Bromine in PDB 6hm7: Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor

All present enzymatic activity of Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor:
2.7.10.2;

The structure of Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor, PDB code: 6hm7 was solved by D.O.Somers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.64
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.114, 84.892, 40.361, 90.00, 100.16, 90.00
R / Rfree (%)	17.2 / 21

The binding sites of Bromine atom in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor (pdb code 6hm7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor, PDB code: 6hm7:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor


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 Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br702 b:37.3 occ:0.62 O A:HOH1085 3.3 61.1 1.0 N A:LEU372 3.4 27.4 1.0 NH2 A:ARG367 3.5 30.9 1.0 NH1 A:ARG367 3.5 32.2 1.0 CA A:THR371 3.9 27.6 1.0 CZ A:ARG367 4.0 32.6 1.0 O A:LEU370 4.1 28.0 1.0 O A:HOH896 4.1 39.7 1.0 C A:THR371 4.1 28.3 1.0 O A:LEU372 4.2 30.0 1.0 CB A:LEU372 4.2 29.2 1.0 O A:HOH937 4.2 46.0 1.0 CA A:LEU372 4.3 28.7 1.0 CG A:LEU372 4.5 28.8 1.0 CG2 A:THR371 4.5 29.1 1.0 C A:LEU372 4.8 31.9 1.0 CB A:THR371 4.8 28.0 1.0 N A:THR371 4.8 26.8 1.0 C A:LEU370 4.8 28.2 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor


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 Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br703 b:29.8 occ:0.58 O A:HOH1104 3.0 44.5 1.0 O A:HOH1043 3.2 31.8 1.0 N A:LYS537 3.4 18.4 1.0 N A:VAL536 3.5 21.7 1.0 CG A:LYS537 3.6 21.0 1.0 C A:PRO535 3.7 23.6 1.0 CB A:LYS537 3.7 18.8 1.0 CA A:PRO535 3.8 27.4 1.0 CZ3 A:TRP538 3.8 18.1 1.0 CD A:LYS537 4.0 22.9 1.0 CE3 A:TRP538 4.1 15.5 1.0 CA A:LYS537 4.2 17.7 1.0 CA A:VAL536 4.3 22.7 1.0 C A:VAL536 4.3 19.7 1.0 O A:TRP534 4.3 30.1 1.0 O A:PRO535 4.4 21.7 1.0 CE A:LYS537 4.6 26.7 1.0 CB A:VAL536 4.7 24.7 1.0 CB A:PRO535 4.7 28.3 1.0 O A:HOH995 4.7 40.3 1.0 O A:HOH1087 4.9 50.4 1.0 N A:PRO535 4.9 28.2 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with A 2- (Phenoxymethyl)Pyridine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br704 b:34.0 occ:0.49 O A:HOH1030 3.0 29.2 1.0 O A:HOH863 3.1 17.1 1.0 O A:HOH956 3.5 27.9 1.0 NH1 A:ARG498 3.5 22.9 1.0 CD A:ARG498 4.0 19.1 1.0 CH2 A:TRP538 4.0 17.6 1.0 ND2 A:ASN457 4.1 22.6 1.0 CZ2 A:TRP538 4.3 17.1 1.0 CB A:ARG498 4.3 16.8 1.0 CG A:ARG498 4.4 18.7 1.0 O A:HOH989 4.5 42.6 1.0 OE2 A:GLU564 4.5 16.6 1.0 CZ A:ARG498 4.5 21.0 1.0 O A:HOH1119 4.5 45.5 1.0 NZ A:LYS571 4.6 46.7 1.0 NE A:ARG498 4.7 19.4 1.0 O A:HOH1076 4.9 23.5 1.0 CZ3 A:TRP538 5.0 18.1 1.0

M.D.Barker, J.Liddle, F.L.Atkinson, D.M.Wilson, M.C.Dickson, C.Ramirez-Molina, H.Lewis, R.P.Davis, D.O.Somers, M.Neu, E.Jones, R.Watson. Discovery of Potent and Selective Spleen Tyrosine Kinase Inhibitors For the Topical Treatment of Inflammatory Skin Disease. Bioorg. Med. Chem. Lett. V. 28 3458 2018.
ISSN: ESSN 1464-3405
PubMed: 30249354
DOI: 10.1016/J.BMCL.2018.09.022