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Chlorine in PDB 5k0s: Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312

Enzymatic activity of Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312

All present enzymatic activity of Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312:
6.1.1.10;

Protein crystallography data

The structure of Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312, PDB code: 5k0s was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.93 / 2.45
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 45.270, 99.740, 104.630, 110.58, 87.63, 99.91
R / Rfree (%) 21 / 25.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312 (pdb code 5k0s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312, PDB code: 5k0s:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5k0s

Go back to Chlorine Binding Sites List in 5k0s
Chlorine binding site 1 out of 6 in the Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:50.4
occ:1.00
 CL1 A:0OU601 0.0 50.4 1.0
CAS A:0OU601 1.7 49.0 1.0
CAH A:0OU601 2.7 50.3 1.0
CAI A:0OU601 2.7 48.5 1.0
CE3 A:TRP230 3.7 33.0 1.0
CD2 A:PHE268 3.9 38.9 1.0
CAT A:0OU601 4.0 51.4 1.0
CAU A:0OU601 4.0 51.2 1.0
CB A:PHE268 4.0 37.8 1.0
CZ3 A:TRP230 4.0 31.0 1.0
CG2 A:VAL229 4.1 32.6 1.0
CG A:PHE268 4.2 40.0 1.0
CG A:LEU234 4.2 36.4 1.0
CB A:ALA233 4.2 28.7 1.0
O A:VAL229 4.3 31.8 1.0
CD2 A:LEU234 4.3 31.3 1.0
CA A:TRP230 4.4 34.9 1.0
CAJ A:0OU601 4.5 49.4 1.0
CG1 A:VAL229 4.5 31.4 1.0
C A:VAL229 4.6 35.4 1.0
CD1 A:LEU234 4.6 36.7 1.0
O A:TRP230 4.7 34.0 1.0
CE2 A:PHE268 4.7 38.5 1.0
N A:TRP230 4.8 35.2 1.0
CB A:VAL229 4.9 35.2 1.0
CD2 A:TRP230 4.9 33.4 1.0

Chlorine binding site 2 out of 6 in 5k0s

Go back to Chlorine Binding Sites List in 5k0s
Chlorine binding site 2 out of 6 in the Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:56.8
occ:1.00
 CL2 A:0OU601 0.0 56.8 1.0
CAT A:0OU601 1.8 51.4 1.0
CAH A:0OU601 2.7 50.3 1.0
CAJ A:0OU601 2.8 49.4 1.0
OH A:TYR237 3.5 31.7 1.0
CG1 A:ILE12 3.6 40.0 1.0
NE2 A:HIS269 3.6 37.3 1.0
N A:ILE12 3.7 40.0 1.0
CE1 A:HIS269 3.7 34.5 1.0
CB A:ALA11 3.9 36.3 1.0
CA A:ALA11 3.9 37.5 1.0
CAS A:0OU601 4.0 49.0 1.0
CAU A:0OU601 4.0 51.2 1.0
CZ A:TYR237 4.3 29.0 1.0
C A:ALA11 4.3 40.6 1.0
CD1 A:ILE12 4.3 43.3 1.0
O A:ILE12 4.4 41.3 1.0
ND2 A:ASN236 4.4 30.3 1.0
CAI A:0OU601 4.5 48.5 1.0
CB A:ALA233 4.6 28.7 1.0
CA A:ILE12 4.6 41.9 1.0
O A:ALA233 4.6 31.8 1.0
CB A:ILE12 4.7 41.7 1.0
CD1 A:ILE265 4.7 41.1 1.0
CD2 A:LEU234 4.7 31.3 1.0
CE2 A:TYR237 4.8 26.7 1.0
C A:ALA233 4.8 30.2 1.0
CD2 A:HIS269 4.9 36.8 1.0
ND1 A:HIS269 5.0 34.4 1.0

Chlorine binding site 3 out of 6 in 5k0s

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Chlorine binding site 3 out of 6 in the Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:63.4
occ:1.00
 CL1 B:0OU601 0.0 63.4 1.0
CAS B:0OU601 1.7 65.2 1.0
CAH B:0OU601 2.7 68.4 1.0
CAI B:0OU601 2.7 64.3 1.0
CE3 B:TRP230 3.8 23.1 1.0
CD2 B:PHE268 3.8 27.6 1.0
CB B:PHE268 3.9 30.8 1.0
CZ3 B:TRP230 4.0 23.6 1.0
CAT B:0OU601 4.0 71.2 1.0
CAU B:0OU601 4.0 66.4 1.0
CG B:PHE268 4.1 28.7 1.0
CB B:ALA233 4.2 23.1 1.0
CG2 B:VAL229 4.2 24.4 1.0
CG B:LEU234 4.2 28.6 1.0
CD2 B:LEU234 4.4 30.0 1.0
O B:VAL229 4.5 32.5 1.0
CAJ B:0OU601 4.5 68.5 1.0
CD1 B:LEU234 4.6 28.7 1.0
CA B:TRP230 4.6 26.5 1.0
CE2 B:PHE268 4.7 31.7 1.0
C B:VAL229 4.8 30.7 1.0
O B:TRP230 4.9 31.5 1.0
CG1 B:VAL229 5.0 24.8 1.0
CD2 B:TRP230 5.0 28.7 1.0

