Bromine in PDB 7xe1: Crystal Structure of LSD2 in Complex with Cis-4-Br-Pcpa

All present enzymatic activity of Crystal Structure of LSD2 in Complex with Cis-4-Br-Pcpa:
1.14.99.66;

The structure of Crystal Structure of LSD2 in Complex with Cis-4-Br-Pcpa, PDB code: 7xe1 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)	46.75 / 2.07
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	144.121, 170.76, 202.669, 90, 90, 90
R / Rfree (%)	16.4 / 19.2

The structure of Crystal Structure of LSD2 in Complex with Cis-4-Br-Pcpa also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Bromine atom in the Crystal Structure of LSD2 in Complex with Cis-4-Br-Pcpa (pdb code 7xe1). 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-Pcpa, PDB code: 7xe1:
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-Pcpa


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-Pcpa within 5.0Å range: probe atom residue distance (Å) B Occ A:Br905 b:54.1 occ:0.74 BR A:DIJ905 0.0 54.1 0.7 C2 A:DIJ905 1.9 33.0 0.7 C1 A:DIJ905 2.8 29.0 0.7 C3 A:DIJ905 2.8 35.3 0.7 ND2 A:ASN440 3.6 59.3 1.0 CG2 A:THR804 3.7 27.1 1.0 O A:HOH1366 3.8 45.2 1.0 CB A:ASN440 3.9 37.8 1.0 CG A:ASN440 3.9 54.2 1.0 C A:DIJ905 4.1 29.9 0.7 C4 A:DIJ905 4.1 32.7 0.7 O A:HOH1063 4.3 45.7 1.0 O A:HOH1174 4.5 37.2 1.0 C5 A:DIJ905 4.7 31.6 0.7 OE1 A:GLN803 4.7 28.6 1.0 O A:HOH1286 4.8 37.4 1.0 OD1 A:ASN440 4.8 51.8 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of LSD2 in Complex with Cis-4-Br-Pcpa


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-Pcpa within 5.0Å range: probe atom residue distance (Å) B Occ B:Br905 b:57.2 occ:0.75 BR B:DIJ905 0.0 57.2 0.8 C2 B:DIJ905 1.9 43.7 0.8 C1 B:DIJ905 2.8 41.1 0.8 C3 B:DIJ905 2.8 44.2 0.8 ND2 B:ASN440 3.6 58.4 1.0 CG2 B:THR804 3.6 32.0 1.0 CB B:ASN440 3.9 43.2 1.0 O B:HOH1209 4.0 48.0 1.0 CG B:ASN440 4.0 57.2 1.0 C B:DIJ905 4.1 39.8 0.8 C4 B:DIJ905 4.1 43.5 0.8 O B:HOH1178 4.4 38.6 1.0 C5 B:DIJ905 4.7 41.8 0.8 O B:HOH1044 4.7 53.2 1.0 O B:HOH1256 4.8 45.6 1.0 OE1 B:GLN803 4.8 40.1 1.0 OD1 B:ASN440 4.9 59.3 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