Bromine in PDB 5s7z: Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B

All present enzymatic activity of Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B:
2.7.11.30;

The structure of Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B, PDB code: 5s7z was solved by E.P.Williams, R.J.Adamson, D.Smil, T.Krojer, N.Burgess-Brown, F.Von Delft, C.Bountra, A.N.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.35 / 1.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	126.941, 84.689, 87.734, 90, 130.87, 90
R / Rfree (%)	16.2 / 18.4

The binding sites of Bromine atom in the Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B (pdb code 5s7z). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B, PDB code: 5s7z:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B within 5.0Å range: probe atom residue distance (Å) B Occ A:Br510 b:47.6 occ:0.50 BR4 A:BYZ510 0.0 47.6 0.5 C4 A:BYZ510 1.9 35.0 0.5 C5 A:BYZ510 2.0 37.7 0.5 C4 A:BYZ510 2.5 36.9 0.5 O A:ASP394 2.6 36.5 1.0 C A:ASP394 2.7 36.1 1.0 BR4 A:BYZ510 2.8 50.9 0.5 C5 A:BYZ510 3.0 35.8 0.5 C3 A:BYZ510 3.0 34.3 0.5 N A:CYS395 3.2 30.4 1.0 N1 A:BYZ510 3.2 35.8 0.5 CA A:ASP394 3.3 37.1 1.0 N A:PHE396 3.6 25.0 1.0 C A:CYS395 3.7 26.6 1.0 CA A:CYS395 3.7 29.6 1.0 C3 A:BYZ510 3.8 36.1 0.5 O A:VAL393 3.8 31.1 1.0 N2 A:BYZ510 4.1 36.5 0.5 N1 A:BYZ510 4.1 33.9 0.5 N2 A:BYZ510 4.1 34.4 0.5 O A:HOH780 4.1 33.6 1.0 N A:ASP394 4.2 32.4 1.0 CA A:PHE396 4.3 22.5 1.0 O A:CYS395 4.4 24.5 1.0 C A:VAL393 4.4 31.9 1.0 CB A:ASP394 4.5 35.0 1.0 CB A:PHE396 4.7 21.9 1.0 CE2 A:TYR399 4.8 21.2 1.0

Bromine binding site 2 out of 4 in the Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B within 5.0Å range: probe atom residue distance (Å) B Occ A:Br510 b:50.9 occ:0.50 BR4 A:BYZ510 0.0 50.9 0.5 C4 A:BYZ510 1.9 36.9 0.5 C3 A:BYZ510 2.0 34.3 0.5 C4 A:BYZ510 2.5 35.0 0.5 BR4 A:BYZ510 2.8 47.6 0.5 C3 A:BYZ510 2.9 36.1 0.5 C5 A:BYZ510 3.0 37.7 0.5 CE2 A:TYR399 3.2 21.2 1.0 N2 A:BYZ510 3.2 34.4 0.5 O A:VAL393 3.7 31.1 1.0 CD2 A:TYR399 3.8 20.1 1.0 C5 A:BYZ510 3.8 35.8 0.5 CZ A:TYR399 4.0 22.7 1.0 N2 A:BYZ510 4.0 36.5 0.5 N1 A:BYZ510 4.0 35.8 0.5 N1 A:BYZ510 4.1 33.9 0.5 OH A:TYR399 4.2 26.7 1.0 O A:HOH971 4.3 44.9 1.0 CA A:PHE396 4.5 22.5 1.0 N A:PHE396 4.7 25.0 1.0 C A:VAL393 4.8 31.9 1.0 C A:CYS395 4.8 26.6 1.0 O A:CYS395 4.8 24.5 1.0 C A:ASP394 4.9 36.1 1.0 O A:HOH947 4.9 40.7 1.0 N A:CYS395 4.9 30.4 1.0 CG A:TYR399 4.9 16.9 1.0 CB A:PHE396 5.0 21.9 1.0 CD1 A:PHE396 5.0 24.0 1.0

Bromine binding site 3 out of 4 in the Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B within 5.0Å range: probe atom residue distance (Å) B Occ A:Br511 b:43.5 occ:0.32 BR4 A:BYZ511 0.0 43.5 0.3 C4 A:BYZ511 1.9 32.8 0.3 C3 A:BYZ511 2.9 34.7 0.3 C5 A:BYZ511 3.0 32.9 0.3 CD1 A:PHE462 4.0 18.0 1.0 N2 A:BYZ511 4.1 33.9 0.3 N1 A:BYZ511 4.1 33.0 0.3 CB A:PHE462 4.4 16.4 1.0 CG2 A:THR468 4.5 18.7 1.0 CG A:PHE462 4.5 16.3 1.0 O A:PHE462 4.6 22.1 1.0 CE1 A:PHE462 4.8 18.0 1.0

Bromine binding site 4 out of 4 in the Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Xchem Group Deposition -- Crystal Structure of Human ACVR1 in Complex with NU074488B within 5.0Å range: probe atom residue distance (Å) B Occ B:Br505 b:51.2 occ:0.62 BR4 B:BYZ505 0.0 51.2 0.6 C4 B:BYZ505 1.9 15.1 0.6 C5 B:BYZ505 2.9 9.0 0.6 C3 B:BYZ505 3.1 14.7 0.6 N1 B:BYZ505 3.8 4.1 0.6 N2 B:BYZ505 3.9 4.9 0.6 CG B:PRO330 4.0 21.7 1.0 SD B:MET360 4.2 20.6 1.0 CB B:PRO330 4.3 20.2 1.0 CE B:MET360 4.5 20.5 1.0 CD B:PRO330 4.7 19.7 1.0 CB B:MET360 4.8 15.8 1.0

E.P.Williams, R.J.Adamson, D.Smil, T.Krojer, N.Burgess-Brown, F.Von Delft, C.Bountra, A.N.Bullock. Xchem Group Deposition To Be Published.