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

Protein crystallography data

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

Bromine Binding Sites:

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 3p8h

Go back to Bromine Binding Sites List in 3p8h
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 3p8h

Go back to Bromine Binding Sites List in 3p8h
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

Reference:

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
Page generated: Sat Dec 12 02:14:35 2020

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