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Atomistry » Chlorine » PDB 5mtr-5myy » 5mw4 » |
Chlorine in PDB 5mw4: Crystal Structure of DOT1L in Complex with Inhibitor CPD7 [N-(3-(((R)- 1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidin-3-Yl)(Methyl)Amino) Propyl)-2-(3-(2-Chloro-3-(2-Methylpyridin-3-Yl)Benzo[B]Thiophen-5- Yl)Ureido)Acetamide]Enzymatic activity of Crystal Structure of DOT1L in Complex with Inhibitor CPD7 [N-(3-(((R)- 1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidin-3-Yl)(Methyl)Amino) Propyl)-2-(3-(2-Chloro-3-(2-Methylpyridin-3-Yl)Benzo[B]Thiophen-5- Yl)Ureido)Acetamide]
All present enzymatic activity of Crystal Structure of DOT1L in Complex with Inhibitor CPD7 [N-(3-(((R)- 1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidin-3-Yl)(Methyl)Amino) Propyl)-2-(3-(2-Chloro-3-(2-Methylpyridin-3-Yl)Benzo[B]Thiophen-5- Yl)Ureido)Acetamide]:
2.1.1.43; Protein crystallography data
The structure of Crystal Structure of DOT1L in Complex with Inhibitor CPD7 [N-(3-(((R)- 1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidin-3-Yl)(Methyl)Amino) Propyl)-2-(3-(2-Chloro-3-(2-Methylpyridin-3-Yl)Benzo[B]Thiophen-5- Yl)Ureido)Acetamide], PDB code: 5mw4
was solved by
C.Be,
E.Koch,
C.Gaul,
F.Stauffer,
H.Moebitz,
C.Scheufler,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of DOT1L in Complex with Inhibitor CPD7 [N-(3-(((R)- 1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidin-3-Yl)(Methyl)Amino) Propyl)-2-(3-(2-Chloro-3-(2-Methylpyridin-3-Yl)Benzo[B]Thiophen-5- Yl)Ureido)Acetamide]
(pdb code 5mw4). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of DOT1L in Complex with Inhibitor CPD7 [N-(3-(((R)- 1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidin-3-Yl)(Methyl)Amino) Propyl)-2-(3-(2-Chloro-3-(2-Methylpyridin-3-Yl)Benzo[B]Thiophen-5- Yl)Ureido)Acetamide], PDB code: 5mw4: Jump to Chlorine binding site number: 1; 2; Chlorine binding site 1 out of 2 in 5mw4Go back to Chlorine Binding Sites List in 5mw4
Chlorine binding site 1 out
of 2 in the Crystal Structure of DOT1L in Complex with Inhibitor CPD7 [N-(3-(((R)- 1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidin-3-Yl)(Methyl)Amino) Propyl)-2-(3-(2-Chloro-3-(2-Methylpyridin-3-Yl)Benzo[B]Thiophen-5- Yl)Ureido)Acetamide]
Mono view Stereo pair view
Chlorine binding site 2 out of 2 in 5mw4Go back to Chlorine Binding Sites List in 5mw4
Chlorine binding site 2 out
of 2 in the Crystal Structure of DOT1L in Complex with Inhibitor CPD7 [N-(3-(((R)- 1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidin-3-Yl)(Methyl)Amino) Propyl)-2-(3-(2-Chloro-3-(2-Methylpyridin-3-Yl)Benzo[B]Thiophen-5- Yl)Ureido)Acetamide]
Mono view Stereo pair view
Reference:
H.Mobitz,
R.Machauer,
P.Holzer,
A.Vaupel,
F.Stauffer,
C.Ragot,
G.Caravatti,
C.Scheufler,
C.Fernandez,
U.Hommel,
R.Tiedt,
K.S.Beyer,
C.Chen,
H.Zhu,
C.Gaul.
Discovery of Potent, Selective, and Structurally Novel DOT1L Inhibitors By A Fragment Linking Approach. Acs Med Chem Lett V. 8 338 2017.
Page generated: Fri Jul 26 12:59:01 2024
ISSN: ISSN 1948-5875 PubMed: 28337327 DOI: 10.1021/ACSMEDCHEMLETT.6B00519 |
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