Bromine in PDB 4idt: Crystal Structure of Nik with 11-Bromo-5,6,7,8-Tetrahydropyrimido[4', 5':3,4]Cyclohepta[1,2-B]Indol-2-Amine (T28)

All present enzymatic activity of Crystal Structure of Nik with 11-Bromo-5,6,7,8-Tetrahydropyrimido[4', 5':3,4]Cyclohepta[1,2-B]Indol-2-Amine (T28):
2.7.11.25;

The structure of Crystal Structure of Nik with 11-Bromo-5,6,7,8-Tetrahydropyrimido[4', 5':3,4]Cyclohepta[1,2-B]Indol-2-Amine (T28), PDB code: 4idt was solved by J.Liu, A.Sudom, Z.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.77 / 2.40
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	84.530, 84.530, 117.947, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.8

The binding sites of Bromine atom in the Crystal Structure of Nik with 11-Bromo-5,6,7,8-Tetrahydropyrimido[4', 5':3,4]Cyclohepta[1,2-B]Indol-2-Amine (T28) (pdb code 4idt). 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 Nik with 11-Bromo-5,6,7,8-Tetrahydropyrimido[4', 5':3,4]Cyclohepta[1,2-B]Indol-2-Amine (T28), PDB code: 4idt:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Nik with 11-Bromo-5,6,7,8-Tetrahydropyrimido[4', 5':3,4]Cyclohepta[1,2-B]Indol-2-Amine (T28)


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 Nik with 11-Bromo-5,6,7,8-Tetrahydropyrimido[4', 5':3,4]Cyclohepta[1,2-B]Indol-2-Amine (T28) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br701 b:24.7 occ:1.00 BR1 A:T28701 0.0 24.7 1.0 C12 A:T28701 1.9 18.8 1.0 C17 A:T28701 2.8 19.0 1.0 C6 A:T28701 2.9 13.2 1.0 H17 A:T28701 2.9 22.8 1.0 HD3 A:LYS429 3.0 20.7 1.0 HZ3 A:LYS429 3.0 24.9 1.0 H6 A:T28701 3.0 15.9 1.0 O A:HOH830 3.0 20.7 1.0 HB2 A:ASP534 3.1 19.4 1.0 HE1 A:MET469 3.1 24.2 1.0 HA A:ASP534 3.4 21.4 1.0 HG21 A:VAL414 3.6 20.9 1.0 O A:CYS533 3.6 45.2 1.0 SD A:MET469 3.7 19.8 1.0 HB2 A:CYS533 3.7 18.7 1.0 CB A:ASP534 3.8 16.2 1.0 NZ A:LYS429 3.8 20.8 1.0 CE A:MET469 3.8 20.2 1.0 CD A:LYS429 3.9 17.2 1.0 HZ2 A:LYS429 4.0 24.9 1.0 C A:CYS533 4.0 31.9 1.0 CA A:ASP534 4.0 17.8 1.0 HG22 A:VAL414 4.0 20.9 1.0 CG A:ASP534 4.1 22.9 1.0 HB2 A:LYS429 4.1 21.6 1.0 C11 A:T28701 4.2 18.6 1.0 HD2 A:LYS429 4.2 20.7 1.0 C2 A:T28701 4.2 19.6 1.0 CG2 A:VAL414 4.2 17.4 1.0 SG A:CYS533 4.2 23.6 1.0 N A:ASP534 4.3 20.6 1.0 CE A:LYS429 4.3 19.8 1.0 CB A:CYS533 4.4 15.6 1.0 OD2 A:ASP534 4.4 20.5 1.0 HE3 A:MET469 4.4 24.2 1.0 HG A:CYS533 4.4 28.3 1.0 HZ1 A:LYS429 4.5 24.9 1.0 HE2 A:LYS429 4.5 23.7 1.0 HE2 A:MET469 4.5 24.2 1.0 OD1 A:ASP534 4.6 21.6 1.0 HB3 A:ASP534 4.6 19.4 1.0 HG11 A:VAL414 4.7 20.6 1.0 C5 A:T28701 4.7 19.8 1.0 HG23 A:VAL414 4.7 20.9 1.0 HA3 A:GLY409 4.8 18.1 1.0 CA A:CYS533 4.8 22.2 1.0 H202 A:T28701 4.8 26.3 1.0 CB A:LYS429 4.9 18.0 1.0 CG A:LYS429 4.9 17.5 1.0 H A:ASP534 5.0 24.7 1.0 H11 A:T28701 5.0 22.3 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Nik with 11-Bromo-5,6,7,8-Tetrahydropyrimido[4', 5':3,4]Cyclohepta[1,2-B]Indol-2-Amine (T28)


