510, 129.113, 90.00, 96.19, 90.00
R / Rfree (%)	20.2 / 27.2

The binding sites of Bromine atom in the Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid (pdb code 4aje). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid, PDB code: 4aje:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1332 b:47.6 occ:0.70 BR1 A:2B41332 0.0 47.6 0.7 C3 A:2B41332 1.9 40.7 0.7 C2 A:2B41332 2.8 38.4 0.7 C4 A:2B41332 2.8 41.7 0.7 O A:HOH2084 3.1 22.9 1.0 O A:THR94 3.3 26.4 1.0 CG1 A:VAL30 3.6 27.2 1.0 O A:HOH2081 3.8 42.0 1.0 CA A:SER136 3.9 21.7 1.0 C1 A:2B41332 4.1 38.3 0.7 CG2 A:VAL30 4.1 24.3 1.0 C5 A:2B41332 4.1 40.0 0.7 C A:THR94 4.3 24.0 1.0 O A:HOH2090 4.3 29.7 1.0 O A:VAL135 4.3 23.6 1.0 N A:SER136 4.3 21.4 1.0 CA A:THR94 4.5 23.3 1.0 CB A:VAL30 4.5 25.1 1.0 C A:VAL135 4.6 21.2 1.0 O7 A:MLI1333 4.6 21.5 0.3 CB A:THR94 4.6 23.4 1.0 C6 A:2B41332 4.6 38.4 0.7 OG A:SER136 4.6 21.1 1.0 CB A:SER136 4.7 22.4 1.0 N A:ASN137 4.7 23.1 1.0 C A:SER136 4.8 23.3 1.0 CG1 A:VAL135 4.8 17.6 1.0 ND2 A:ASN137 4.9 23.5 1.0

Bromine binding site 2 out of 4 in the Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1333 b:28.6 occ:1.00 BR1 B:2B41333 0.0 28.6 1.0 C3 B:2B41333 1.9 26.9 1.0 C4 B:2B41333 2.8 25.1 1.0 C2 B:2B41333 2.9 25.1 1.0 O B:THR94 3.2 20.0 1.0 O B:HOH2067 3.5 30.4 1.0 O B:HOH2063 3.6 24.2 1.0 CG1 B:VAL30 3.6 16.7 1.0 CA B:SER136 3.8 22.1 1.0 CB B:SER136 4.0 24.5 1.0 CG B:ARG98 4.1 29.0 1.0 C5 B:2B41333 4.1 24.3 1.0 C B:THR94 4.1 19.7 1.0 C1 B:2B41333 4.2 25.0 1.0 CD B:ARG98 4.2 30.5 1.0 N B:SER136 4.3 20.3 1.0 O B:HOH2072 4.3 33.5 1.0 CA B:THR94 4.3 18.2 1.0 CB B:THR94 4.4 17.4 1.0 CB B:VAL30 4.5 16.5 1.0 C6 B:2B41333 4.6 24.4 1.0 CG2 B:VAL30 4.6 16.0 1.0 O B:VAL135 4.7 19.8 1.0 C B:VAL135 4.7 19.8 1.0 OG B:SER136 4.7 26.8 1.0 N B:ASN137 4.9 22.2 1.0 C B:SER136 4.9 22.9 1.0 CG1 B:VAL135 4.9 17.2 1.0

Bromine binding site 3 out of 4 in the Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1333 b:40.2 occ:1.00 BR1 C:2B41333 0.0 40.2 1.0 C3 C:2B41333 1.9 32.9 1.0 C4 C:2B41333 2.8 32.6 1.0 C2 C:2B41333 2.8 32.4 1.0 O C:THR94 3.1 24.3 1.0 O C:HOH2070 3.4 21.6 1.0 CG1 C:VAL30 3.6 24.3 1.0 CA C:SER136 3.9 25.6 1.0 O C:HOH2067 3.9 31.5 1.0 C C:THR94 4.0 22.6 1.0 C5 C:2B41333 4.1 32.4 1.0 C1 C:2B41333 4.1 33.5 1.0 N C:SER136 4.2 24.6 1.0 CA C:THR94 4.2 21.2 1.0 CG C:ARG98 4.2 37.1 1.0 O C:HOH2078 4.2 24.4 1.0 CB C:THR94 4.3 19.8 1.0 CB C:VAL30 4.4 23.4 1.0 CD C:ARG98 4.4 37.5 1.0 CG2 C:VAL30 4.4 22.3 1.0 OG C:SER136 4.5 26.9 1.0 C C:VAL135 4.5 24.1 1.0 O C:VAL135 4.6 25.7 1.0 CB C:SER136 4.6 25.6 1.0 C6 C:2B41333 4.6 31.7 1.0 CG1 C:VAL135 4.7 19.5 1.0 N C:ASN137 4.9 24.7 1.0 C C:SER136 4.9 26.0 1.0

Bromine binding site 4 out of 4 in the Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Rat Ldha in Complex with 2-(4-Bromophenoxy)Propanedioic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1333 b:49.0 occ:1.00 BR1 D:2B41333 0.0 49.0 1.0 C3 D:2B41333 1.9 44.0 1.0 C2 D:2B41333 2.8 40.6 1.0 C4 D:2B41333 2.9 42.1 1.0 O D:HOH2042 3.0 28.1 1.0 O D:THR94 3.2 26.8 1.0 CG1 D:VAL30 3.4 30.6 1.0 CA D:SER136 3.9 30.2 1.0 C1 D:2B41333 4.1 42.0 1.0 CG2 D:VAL30 4.1 27.4 1.0 C D:THR94 4.1 27.2 1.0 C5 D:2B41333 4.2 39.9 1.0 CB D:VAL30 4.2 26.1 1.0 N D:SER136 4.3 28.4 1.0 O D:HOH2061 4.3 33.1 1.0 CA D:THR94 4.4 25.9 1.0 O D:VAL135 4.5 29.4 1.0 CB D:THR94 4.5 25.5 1.0 CB D:SER136 4.5 31.1 1.0 C D:VAL135 4.6 27.9 1.0 C6 D:2B41333 4.6 39.5 1.0 OG D:SER136 4.8 31.8 1.0 N D:ASN137 4.9 31.8 1.0 C D:SER136 4.9 30.5 1.0 CG1 D:VAL135 4.9 24.8 1.0

R.Ward, C.Brassington, A.L.Breeze, A.Caputo, S.Critchlow, G.Davies, L.Goodwin, G.Hassall, R.Greenwood, G.Holdgate, M.Mrosek, R.A.Norman, S.Pearson, J.Tart, J.A.Tucker, M.Vogtherr, D.Whittaker, J.Wingfield, J.Winter, K.Hudson. The Design and Synthesis of Novel Lactate Dehydrogenase A Inhibitors By Fragment-Based Lead Generation J.Med.Chem. V. 55 3285 2012.
ISSN: ISSN 0022-2623
PubMed: 22417091
DOI: 10.1021/JM201734R