Chlorine binding site 4 out of 6 in 5k0s

Go back to Chlorine Binding Sites List in 5k0s
Chlorine binding site 4 out of 6 in the Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:74.0
occ:1.00
 CL2 B:0OU601 0.0 74.0 1.0
CAT B:0OU601 1.8 71.2 1.0
CAH B:0OU601 2.7 68.4 1.0
CAJ B:0OU601 2.8 68.5 1.0
OH B:TYR237 3.4 22.8 1.0
N B:ILE12 3.4 31.4 1.0
CB B:ALA11 3.5 26.0 1.0
CA B:ALA11 3.5 27.2 1.0
CG1 B:ILE12 3.6 37.4 1.0
CE1 B:HIS269 3.6 27.8 1.0
NE2 B:HIS269 3.6 28.4 1.0
C B:ALA11 3.9 30.1 1.0
CAS B:0OU601 4.0 65.2 1.0
CAU B:0OU601 4.0 66.4 1.0
CZ B:TYR237 4.2 25.0 1.0
O B:ILE12 4.3 35.5 1.0
CA B:ILE12 4.4 34.5 1.0
CD1 B:ILE12 4.4 39.2 1.0
CD1 B:ILE265 4.5 32.4 1.0
CAI B:0OU601 4.5 64.3 1.0
ND2 B:ASN236 4.5 24.3 1.0
CB B:ILE12 4.6 37.8 1.0
CE2 B:TYR237 4.8 24.4 1.0
N B:ALA11 4.8 29.7 1.0
C B:ILE12 4.9 36.7 1.0
CB B:ALA233 4.9 23.1 1.0
ND1 B:HIS269 4.9 25.8 1.0
CE1 B:TYR237 4.9 23.9 1.0
CD2 B:LEU234 5.0 30.0 1.0
O B:ALA233 5.0 31.1 1.0
CD2 B:HIS269 5.0 28.8 1.0

Chlorine binding site 5 out of 6 in 5k0s

Go back to Chlorine Binding Sites List in 5k0s
Chlorine binding site 5 out of 6 in the Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl601

b:70.0
occ:1.00
 CL1 C:0OU601 0.0 70.0 1.0
CAS C:0OU601 1.7 68.9 1.0
CAH C:0OU601 2.7 68.7 1.0
CAI C:0OU601 2.7 67.4 1.0
CB C:PHE268 3.8 31.3 1.0
CE3 C:TRP230 3.8 35.9 1.0
CD2 C:PHE268 3.8 30.5 1.0
CZ3 C:TRP230 3.9 34.7 1.0
CAT C:0OU601 4.0 69.7 1.0
CG C:PHE268 4.0 32.2 1.0
CAU C:0OU601 4.0 69.9 1.0
CG2 C:VAL229 4.2 48.9 1.0
CG C:LEU234 4.3 30.8 1.0
CD2 C:LEU234 4.4 25.9 1.0
CB C:ALA233 4.5 35.7 1.0
CAJ C:0OU601 4.5 70.6 1.0
O C:VAL229 4.6 45.2 1.0
CE2 C:PHE268 4.7 35.0 1.0
CD1 C:LEU234 4.8 32.4 1.0
CA C:TRP230 4.8 39.2 1.0
CG1 C:VAL229 4.8 44.3 1.0
C C:VAL229 4.9 43.4 1.0

Chlorine binding site 6 out of 6 in 5k0s

Go back to Chlorine Binding Sites List in 5k0s
Chlorine binding site 6 out of 6 in the Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Methionyl-Trna Synthetase Metrs From Brucella Melitensis in Complex with Inhibitor Chem 1312 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl601

b:68.8
occ:1.00
 CL2 C:0OU601 0.0 68.8 1.0
CAT C:0OU601 1.8 69.7 1.0
CAH C:0OU601 2.7 68.7 1.0
CAJ C:0OU601 2.8 70.6 1.0
OH C:TYR237 3.1 29.9 1.0
NE2 C:HIS269 3.3 43.9 1.0
CE1 C:HIS269 3.5 43.5 1.0
N C:ILE12 3.6 39.1 1.0
CA C:ALA11 3.7 38.0 1.0
CG1 C:ILE12 3.8 29.3 1.0
CZ C:TYR237 3.8 24.4 1.0
CB C:ALA11 3.8 35.5 1.0
CAS C:0OU601 4.0 68.9 1.0
CAU C:0OU601 4.0 69.9 1.0
ND2 C:ASN236 4.1 29.9 1.0
C C:ALA11 4.2 39.0 1.0
CE2 C:TYR237 4.4 24.4 1.0
CD1 C:ILE12 4.5 31.7 1.0
O C:ALA233 4.5 30.1 1.0
CAI C:0OU601 4.5 67.4 1.0
CE1 C:TYR237 4.6 24.7 1.0
CD2 C:LEU234 4.6 25.9 1.0
CA C:ILE12 4.6 37.0 1.0
O C:ILE12 4.7 41.5 1.0
CD2 C:HIS269 4.7 43.2 1.0
CB C:ALA233 4.7 35.7 1.0
CB C:ILE12 4.7 31.6 1.0
C C:ALA233 4.7 31.7 1.0
ND1 C:HIS269 4.8 44.3 1.0
N C:ALA11 5.0 40.3 1.0

Reference:

K.K.Ojo, R.M.Ranade, Z.Zhang, D.M.Dranow, J.B.Myers, R.Choi, S.Nakazawa Hewitt, T.E.Edwards, D.R.Davies, D.Lorimer, S.M.Boyle, L.K.Barrett, F.S.Buckner, E.Fan, W.C.Van Voorhis. Brucella Melitensis Methionyl-Trna-Synthetase (Metrs), A Potential Drug Target For Brucellosis. Plos One V. 11 60350 2016.
ISSN: ESSN 1932-6203
PubMed: 27500735
DOI: 10.1371/JOURNAL.PONE.0160350
Page generated: Fri Jul 26 10:22:04 2024

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