Bromine in PDB 3vqh: Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89

All present enzymatic activity of Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89:
2.7.11.11;

The structure of Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89, PDB code: 3vqh was solved by A.Pflug, K.A.Johnson, R.A.Engh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.39 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.730, 75.180, 80.330, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 23.4

The binding sites of Bromine atom in the Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89 (pdb code 3vqh). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89, PDB code: 3vqh:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:36.7 occ:0.50 BR4' A:IQB401 0.0 36.7 0.5 C4' A:IQB401 1.9 27.3 0.5 C3B A:IQB401 2.2 30.1 0.5 BR4' A:IQB401 2.4 42.5 0.5 C4' A:IQB401 2.5 30.9 0.5 C3B A:IQB401 2.9 25.6 0.5 C5B A:IQB401 2.9 25.0 0.5 CE1 A:PHE54 3.3 23.0 1.0 CD1 A:PHE54 3.4 21.8 1.0 C2B A:IQB401 3.5 28.4 0.5 C5B A:IQB401 3.8 29.5 0.5 CZ A:PHE54 3.9 23.0 1.0 N A:GLY55 3.9 21.3 1.0 CD2 A:LEU74 3.9 15.2 1.0 N A:PHE54 3.9 21.3 1.0 CA A:GLY52 4.0 20.6 1.0 CG A:PHE54 4.0 21.7 1.0 C2B A:IQB401 4.2 23.9 0.5 C A:GLY52 4.2 20.0 1.0 C6B A:IQB401 4.2 23.4 0.5 N A:SER53 4.2 20.0 1.0 CE A:LYS72 4.2 17.5 1.0 C A:PHE54 4.3 22.0 1.0 CE2 A:PHE54 4.5 23.7 1.0 CA A:PHE54 4.5 22.0 1.0 C1' A:IQB401 4.5 27.5 0.5 CD2 A:PHE54 4.5 22.4 1.0 N A:GLY52 4.6 19.1 1.0 CA A:GLY55 4.6 21.9 1.0 C6B A:IQB401 4.6 27.1 0.5 C A:GLY55 4.7 21.3 1.0 O A:GLY55 4.7 21.4 1.0 C1' A:IQB401 4.7 23.2 0.5 O A:GLY52 4.8 19.3 1.0 NZ A:LYS72 4.8 16.8 1.0 CB A:PHE54 4.9 22.5 1.0 C A:SER53 5.0 22.7 1.0

Bromine binding site 2 out of 2 in the Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Bromine Sad Partially Resolves Multiple Binding Modes For Pka Inhibitor H-89 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:42.5 occ:0.50 BR4' A:IQB401 0.0 42.5 0.5 C4' A:IQB401 1.9 30.9 0.5 C5B A:IQB401 2.2 25.0 0.5 BR4' A:IQB401 2.4 36.7 0.5 C4' A:IQB401 2.6 27.3 0.5 C5B A:IQB401 2.8 29.5 0.5 C3B A:IQB401 2.9 30.1 0.5 CD2 A:LEU74 3.0 15.2 1.0 C A:GLY55 3.2 21.3 1.0 CA A:GLY55 3.3 21.9 1.0 N A:ARG56 3.3 19.1 1.0 N A:GLY55 3.5 21.3 1.0 C6B A:IQB401 3.5 23.4 0.5 O A:GLY55 3.7 21.4 1.0 CE A:LYS72 3.8 17.5 1.0 O A:ILE73 3.8 12.7 1.0 CG A:LYS72 3.9 15.1 1.0 C3B A:IQB401 3.9 25.6 0.5 CA A:ARG56 4.1 17.5 1.0 C6B A:IQB401 4.2 27.1 0.5 C2B A:IQB401 4.2 28.4 0.5 O A:ARG56 4.2 16.0 1.0 C A:PHE54 4.2 22.0 1.0 C A:ARG56 4.3 16.4 1.0 CD A:LYS72 4.4 16.5 1.0 CG A:LEU74 4.4 15.2 1.0 CD1 A:PHE54 4.5 21.8 1.0 C A:ILE73 4.6 13.0 1.0 C1' A:IQB401 4.6 23.2 0.5 O A:PHE54 4.6 23.0 1.0 C1' A:IQB401 4.7 27.5 0.5 N A:GLY52 4.7 19.1 1.0 CE1 A:PHE54 4.7 23.0 1.0 C2B A:IQB401 4.8 23.9 0.5 CA A:GLY52 4.9 20.6 1.0 CA A:LEU74 4.9 14.1 1.0 NZ A:LYS72 5.0 16.8 1.0 N A:ILE73 5.0 11.9 1.0

A.Pflug, K.A.Johnson, R.A.Engh. Anomalous Dispersion Analysis of Inhibitor Flexibility: A Case Study of the Kinase Inhibitor H-89 Acta Crystallogr.,Sect.F V. 68 873 2012.
ISSN: ESSN 1744-3091
PubMed: 22869112
DOI: 10.1107/S1744309112028655