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Potassium in PDB 5drt: Crystal Structure of DOT1L in Complex with Inhibitor CPD2 [2-(2-(5- ((2-Chlorophenoxy)Methyl)-1H-Tetrazol-1-Yl)Acetyl)-N-(4- Chlorophenyl)Hydrazinecarboxamide]

Enzymatic activity of Crystal Structure of DOT1L in Complex with Inhibitor CPD2 [2-(2-(5- ((2-Chlorophenoxy)Methyl)-1H-Tetrazol-1-Yl)Acetyl)-N-(4- Chlorophenyl)Hydrazinecarboxamide]

All present enzymatic activity of Crystal Structure of DOT1L in Complex with Inhibitor CPD2 [2-(2-(5- ((2-Chlorophenoxy)Methyl)-1H-Tetrazol-1-Yl)Acetyl)-N-(4- Chlorophenyl)Hydrazinecarboxamide]:
2.1.1.43;

Protein crystallography data

The structure of Crystal Structure of DOT1L in Complex with Inhibitor CPD2 [2-(2-(5- ((2-Chlorophenoxy)Methyl)-1H-Tetrazol-1-Yl)Acetyl)-N-(4- Chlorophenyl)Hydrazinecarboxamide], PDB code: 5drt was solved by C.Scheufler, C.Gaul, C.Be, H.Moebitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.82 / 2.69
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 158.712, 158.712, 73.645, 90.00, 90.00, 120.00
R / Rfree (%) 17.5 / 19.7

Other elements in 5drt:

The structure of Crystal Structure of DOT1L in Complex with Inhibitor CPD2 [2-(2-(5- ((2-Chlorophenoxy)Methyl)-1H-Tetrazol-1-Yl)Acetyl)-N-(4- Chlorophenyl)Hydrazinecarboxamide] also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of DOT1L in Complex with Inhibitor CPD2 [2-(2-(5- ((2-Chlorophenoxy)Methyl)-1H-Tetrazol-1-Yl)Acetyl)-N-(4- Chlorophenyl)Hydrazinecarboxamide] (pdb code 5drt). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total only one binding site of Potassium was determined in the Crystal Structure of DOT1L in Complex with Inhibitor CPD2 [2-(2-(5- ((2-Chlorophenoxy)Methyl)-1H-Tetrazol-1-Yl)Acetyl)-N-(4- Chlorophenyl)Hydrazinecarboxamide], PDB code: 5drt:

Potassium binding site 1 out of 1 in 5drt

Go back to Potassium Binding Sites List in 5drt
Potassium binding site 1 out of 1 in the Crystal Structure of DOT1L in Complex with Inhibitor CPD2 [2-(2-(5- ((2-Chlorophenoxy)Methyl)-1H-Tetrazol-1-Yl)Acetyl)-N-(4- Chlorophenyl)Hydrazinecarboxamide]


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of DOT1L in Complex with Inhibitor CPD2 [2-(2-(5- ((2-Chlorophenoxy)Methyl)-1H-Tetrazol-1-Yl)Acetyl)-N-(4- Chlorophenyl)Hydrazinecarboxamide] within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K1001

b:73.3
occ:1.00
 O B:MET55 2.6 56.7 1.0
O B:LYS52 2.7 52.6 1.0
OD1 B:ASN57 2.8 0.7 1.0
O B:LEU53 3.3 51.2 1.0
CG B:ASN57 3.5 0.7 1.0
C B:LEU53 3.7 50.2 1.0
C B:LYS52 3.8 51.2 1.0
C B:MET55 3.8 55.9 1.0
CA B:LEU53 3.9 47.0 1.0
CB B:ASN57 4.2 73.1 1.0
ND2 B:ASN57 4.3 87.7 1.0
N B:LEU53 4.3 47.1 1.0
N B:ASN57 4.3 65.0 1.0
N B:MET55 4.4 47.4 1.0
CA B:MET55 4.6 47.5 1.0
N B:ALA54 4.7 47.0 1.0
C B:ALA54 4.7 50.7 1.0
N B:GLU56 4.8 55.2 1.0
CA B:ASN57 4.9 66.2 1.0
CA B:GLU56 5.0 57.0 1.0

Reference:

C.Chen, H.Zhu, F.Stauffer, G.Caravatti, S.Vollmer, R.Machauer, P.Holzer, H.Mobitz, C.Scheufler, M.Klumpp, R.Tiedt, K.S.Beyer, K.Calkins, D.Guthy, M.Kiffe, J.Zhang, C.Gaul. Discovery of Novel DOT1L Inhibitors Through A Structure-Based Fragmentation Approach. Acs Med.Chem.Lett. V. 7 735 2016.
ISSN: ISSN 1948-5875
PubMed: 27563395
DOI: 10.1021/ACSMEDCHEMLETT.6B00167
Page generated: Mon Aug 12 13:17:14 2024

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