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Bromine in PDB 4pnu: E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid

Enzymatic activity of E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid

All present enzymatic activity of E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid:
2.7.7.7;

Protein crystallography data

The structure of E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid, PDB code: 4pnu was solved by Z.Yin, A.J.Oakley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.27 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 79.895, 67.193, 81.016, 90.00, 114.54, 90.00
R / Rfree (%) 18.2 / 23.1

Other elements in 4pnu:

The structure of E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Calcium (Ca) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid (pdb code 4pnu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid, PDB code: 4pnu:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 4pnu

Go back to Bromine Binding Sites List in 4pnu
Bromine binding site 1 out of 2 in the E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br405

b:20.3
occ:1.00
 BR A:2VD405 0.0 20.3 1.0
CAA A:2VD405 1.9 18.4 1.0
CAB A:2VD405 2.8 18.3 1.0
CAF A:2VD405 2.9 18.4 1.0
CG1 A:VAL247 3.5 21.4 1.0
O A:VAL360 3.5 12.5 1.0
CA A:ARG176 3.6 12.3 1.0
C A:ARG176 3.7 11.7 1.0
N A:LEU177 3.7 11.2 1.0
O A:HIS175 3.7 13.7 1.0
N A:ARG176 3.9 12.7 1.0
C A:HIS175 3.9 14.3 1.0
CG1 A:VAL360 4.0 12.9 1.0
CB A:LEU177 4.0 10.6 1.0
C A:VAL360 4.0 12.6 1.0
CAC A:2VD405 4.1 18.7 1.0
CB A:VAL360 4.1 12.9 1.0
CAE A:2VD405 4.2 18.6 1.0
O A:ARG176 4.4 11.6 1.0
N A:MET362 4.4 14.9 1.0
CA A:LEU177 4.5 10.6 1.0
N A:VAL361 4.5 12.4 1.0
CAD A:2VD405 4.6 19.0 1.0
CA A:VAL361 4.7 12.8 1.0
CA A:VAL360 4.7 12.5 1.0
C A:VAL361 4.8 13.8 1.0
OG1 A:THR172 4.8 10.8 1.0
CA A:HIS175 4.9 15.5 1.0
CB A:ARG176 4.9 12.2 1.0
CB A:MET362 4.9 18.0 0.5
CB A:VAL247 5.0 22.0 1.0

Bromine binding site 2 out of 2 in 4pnu

Go back to Bromine Binding Sites List in 4pnu
Bromine binding site 2 out of 2 in the E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((R)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br404

b:34.5
occ:1.00
 BR B:2VD404 0.0 34.5 1.0
CAA B:2VD404 1.9 39.2 1.0
CAB B:2VD404 2.8 39.1 1.0
CAF B:2VD404 2.9 40.2 1.0
C B:ARG176 3.6 13.9 1.0
CB B:LEU177 3.6 13.8 1.0
CA B:ARG176 3.7 14.7 1.0
N B:LEU177 3.7 13.3 1.0
O B:HIS175 3.7 18.6 1.0
CE B:MET362 3.9 19.2 1.0
C B:HIS175 3.9 17.9 1.0
N B:ARG176 3.9 15.9 1.0
O B:ARG176 4.1 13.1 1.0
CG2 B:VAL247 4.1 25.7 1.0
CAC B:2VD404 4.1 42.7 1.0
CAE B:2VD404 4.2 43.5 1.0
OG1 B:THR172 4.2 16.8 1.0
CA B:LEU177 4.3 12.9 1.0
CG1 B:VAL247 4.3 26.6 1.0
O B:VAL360 4.4 12.0 1.0
CB B:VAL247 4.4 26.3 1.0
CAD B:2VD404 4.6 43.6 1.0
CG1 B:VAL360 4.8 12.8 1.0
CD1 B:LEU177 4.8 14.7 1.0
CA B:HIS175 4.8 19.4 1.0
CB B:VAL360 4.8 12.5 1.0
CG B:LEU177 4.9 14.3 1.0
N B:HIS175 4.9 19.4 1.0
SD B:MET362 5.0 20.0 1.0

Reference:

Z.Yin, A.J.Oakley. Reaching Beyond the Anchor Site: Inhibitor Design Mimicking the Mechanism of Linear Motif Recognition By the E. Coli Sliding Clamp To Be Published.
Page generated: Wed Jul 10 22:17:12 2024

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