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Chlorine 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:

Bromine (Br) 2 atoms
Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4pnu

Go back to Chlorine Binding Sites List in 4pnu
Chlorine 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 Chlorine with other atoms in the Cl 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
B:Cl403

b:28.5
occ:1.00
 O B:HOH531 2.7 13.1 1.0
O B:LEU262 2.7 12.7 1.0
O B:HOH577 2.9 14.8 1.0
NH2 B:ARG269 3.0 11.8 1.0
N B:ALA266 3.5 12.0 1.0
C B:LEU262 3.6 14.1 1.0
O B:HOH540 3.6 14.7 1.0
CA B:LEU262 3.7 14.8 1.0
CD2 B:LEU262 3.8 17.2 1.0
CB B:ALA266 3.8 11.6 1.0
CA B:ALA266 3.9 11.5 1.0
CB B:GLN265 4.0 14.6 1.0
CZ B:ARG269 4.0 11.2 1.0
CB B:LEU262 4.1 15.9 1.0
C B:GLN265 4.2 12.4 1.0
NH1 B:ARG269 4.2 11.3 1.0
O B:HOH639 4.5 20.2 1.0
CA B:GLN265 4.6 13.6 1.0
CG B:LEU262 4.6 16.7 1.0
CD2 B:LEU306 4.7 21.9 1.0
O B:HOH773 4.8 28.1 1.0
N B:LEU263 4.8 13.8 1.0
CG B:LEU306 4.9 21.1 1.0
N B:GLN265 4.9 13.5 1.0
O B:HOH799 4.9 34.4 1.0
O B:GLN265 4.9 12.1 1.0
OE1 B:GLU304 5.0 11.5 1.0

Chlorine binding site 2 out of 2 in 4pnu

Go back to Chlorine Binding Sites List in 4pnu
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl405

b:38.7
occ:1.00
 OG1 B:THR293 2.9 11.3 1.0
O B:HOH512 2.9 7.7 1.0
ND2 B:ASN295 3.3 18.6 1.0
NH1 B:ARG282 3.3 35.9 1.0
CG B:ARG282 3.3 22.4 1.0
O B:THR293 3.4 10.4 1.0
C B:THR293 3.5 10.9 1.0
N B:ALA294 3.7 10.9 1.0
CB B:THR293 3.8 10.6 1.0
O B:HOH680 3.8 22.0 1.0
CB B:ARG282 3.8 18.5 1.0
CA B:ALA294 3.9 11.5 1.0
CZ B:ARG282 4.1 33.3 1.0
O B:HOH733 4.1 20.3 1.0
CG B:ASN295 4.1 16.8 1.0
N B:ARG282 4.2 13.7 1.0
C B:ALA294 4.2 12.3 1.0
N B:ASN295 4.2 13.2 1.0
CA B:THR293 4.3 10.6 1.0
CD B:ARG282 4.5 26.0 1.0
NE B:ARG282 4.5 29.9 1.0
O B:HOH675 4.5 28.9 1.0
OD1 B:ASN295 4.6 17.7 1.0
CA B:ARG282 4.7 15.3 1.0
NH2 B:ARG282 4.8 33.9 1.0
O B:ALA294 4.9 12.6 1.0
C B:VAL281 5.0 12.0 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: Fri Jul 26 00:06:43 2024

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