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Bromine in PDB 4pnw: E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((S)-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-((S)-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-((S)-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-((S)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid, PDB code: 4pnw 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) 28.01 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 79.815, 68.711, 83.055, 90.00, 115.72, 90.00
R / Rfree (%) 18.4 / 23.3

Other elements in 4pnw:

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

Chlorine (Cl) 1 atom
Calcium (Ca) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((S)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid (pdb code 4pnw). 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-((S)-1-Carboxy- 2-Phenylethylamino)-2-Oxoethyl)-2,3,4,9-Tetrahydro-1H-Carbazole-2- Carboxylic Acid, PDB code: 4pnw:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 4pnw

Go back to Bromine Binding Sites List in 4pnw
Bromine binding site 1 out of 2 in the E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((S)-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-((S)-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:Br401

b:22.8
occ:0.50
 BR A:2VM401 0.0 22.8 0.5
CAA A:2VM401 1.9 26.5 0.5
CAB A:2VM401 2.8 27.7 0.5
CAF A:2VM401 2.9 27.1 0.5
CG1 A:VAL247 3.5 33.0 1.0
O A:HIS175 3.6 23.0 1.0
CA A:ARG176 3.6 20.4 1.0
C A:ARG176 3.6 19.8 1.0
N A:LEU177 3.7 18.8 1.0
C A:HIS175 3.8 22.6 1.0
CB A:LEU177 3.8 18.2 1.0
N A:ARG176 3.9 21.0 1.0
O A:VAL360 4.0 19.9 1.0
CAC A:2VM401 4.1 29.3 0.5
CAE A:2VM401 4.1 28.3 0.5
O A:ARG176 4.2 19.0 1.0
CG1 A:VAL360 4.2 18.2 1.0
OG1 A:THR172 4.3 18.3 1.0
CG A:MET362 4.4 31.3 1.0
CA A:LEU177 4.4 18.5 1.0
CB A:VAL360 4.5 18.2 1.0
C A:VAL360 4.6 18.6 1.0
CAD A:2VM401 4.6 29.4 0.5
CA A:HIS175 4.7 23.9 1.0
N A:HIS175 4.8 25.6 1.0
CB A:VAL247 4.9 32.2 1.0
SD A:MET362 4.9 38.3 1.0

Bromine binding site 2 out of 2 in 4pnw

Go back to Bromine Binding Sites List in 4pnw
Bromine binding site 2 out of 2 in the E. Coli Sliding Clamp in Complex with (R)-6-Bromo-9-(2-((S)-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-((S)-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:Br402

b:30.4
occ:1.00
 BR B:2VM402 0.0 30.4 1.0
CAA B:2VM402 1.9 32.1 1.0
CAB B:2VM402 2.8 33.4 1.0
CAF B:2VM402 2.9 33.2 1.0
CA B:ARG176 3.5 17.4 1.0
C B:ARG176 3.6 17.1 1.0
O B:HIS175 3.7 19.7 1.0
N B:ARG176 3.7 18.6 1.0
C B:HIS175 3.7 20.0 1.0
O B:VAL360 3.7 18.6 1.0
N B:LEU177 3.7 15.9 1.0
CB B:LEU177 3.8 15.6 1.0
CG1 B:VAL360 3.9 18.2 1.0
CAC B:2VM402 4.1 36.4 1.0
CAE B:2VM402 4.2 35.4 1.0
CB B:VAL360 4.2 18.0 1.0
O B:ARG176 4.2 16.6 1.0
CG B:MET362 4.2 32.0 1.0
C B:VAL360 4.3 18.6 1.0
CG2 B:VAL247 4.3 30.1 1.0
CA B:LEU177 4.4 15.5 1.0
OG1 B:THR172 4.6 19.1 1.0
CA B:HIS175 4.6 21.7 1.0
CB B:VAL247 4.6 30.3 1.0
CAD B:2VM402 4.7 37.1 1.0
N B:HIS175 4.8 21.5 1.0
N B:MET362 4.8 23.6 1.0
N B:VAL361 4.9 19.2 1.0
SD B:MET362 4.9 36.9 1.0
CA B:VAL360 4.9 18.3 1.0
CB B:ARG176 5.0 17.3 1.0
C B:GLY174 5.0 22.0 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 22:17:21 2024

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