Arsenic in the structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex With Inhibitor Chem 1356 (pdb 3tun)

The binding sites of Arsenic atom in the structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex With Inhibitor Chem 1356 (pdb code 3tun). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom.
The 3tun structure was solved by C.Y.KOH, J.E.KIM, S.SHIBATA, E.FAN, C.L.M.J.VERLINDE, W.G.J.HOL, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
Resolution (A)30.0-2.5
Space groupP212121
a (A)88.058
b (A)105.956
c (A)206.672
alpha (°)90.00
beta (°)90.00
gamma (°)90.00
Rfactor (%)18.9
Rfree (%)23.2

Arsenic Binding Sites:

Arsenic binding site 1 out of 4 in 3tun


Arsenic binding site 1 out of 4 in 3tun
Click to enlarge
stereopicture of Arsenic binding site 1 out of 4 in 3tun
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 3tun. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: A: Pro255, A: Val260, A: Cas318, A: Asp564, A: Pro565, A: Val566, A: Hoh1009, A: Hoh1052,

conact list:


AtomAtomDistance (A)
AsO A:Pro2554.65
AsCB A:Pro2554.74
AsCG A:Pro2554.43
AsCG2 A:Val2604.86
AsO A:Cas3184.93
AsCB A:Cas3183.09
AsCE2 A:Cas3181.99
AsSG A:Cas3182.24
AsAS A:Cas3180.00
AsC A:Cas3184.79
AsCE1 A:Cas3181.99
AsCA A:Cas3183.91
AsOD1 A:Asp5644.86
AsCG A:Pro5654.48
AsCB A:Val5664.75
AsCG2 A:Val5663.61
AsO A:Hoh10093.72
AsO A:Hoh10524.78

interactive model:


Arsenic binding site 2 out of 4 in 3tun


Arsenic binding site 2 out of 4 in 3tun
Click to enlarge
stereopicture of Arsenic binding site 2 out of 4 in 3tun
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 3tun. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: A: Arg453, A: Asn458, A: Ala460, A: Ile461, A: Pro462, A: His469, A: Cas470,

conact list:


AtomAtomDistance (A)
AsCB A:Arg4534.29
AsCA A:Arg4534.83
AsO A:Asn4584.84
AsC A:Asn4584.82
AsOD1 A:Asn4584.95
AsCA A:Asn4584.73
AsO A:Ala4604.03
AsN A:Ala4604.76
AsC A:Ala4604.26
AsCB A:Ala4604.28
AsCA A:Ala4604.68
AsO A:Ile4614.29
AsN A:Ile4614.75
AsC A:Ile4614.21
AsN A:Pro4623.99
AsCB A:Pro4624.44
AsCD A:Pro4624.57
AsCG A:Pro4624.36
AsCA A:Pro4623.91
AsO A:His4694.01
AsC A:His4694.33
AsN A:Cas4704.17
AsCB A:Cas4703.10
AsCE2 A:Cas4701.99
AsSG A:Cas4702.21
AsAS A:Cas4700.00
AsCE1 A:Cas4702.00
AsCA A:Cas4703.76

interactive model:


Arsenic binding site 3 out of 4 in 3tun


Arsenic binding site 3 out of 4 in 3tun
Click to enlarge
stereopicture of Arsenic binding site 3 out of 4 in 3tun
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 3tun. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: B: Pro255, B: Val260, B: Cas318, B: Val566,

conact list:


AtomAtomDistance (A)
AsO B:Pro2554.84
AsCB B:Pro2554.37
AsCG B:Pro2554.92
AsCG2 B:Val2604.60
AsO B:Cas3184.70
AsN B:Cas3184.98
AsCB B:Cas3183.11
AsCE2 B:Cas3182.00
AsSG B:Cas3182.24
AsAS B:Cas3180.00
AsC B:Cas3184.63
AsCE1 B:Cas3182.00
AsCA B:Cas3183.81
AsCB B:Val5664.76
AsCG2 B:Val5663.51

interactive model:


Arsenic binding site 4 out of 4 in 3tun


Arsenic binding site 4 out of 4 in 3tun
Click to enlarge
stereopicture of Arsenic binding site 4 out of 4 in 3tun
Click to enlarge
Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 3tun. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: B: Arg453, B: Asn458, B: Ala460, B: Ile461, B: Pro462, B: Pro467, B: His469, B: Cas470,

conact list:


AtomAtomDistance (A)
AsCB B:Arg4534.12
AsCA B:Arg4534.78
AsC B:Asn4584.99
AsCA B:Asn4584.94
AsO B:Ala4603.91
AsN B:Ala4604.73
AsC B:Ala4604.21
AsCB B:Ala4604.38
AsCA B:Ala4604.69
AsO B:Ile4614.02
AsN B:Ile4614.72
AsC B:Ile4614.05
AsCA B:Ile4614.89
AsN B:Pro4624.00
AsCB B:Pro4624.50
AsCD B:Pro4624.69
AsCG B:Pro4624.50
AsCA B:Pro4623.97
AsO B:Pro4674.79
AsO B:His4694.17
AsC B:His4694.40
AsN B:Cas4704.22
AsCB B:Cas4703.18
AsCE2 B:Cas4701.99
AsSG B:Cas4702.22
AsAS B:Cas4700.00
AsCE1 B:Cas4702.00
AsCA B:Cas4703.78

interactive model:




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