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 Nik with 11-Bromo-5,6,7,8-Tetrahydropyrimido[4', 5':3,4]Cyclohepta[1,2-B]Indol-2-Amine (T28) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br701 b:30.9 occ:1.00 BR1 B:T28701 0.0 30.9 1.0 C12 B:T28701 1.9 22.9 1.0 C17 B:T28701 2.8 20.8 1.0 C6 B:T28701 2.9 20.6 1.0 H17 B:T28701 2.9 25.0 1.0 H B:ASP534 2.9 27.7 1.0 HB2 B:ASP534 3.0 25.0 1.0 HE1 B:MET469 3.0 27.5 1.0 HD3 B:LYS429 3.0 23.1 1.0 H6 B:T28701 3.0 24.8 1.0 HZ1 B:LYS429 3.1 36.7 1.0 HA B:ASP534 3.3 24.1 1.0 O B:HOH918 3.3 36.3 1.0 HB2 B:CYS533 3.5 26.4 1.0 N B:ASP534 3.6 23.1 1.0 HG21 B:VAL414 3.6 23.5 1.0 CB B:ASP534 3.7 20.8 1.0 SD B:MET469 3.7 28.4 1.0 CA B:ASP534 3.7 20.1 1.0 CE B:MET469 3.7 22.9 1.0 HG B:CYS533 3.7 29.2 1.0 O B:HOH917 3.8 16.6 1.0 NZ B:LYS429 3.9 30.6 1.0 CD B:LYS429 3.9 19.3 1.0 HZ3 B:LYS429 4.0 36.7 1.0 HG22 B:VAL414 4.1 23.5 1.0 C11 B:T28701 4.1 22.0 1.0 C2 B:T28701 4.2 26.2 1.0 HB2 B:LYS429 4.2 24.2 1.0 HD2 B:LYS429 4.2 23.1 1.0 CG B:ASP534 4.2 25.1 1.0 SG B:CYS533 4.2 24.3 1.0 CB B:CYS533 4.3 22.0 1.0 HE3 B:MET469 4.3 27.5 1.0 CG2 B:VAL414 4.3 19.6 1.0 HE2 B:MET469 4.4 27.5 1.0 CE B:LYS429 4.4 20.7 1.0 HB3 B:ASP534 4.5 25.0 1.0 HE2 B:LYS429 4.5 24.9 1.0 HZ2 B:LYS429 4.5 36.7 1.0 OD1 B:ASP534 4.6 19.4 1.0 C B:CYS533 4.7 23.7 1.0 HA3 B:GLY409 4.7 21.6 1.0 C5 B:T28701 4.7 25.4 1.0 OD2 B:ASP534 4.7 19.8 1.0 HG11 B:VAL414 4.8 23.1 1.0 HG23 B:VAL414 4.8 23.5 1.0 H201 B:T28701 4.8 26.8 1.0 CB B:LYS429 4.9 20.2 1.0 HB3 B:CYS533 5.0 26.4 1.0 CG B:LYS429 5.0 18.4 1.0 H11 B:T28701 5.0 26.4 1.0

K.Li, L.R.Mcgee, B.Fisher, A.Sudom, J.Liu, S.M.Rubenstein, M.K.Anwer, T.D.Cushing, Y.Shin, M.Ayres, F.Lee, J.Eksterowicz, P.Faulder, B.Waszkowycz, O.Plotnikova, E.Farrelly, S.H.Xiao, G.Chen, Z.Wang. Inhibiting Nf-Kb-Inducing Kinase (Nik): Discovery, Structure-Based Design, Synthesis, Structure Activity Relationship, and Co-Crystal Structures Bioorg.Med.Chem.Lett. V. 23 1238 2013.
ISSN: ISSN 0960-894X
PubMed: 23374866
DOI: 10.1016/J.BMCL.2013.01.012