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Chlorine in PDB 2gm1: Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide
Protein crystallography data
The structure of Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide, PDB code: 2gm1
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 49.86 / 2.30 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 64.700, 112.600, 108.100, 90.00, 90.20, 90.00 |
| R / Rfree (%) | 23 / 26.9 |
Other elements in 2gm1:
The structure of Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide also contains other interesting chemical elements:
| Magnesium | (Mg) | 8 atoms |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide
(pdb code 2gm1). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide, PDB code: 2gm1:
Jump to Chlorine binding site number: 1; 2; 3; 4;
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide, PDB code: 2gm1:
Jump to Chlorine binding site number: 1; 2; 3; 4;
Chlorine binding site 1 out of 4 in 2gm1
Go back to
Chlorine Binding Sites List in 2gm1
Chlorine binding site 1 out
of 4 in the Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide
Mono view
Stereo pair view
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 the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide within 5.0Å range:
|
Chlorine binding site 2 out of 4 in 2gm1
Go back to
Chlorine Binding Sites List in 2gm1
Chlorine binding site 2 out
of 4 in the Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide
Mono view
Stereo pair view
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 the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide within 5.0Å range:
|
Chlorine binding site 3 out of 4 in 2gm1
Go back to
Chlorine Binding Sites List in 2gm1
Chlorine binding site 3 out
of 4 in the Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide
Mono view
Stereo pair view
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 the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide within 5.0Å range:
|
Chlorine binding site 4 out of 4 in 2gm1
Go back to
Chlorine Binding Sites List in 2gm1
Chlorine binding site 4 out
of 4 in the Crystal Structure of the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide
Mono view
Stereo pair view
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 the Mitotic Kinesin EG5 in Complex with Mg-Adp and N-(3-Aminopropyl)-N-((3-Benzyl-5-Chloro-4-Oxo-3,4- Dihydropyrrolo[2,1-F][1,2,4]Triazin-2-Yl)(Cyclopropyl)Methyl)-4- Methylbenzamide within 5.0Å range:
|
Reference:
K.S.Kim,
S.Lu,
L.A.Cornelius,
L.J.Lombardo,
R.M.Borzilleri,
G.M.Schroeder,
C.Sheng,
G.Rovnyak,
D.Crews,
R.J.Schmidt,
D.K.Williams,
R.S.Bhide,
S.C.Traeger,
P.A.Mcdonnell,
L.Mueller,
S.Sheriff,
J.A.Newitt,
A.T.Pudzianowski,
Z.Yang,
R.Wild,
F.Y.Lee,
R.Batorsky,
J.S.Ryder,
M.Ortega-Nanos,
H.Shen,
M.Gottardis,
D.L.Roussell.
Synthesis and Sar of Pyrrolotriazine-4-One Based EG5 Inhibitors. Bioorg.Med.Chem.Lett. V. 16 3937 2006.
ISSN: ISSN 0960-894X
PubMed: 16730979
DOI: 10.1016/J.BMCL.2006.05.037
Page generated: Sat Jul 20 07:35:18 2024
ISSN: ISSN 0960-894X
PubMed: 16730979
DOI: 10.1016/J.BMCL.2006.05.037
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