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Bromine in PDB 7w3l: Crystal Structure of LSD1 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024)

Enzymatic activity of Crystal Structure of LSD1 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024)

All present enzymatic activity of Crystal Structure of LSD1 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024):
1.14.99.66;

Protein crystallography data

The structure of Crystal Structure of LSD1 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024), PDB code: 7w3l was solved by H.Niwa, S.Sato, T.Umehara, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.12 / 2.51
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 186.433, 186.433, 107.457, 90, 90, 120
R / Rfree (%) 17.8 / 21.6

Other elements in 7w3l:

The structure of Crystal Structure of LSD1 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of LSD1 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024) (pdb code 7w3l). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of LSD1 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024), PDB code: 7w3l:

Bromine binding site 1 out of 1 in 7w3l

Go back to Bromine Binding Sites List in 7w3l
Bromine binding site 1 out of 1 in the Crystal Structure of LSD1 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of LSD1 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br902

b:112.4
occ:1.00
 BR2 A:8A2902 0.0 112.4 1.0
C1 A:8A2902 2.0 73.9 1.0
C3 A:8A2902 2.9 64.6 1.0
C12 A:8A2902 2.9 64.7 1.0
F13 A:8A2902 3.1 73.8 1.0
O A:HOH1108 3.6 69.4 1.0
O A:HOH1042 3.9 55.6 1.0
CG2 A:THR810 3.9 43.6 1.0
O A:HOH1085 4.0 51.7 1.0
C11 A:8A2902 4.2 53.0 1.0
C4 A:8A2902 4.3 58.9 1.0
O1 A:GOL909 4.4 69.9 1.0
CG2 A:THR335 4.5 52.2 1.0
OD2 A:ASP555 4.6 65.0 1.0
O A:HOH1120 4.7 80.7 1.0
C1 A:GOL909 4.8 72.1 1.0
C6 A:8A2902 4.8 59.6 1.0

Reference:

H.Niwa, C.Watanabe, S.Sato, T.Harada, H.Watanabe, R.Tabusa, S.Fukasawa, A.Shiobara, T.Hashimoto, O.Ohno, K.Nakamura, K.Tsuganezawa, A.Tanaka, M.Shirouzu, T.Honma, K.Matsuno, T.Umehara. Structure-Activity Relationship and in Silico Evaluation of Cis- and Trans-Pcpa-Derived Inhibitors of LSD1 and LSD2 Acs Med.Chem.Lett. V. 13 1485 2022.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.2C00294
Page generated: Thu Jul 11 04:40:54 2024

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