Atomistry » Bromine » PDB 3wk9-4ajh » 4aje
Atomistry »
  Bromine »
    PDB 3wk9-4ajh »
      4aje »

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

Enzymatic activity of 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;

Protein crystallography data

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

Bromine Binding Sites:

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 4aje

Go back to Bromine Binding Sites List in 4aje
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 4aje

Go back to Bromine Binding Sites List in 4aje
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 4aje

Go back to Bromine Binding Sites List in 4aje
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 4aje

Go back to Bromine Binding Sites List in 4aje
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

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 02:18:04 2020

Last articles

Tb in 6TVY
Si in 6Y7O
Rh in 6WRM
Rh in 6WRL
Ni in 6Y8Z
Ni in 6Y8Y
Na in 6ZXZ
Na in 7ACG
Na in 6YLS
Na in 6Y8Z
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy