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Bromine in PDB 4ajh: Rat Ldha in Complex with N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 2-(4-Bromophenoxy)Propanedioic Acid

Enzymatic activity of Rat Ldha in Complex with N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 2-(4-Bromophenoxy)Propanedioic Acid

All present enzymatic activity of Rat Ldha in Complex with N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 2-(4-Bromophenoxy)Propanedioic Acid:
1.1.1.27;

Protein crystallography data

The structure of Rat Ldha in Complex with N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 2-(4-Bromophenoxy)Propanedioic Acid, PDB code: 4ajh was solved by J.A.Tucker, C.Brassington, G.Hassall, M.Watson, R.Ward, J.Tart, G.Davies, R.Greenwood, S.Pearson, J.Debreczeni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 64.10 / 1.93
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.055, 81.656, 128.941, 90.00, 96.11, 90.00
R / Rfree (%) 15.2 / 18.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Rat Ldha in Complex with N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 2-(4-Bromophenoxy)Propanedioic Acid (pdb code 4ajh). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Rat Ldha in Complex with N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 2-(4-Bromophenoxy)Propanedioic Acid, PDB code: 4ajh:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 4ajh

Go back to Bromine Binding Sites List in 4ajh
Bromine binding site 1 out of 2 in the Rat Ldha in Complex with N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 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 N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 2-(4-Bromophenoxy)Propanedioic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1334

b:37.6
occ:1.00
BR1 B:2B41334 0.0 37.6 1.0
C3 B:2B41334 1.9 34.4 1.0
C4 B:2B41334 2.8 31.3 1.0
C2 B:2B41334 2.8 34.1 1.0
O B:THR94 3.1 18.1 1.0
N19 B:88S1333 3.3 25.8 1.0
O B:HOH2101 3.4 14.7 1.0
CA B:SER136 3.9 13.6 1.0
C B:THR94 4.0 18.8 1.0
C5 B:2B41334 4.1 32.4 1.0
C1 B:2B41334 4.1 34.0 1.0
O B:HOH2105 4.3 18.7 1.0
CA B:THR94 4.3 14.0 1.0
N B:SER136 4.3 14.6 1.0
C17 B:88S1333 4.4 29.0 1.0
CG B:ARG98 4.4 24.5 1.0
CB B:VAL30 4.5 19.3 1.0
CG2 B:VAL30 4.5 20.0 1.0
O B:VAL135 4.5 16.1 1.0
CB B:THR94 4.5 16.9 1.0
C B:VAL135 4.6 17.0 1.0
CB B:SER136 4.6 13.6 1.0
CG1 B:VAL30 4.6 18.9 1.0
OG B:SER136 4.6 13.8 1.0
C6 B:2B41334 4.7 30.4 1.0
O18 B:88S1333 4.7 22.9 1.0
N B:ASN137 4.8 14.6 1.0
C B:SER136 4.8 17.3 1.0
CD B:ARG98 4.9 44.3 1.0

Bromine binding site 2 out of 2 in 4ajh

Go back to Bromine Binding Sites List in 4ajh
Bromine binding site 2 out of 2 in the Rat Ldha in Complex with N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 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 N-(2-Methyl-1,3-Benzothiazol-6-Yl)-3-Ureido- Propanamide and 2-(4-Bromophenoxy)Propanedioic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1336

b:36.1
occ:0.50
BR1 C:2B41336 0.0 36.1 0.5
C3 C:2B41336 1.9 34.5 0.5
O C:HOH2134 2.4 7.1 0.5
C2 C:2B41336 2.8 32.8 0.5
C4 C:2B41336 2.8 33.8 0.5
O C:THR94 2.9 17.7 1.0
O C:HOH2095 3.1 22.3 1.0
N19 C:88S1335 3.3 26.1 1.0
CA C:SER136 3.8 14.7 1.0
C C:THR94 3.9 18.6 1.0
C5 C:2B41336 4.1 32.9 0.5
C1 C:2B41336 4.1 32.6 0.5
CA C:THR94 4.2 14.5 1.0
O C:HOH2104 4.3 23.6 1.0
N C:SER136 4.3 15.2 1.0
C17 C:88S1335 4.3 32.2 1.0
O C:VAL135 4.5 17.9 1.0
CB C:VAL30 4.5 21.2 1.0
CG2 C:VAL30 4.5 22.5 1.0
OG C:SER136 4.5 19.8 1.0
CB C:THR94 4.5 14.6 1.0
O18 C:88S1335 4.5 34.3 1.0
CG1 C:VAL30 4.6 20.2 1.0
CB C:SER136 4.6 15.8 1.0
C C:VAL135 4.6 18.2 1.0
C6 C:2B41336 4.7 32.3 0.5
N C:ASN137 4.7 14.6 1.0
C C:SER136 4.7 18.4 1.0

Reference:

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
Page generated: Sat Dec 12 02:18:05 2020

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