Atomistry » Chlorine » PDB 4msh-4myq » 4mwd
Atomistry »
  Chlorine »
    PDB 4msh-4myq »
      4mwd »

Chlorine in PDB 4mwd: Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp

Enzymatic activity of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp

All present enzymatic activity of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp:
6.1.1.10;

Protein crystallography data

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp, PDB code: 4mwd was solved by C.Y.Koh, J.E.Kim, A.B.Wetzel, W.J.De Van Der Schueren, S.Shibata, J.Liu, Z.Zhang, E.Fan, C.L.M.J.Verlinde, W.G.J.Hol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 88.267, 105.880, 206.676, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.1

Other elements in 4mwd:

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp also contains other interesting chemical elements:

Arsenic (As) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp (pdb code 4mwd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp, PDB code: 4mwd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4mwd

Go back to Chlorine Binding Sites List in 4mwd
Chlorine binding site 1 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl808

b:38.9
occ:1.00
 CLB B:43E808 0.0 38.9 1.0
CAS B:43E808 1.8 34.1 1.0
CAG B:43E808 2.7 34.3 1.0
CAH B:43E808 2.7 32.8 1.0
OH B:TYR481 3.5 25.7 1.0
N B:ILE248 3.5 25.3 1.0
NE2 B:HIS523 3.6 27.4 1.0
CE1 B:HIS523 3.7 27.3 1.0
CG1 B:ILE248 3.8 25.4 1.0
CA B:PRO247 3.9 25.0 1.0
CAT B:43E808 4.0 33.2 1.0
CAU B:43E808 4.0 32.2 1.0
CB B:PRO247 4.0 25.7 1.0
CZ B:TYR481 4.2 25.0 1.0
C B:PRO247 4.2 25.1 1.0
O B:ILE248 4.3 25.1 1.0
ND2 B:ASN480 4.4 24.1 1.0
O B:ALA477 4.5 25.5 1.0
CAI B:43E808 4.5 32.4 1.0
CA B:ILE248 4.6 25.4 1.0
CD2 B:LEU478 4.6 26.1 1.0
CE2 B:TYR481 4.7 24.9 1.0
CB B:ALA477 4.7 25.4 1.0
CB B:ILE248 4.7 25.3 1.0
C B:ALA477 4.8 24.9 1.0
CD1 B:ILE248 4.8 25.6 1.0
CD1 B:ILE519 4.9 27.6 1.0
C B:ILE248 4.9 25.6 1.0
ND1 B:HIS523 4.9 26.8 1.0
CD2 B:HIS523 5.0 25.9 1.0

Chlorine binding site 2 out of 2 in 4mwd

Go back to Chlorine Binding Sites List in 4mwd
Chlorine binding site 2 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with Inhibitor 1-{3-[(3,5-Dichlorobenzyl)Amino]Propyl}-3-Thiophen-3-Ylurea (Chem 1433) and Atp Analog Amppcp within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl808

b:38.4
occ:1.00
 CLC B:43E808 0.0 38.4 1.0
CAT B:43E808 1.7 33.2 1.0
CAI B:43E808 2.7 32.4 1.0
CAG B:43E808 2.7 34.3 1.0
CE3 B:TRP474 3.4 25.1 1.0
CZ3 B:TRP474 3.5 25.8 1.0
CD2 B:PHE522 4.0 28.3 1.0
CAS B:43E808 4.0 34.1 1.0
CAU B:43E808 4.0 32.2 1.0
CG B:LEU478 4.0 25.6 1.0
CB B:PHE522 4.1 26.8 1.0
CG2 B:VAL473 4.2 25.3 1.0
CG B:PHE522 4.2 27.4 1.0
CD2 B:LEU478 4.2 26.1 1.0
CD1 B:LEU478 4.3 26.0 1.0
CAH B:43E808 4.5 32.8 1.0
CG1 B:VAL473 4.5 25.8 1.0
CB B:ALA477 4.5 25.4 1.0
CA B:TRP474 4.6 23.8 1.0
CD2 B:TRP474 4.6 25.1 1.0
O B:VAL473 4.6 23.6 1.0
CE2 B:PHE522 4.7 29.7 1.0
C B:VAL473 4.8 24.1 1.0
CH2 B:TRP474 4.8 26.2 1.0
N B:TRP474 4.9 24.2 1.0
CB B:VAL473 4.9 25.5 1.0

Reference:

C.Y.Koh, J.E.Kim, A.B.Wetzel, W.J.De Van Der Schueren, S.Shibata, R.M.Ranade, J.Liu, Z.Zhang, J.R.Gillespie, F.S.Buckner, C.L.Verlinde, E.Fan, W.G.Hol. Structures of Trypanosoma Brucei Methionyl-Trna Synthetase with Urea-Based Inhibitors Provide Guidance For Drug Design Against Sleeping Sickness. Plos Negl Trop Dis V. 8 E2775 2014.
ISSN: ISSN 1935-2727
PubMed: 24743796
DOI: 10.1371/JOURNAL.PNTD.0002775
Page generated: Fri Jul 11 19:20:46 2025

Last articles

Cl in 6HV0
Cl in 6HUP
Cl in 6HUV
Cl in 6HUX
Cl in 6HUU
Cl in 6HUQ
Cl in 6HUO
Cl in 6HUC
Cl in 6HUE
Cl in 6HU1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy