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Calcium in PDB 4n99: E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid

Enzymatic activity of E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid

All present enzymatic activity of E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid:
2.7.7.7;

Protein crystallography data

The structure of E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid, PDB code: 4n99 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) 40.95 / 2.30
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 41.010, 65.130, 73.240, 72.95, 85.06, 85.24
R / Rfree (%) 26.1 / 33.8

Other elements in 4n99:

The structure of E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid (pdb code 4n99). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid, PDB code: 4n99:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in 4n99

Go back to Calcium Binding Sites List in 4n99
Calcium binding site 1 out of 5 in the E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca407

b:31.2
occ:1.00
 N A:ALA58 3.3 19.6 1.0
CG2 A:VAL57 3.8 19.6 1.0
CB A:ALA58 3.9 19.6 1.0
CA A:VAL57 4.0 19.6 1.0
O A:HOH525 4.1 12.4 1.0
CA A:ALA58 4.1 19.7 1.0
C A:VAL57 4.2 19.6 1.0
CB A:VAL57 4.4 19.6 1.0
O A:ALA58 4.5 19.6 1.0
CD2 A:HIS9 4.7 22.9 1.0
C A:ALA58 4.8 19.7 1.0
CB A:HIS9 4.8 22.8 1.0
CG A:HIS9 4.8 22.8 1.0

Calcium binding site 2 out of 5 in 4n99

Go back to Calcium Binding Sites List in 4n99
Calcium binding site 2 out of 5 in the E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca409

b:58.4
occ:1.00
 OXT A:LEU366 3.2 23.1 1.0
OE2 A:GLU316 3.3 19.7 1.0
C A:LEU366 3.9 22.9 1.0
CD A:ARG282 4.0 21.1 1.0
CG A:ARG282 4.1 20.7 1.0
NH1 A:ARG365 4.2 25.2 1.0
N A:LEU366 4.2 22.8 1.0
CD A:GLU316 4.3 19.3 1.0
CA A:LEU366 4.5 22.9 1.0
NE A:ARG282 4.5 21.9 1.0
O A:LEU366 4.6 22.8 1.0
CB A:LEU366 4.7 23.0 1.0
OE1 A:GLU316 5.0 19.4 1.0

Calcium binding site 3 out of 5 in 4n99

Go back to Calcium Binding Sites List in 4n99
Calcium binding site 3 out of 5 in the E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca411

b:54.0
occ:1.00
 O A:HOH611 3.3 24.7 1.0
N A:ASP229 3.5 19.2 1.0
CA A:GLY228 3.8 19.3 1.0
OD2 A:ASP229 4.0 19.7 1.0
CE2 A:PHE230 4.1 19.2 1.0
C A:GLY228 4.1 19.3 1.0
CG A:ASP229 4.3 19.5 1.0
CB A:ASP229 4.3 19.2 1.0
CD2 A:PHE230 4.5 19.1 1.0
CA A:ASP229 4.5 19.1 1.0
O A:HOH544 4.9 17.0 1.0
CE A:LYS12 4.9 26.5 1.0
N A:GLY228 5.0 19.3 1.0
CZ A:PHE230 5.0 19.1 1.0

Calcium binding site 4 out of 5 in 4n99

Go back to Calcium Binding Sites List in 4n99
Calcium binding site 4 out of 5 in the E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca417

b:52.5
occ:1.00
 OE1 A:GLU314 3.0 18.7 1.0
CD A:GLU314 3.8 18.8 1.0
CB A:GLU314 3.9 19.0 1.0
CG A:GLU314 4.3 18.9 1.0
CD2 A:TYR284 4.4 20.7 1.0
OE2 A:GLU314 4.7 18.6 1.0
O A:VAL285 4.8 18.0 1.0
N A:MET315 4.9 19.3 1.0
CA A:GLU314 4.9 19.1 1.0
C A:GLU314 5.0 19.2 1.0

Calcium binding site 5 out of 5 in 4n99

Go back to Calcium Binding Sites List in 4n99
Calcium binding site 5 out of 5 in the E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of E. Coli Sliding Clamp in Complex with 6-Chloro-2,3,4,9-Tetrahydro-1H- Carbazole-7-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca417

b:43.8
occ:1.00
 OG B:SER107 3.3 15.0 1.0
OE2 B:GLU93 3.6 19.0 1.0
CD1 B:LEU98 3.9 17.3 1.0
C1 A:PEG414 3.9 59.0 1.0
CB B:LEU98 4.0 16.9 1.0
CB B:SER107 4.2 14.9 1.0
O1 B:PG4412 4.3 25.8 1.0
CG B:LEU98 4.6 17.2 1.0
CB B:ARG96 4.6 20.0 1.0
O2 A:PEG414 4.7 59.6 1.0
O1 A:PEG414 4.7 58.4 1.0
CD B:GLU93 4.7 18.9 1.0
CA B:LEU98 4.9 16.8 1.0
C2 A:PEG414 4.9 59.3 1.0
NH2 B:ARG105 4.9 14.2 1.0

Reference:

Z.Yin, L.R.Whittell, Y.Wang, S.Jergic, M.Liu, E.J.Harry, N.E.Dixon, J.L.Beck, M.J.Kelso, A.J.Oakley. Discovery of Lead Compounds Targeting the Bacterial Sliding Clamp Using A Fragment-Based Approach. J.Med.Chem. V. 57 2799 2014.
ISSN: ISSN 0022-2623
PubMed: 24592885
DOI: 10.1021/JM500122R
Page generated: Sun Jul 14 10:57:22 2024

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