Bromine in PDB 7xe3: Crystal Structure of LSD2 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024)

All present enzymatic activity of Crystal Structure of LSD2 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024):
1.14.99.66;

The structure of Crystal Structure of LSD2 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024), PDB code: 7xe3 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)	48.27 / 2.82
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	143.372, 171.226, 201.918, 90, 90, 90
R / Rfree (%)	17.7 / 22.2

The structure of Crystal Structure of LSD2 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024) also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Zinc	(Zn)	6 atoms

The binding sites of Bromine atom in the Crystal Structure of LSD2 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024) (pdb code 7xe3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of LSD2 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024), PDB code: 7xe3:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of LSD2 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 LSD2 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br905 b:58.6 occ:0.63 BR2 A:8A2905 0.0 58.6 0.6 C1 A:8A2905 1.9 48.8 0.6 C3 A:8A2905 2.8 46.2 0.6 C12 A:8A2905 2.9 50.1 0.6 F13 A:8A2905 3.1 46.0 0.6 CG2 A:THR804 3.8 40.2 1.0 CB A:ASN440 3.8 48.9 1.0 C4 A:8A2905 4.1 44.5 0.6 C11 A:8A2905 4.2 48.7 0.6 O A:HOH1064 4.5 50.5 1.0 O A:HOH1105 4.6 38.9 1.0 C6 A:8A2905 4.7 45.4 0.6 OE1 A:GLN803 4.9 45.8 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of LSD2 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 2 of Crystal Structure of LSD2 in Complex with Cis-4-Br-2,5-F2-Pcpa (S1024) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br905 b:71.6 occ:0.67 BR2 B:8A2905 0.0 71.6 0.7 C1 B:8A2905 1.9 63.9 0.7 C3 B:8A2905 2.9 56.8 0.7 C12 B:8A2905 2.9 62.7 0.7 F13 B:8A2905 3.1 59.0 0.7 CB B:ASN440 3.7 55.0 1.0 CG2 B:THR804 3.9 43.5 1.0 C4 B:8A2905 4.1 54.5 0.7 C11 B:8A2905 4.2 61.6 0.7 O B:HOH1053 4.6 52.8 1.0 O B:HOH1047 4.6 43.6 1.0 C6 B:8A2905 4.7 60.5 0.7 OE1 B:GLN803 4.9 50.5 1.0

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