Bromine in PDB 3p8h: Crystal Structure of L3MBTL1 (Mbt Repeat) in Complex with A Nicotinamide Antagonist

The structure of Crystal Structure of L3MBTL1 (Mbt Repeat) in Complex with A Nicotinamide Antagonist, PDB code: 3p8h was solved by R.Lam, J.M.Herold, H.Ouyang, W.Tempel, C.Gao, M.Ravichandran, G.Senisterra, C.Bountra, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, M.Vedadi, D.Kireev, S.V.Frye, P.J.Brown, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.77 / 2.55
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	106.264, 106.264, 90.144, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 24.2

The binding sites of Bromine atom in the Crystal Structure of L3MBTL1 (Mbt Repeat) in Complex with A Nicotinamide Antagonist (pdb code 3p8h). 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 L3MBTL1 (Mbt Repeat) in Complex with A Nicotinamide Antagonist, PDB code: 3p8h:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of L3MBTL1 (Mbt Repeat) in Complex with A Nicotinamide Antagonist


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 L3MBTL1 (Mbt Repeat) in Complex with A Nicotinamide Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Br600 b:66.7 occ:1.00 BR8 A:P8H600 0.0 66.7 1.0 C1 A:P8H600 1.9 51.3 1.0 C2 A:P8H600 2.8 55.6 1.0 C6 A:P8H600 2.9 47.0 1.0 O A:HOH29 3.6 38.0 1.0 OG A:SER360 3.7 40.4 1.0 CD1 A:LEU361 3.9 28.0 1.0 CG A:LEU361 4.0 31.7 1.0 N3 A:P8H600 4.1 57.1 1.0 C5 A:P8H600 4.1 47.1 1.0 CD2 A:LEU361 4.2 31.6 1.0 CB A:ASN358 4.3 32.2 1.0 C4 A:P8H600 4.6 54.1 1.0 OD1 A:ASN358 4.8 34.8 1.0 CG A:ASN358 4.9 38.5 1.0 O A:ASN358 5.0 38.2 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of L3MBTL1 (Mbt Repeat) in Complex with A Nicotinamide Antagonist


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 L3MBTL1 (Mbt Repeat) in Complex with A Nicotinamide Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ B:Br600 b:91.7 occ:1.00 BR8 B:P8H600 0.0 91.7 1.0 C1 B:P8H600 1.9 93.8 1.0 C6 B:P8H600 2.8 93.6 1.0 C2 B:P8H600 2.9 94.0 1.0 OG B:SER360 3.4 47.5 1.0 CB B:ASN358 4.0 56.8 1.0 OD1 B:ASN358 4.1 52.9 1.0 N3 B:P8H600 4.1 0.5 1.0 CD1 B:LEU361 4.1 54.9 1.0 C5 B:P8H600 4.1 92.4 1.0 CG B:LEU361 4.2 56.2 1.0 CG B:ASN358 4.2 58.1 1.0 CD2 B:LEU361 4.5 51.7 1.0 C4 B:P8H600 4.6 99.1 1.0 CB B:SER360 4.8 51.9 1.0

J.M.Herold, T.J.Wigle, J.L.Norris, R.Lam, V.K.Korboukh, C.Gao, L.A.Ingerman, D.B.Kireev, G.Senisterra, M.Vedadi, A.Tripathy, P.J.Brown, C.H.Arrowsmith, J.Jin, W.P.Janzen, S.V.Frye. Small-Molecule Ligands of Methyl-Lysine Binding Proteins. J.Med.Chem. V. 54 2504 2011.
ISSN: ISSN 0022-2623
PubMed: 21417280
DOI: 10.1021/JM200045V