Bromine in PDB 4z83: PKAB3 in Complex with Pyrrolidine Inhibitor 47A

All present enzymatic activity of PKAB3 in Complex with Pyrrolidine Inhibitor 47A:
2.7.11.11;

The structure of PKAB3 in Complex with Pyrrolidine Inhibitor 47A, PDB code: 4z83 was solved by B.A.Lund, K.A.Alam, R.A.Engh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.61 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.575, 61.491, 78.948, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.8

The binding sites of Bromine atom in the PKAB3 in Complex with Pyrrolidine Inhibitor 47A (pdb code 4z83). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the PKAB3 in Complex with Pyrrolidine Inhibitor 47A, PDB code: 4z83:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the PKAB3 in Complex with Pyrrolidine Inhibitor 47A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of PKAB3 in Complex with Pyrrolidine Inhibitor 47A within 5.0Å range: probe atom residue distance (Å) B Occ E:Br401 b:54.1 occ:0.27 BR E:4L7401 0.0 54.1 0.3 C E:4L7401 1.9 35.6 1.0 BR E:4L7401 1.9 77.5 0.7 HA3 E:GLY52 2.9 26.2 1.0 C1 E:4L7401 2.9 40.5 1.0 S E:4L7401 3.1 28.7 1.0 HA3 E:GLY55 3.1 37.5 1.0 H E:4L7401 3.1 48.5 1.0 C E:GLY55 3.3 30.4 1.0 H E:GLY55 3.3 30.1 1.0 HD22 E:LEU74 3.4 32.5 1.0 O E:GLY55 3.4 28.0 1.0 N E:GLY55 3.4 28.0 1.0 CA E:GLY55 3.4 31.5 1.0 HD23 E:LEU74 3.5 32.5 1.0 HD21 E:LEU74 3.5 32.5 1.0 CA E:GLY52 3.6 24.5 1.0 CD2 E:LEU74 3.6 25.7 1.0 H E:PHE54 3.7 33.5 1.0 H E:GLY52 3.8 32.6 1.0 N E:GLY52 3.9 27.6 1.0 N E:ARG56 3.9 29.1 1.0 C E:PHE54 4.1 29.6 1.0 O E:HOH744 4.1 41.2 1.0 C2 E:4L7401 4.1 31.4 1.0 C E:GLY52 4.1 26.5 1.0 HD3 E:LYS72 4.2 43.2 1.0 H E:ARG56 4.2 33.6 1.0 HA E:ARG56 4.2 31.3 1.0 C3 E:4L7401 4.3 26.8 1.0 HD1 E:PHE54 4.3 30.0 1.0 CD1 E:PHE54 4.4 28.0 1.0 HA2 E:GLY55 4.4 37.5 1.0 N E:PHE54 4.4 29.4 1.0 HA2 E:GLY52 4.4 26.2 1.0 H E:SER53 4.4 36.1 1.0 CE1 E:PHE54 4.5 33.5 1.0 HE1 E:PHE54 4.5 42.3 1.0 HG3 E:LYS72 4.5 28.2 1.0 N E:SER53 4.5 32.2 1.0 CA E:ARG56 4.6 28.1 1.0 O E:HOH758 4.6 49.8 1.0 O E:PHE54 4.6 30.6 1.0 C E:THR51 4.6 35.7 1.0 O E:GLY52 4.7 29.5 1.0 CA E:PHE54 4.8 36.6 1.0 HZ2 E:LYS72 4.8 52.5 1.0 CG E:PHE54 4.9 33.3 1.0 HA E:THR51 4.9 37.0 1.0 HG2 E:LYS72 5.0 28.2 1.0 CD E:LYS72 5.0 32.2 1.0

Bromine binding site 2 out of 3 in the PKAB3 in Complex with Pyrrolidine Inhibitor 47A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of PKAB3 in Complex with Pyrrolidine Inhibitor 47A within 5.0Å range: probe atom residue distance (Å) B Occ E:Br401 b:77.5 occ:0.73 BR E:4L7401 0.0 77.5 0.7 BR E:4L7401 1.9 54.1 0.3 H E:PHE54 2.4 33.5 1.0 HA3 E:GLY52 2.6 26.2 1.0 H E:SER53 3.0 36.1 1.0 O E:HOH758 3.1 49.8 1.0 C E:4L7401 3.2 35.6 1.0 N E:PHE54 3.3 29.4 1.0 N E:SER53 3.3 32.2 1.0 CA E:GLY52 3.4 24.5 1.0 H E:GLY55 3.5 30.1 1.0 C E:GLY52 3.5 26.5 1.0 CD1 E:PHE54 3.5 28.0 1.0 CE1 E:PHE54 3.6 33.5 1.0 H E:4L7401 3.6 48.5 1.0 CG E:PHE54 3.7 33.3 1.0 N E:GLY55 3.7 28.0 1.0 CZ E:PHE54 3.8 34.4 1.0 C1 E:4L7401 3.8 40.5 1.0 CD2 E:PHE54 3.8 39.7 1.0 HD1 E:PHE54 3.8 30.0 1.0 CE2 E:PHE54 3.9 33.6 1.0 HE1 E:PHE54 3.9 42.3 1.0 C E:PHE54 4.0 29.6 1.0 HD23 E:LEU74 4.0 32.5 1.0 CA E:PHE54 4.0 36.6 1.0 HA2 E:GLY52 4.0 26.2 1.0 O E:HOH744 4.0 41.2 1.0 OG E:SER53 4.1 34.7 0.7 HZ E:PHE54 4.2 44.5 1.0 HA3 E:GLY55 4.2 37.5 1.0 C E:SER53 4.3 36.5 1.0 CA E:SER53 4.3 35.6 1.0 N E:GLY52 4.3 27.6 1.0 O E:GLY52 4.3 29.5 1.0 HD2 E:PHE54 4.4 55.5 1.0 H E:GLY52 4.4 32.6 1.0 HD22 E:LEU74 4.4 32.5 1.0 CA E:GLY55 4.4 31.5 1.0 HE2 E:PHE54 4.4 42.9 1.0 CB E:PHE54 4.4 28.5 1.0 O E:GLY55 4.5 28.0 1.0 CD2 E:LEU74 4.5 25.7 1.0 S E:4L7401 4.6 28.7 1.0 C E:GLY55 4.6 30.4 1.0 HD21 E:LEU74 4.7 32.5 1.0 O E:PHE54 4.7 30.6 1.0 HG E:SER53 4.8 41.6 0.7 CB E:SER53 4.8 35.2 0.9 HA E:PHE54 4.9 48.2 1.0

Bromine binding site 3 out of 3 in the PKAB3 in Complex with Pyrrolidine Inhibitor 47A


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of PKAB3 in Complex with Pyrrolidine Inhibitor 47A within 5.0Å range: probe atom residue distance (Å) B Occ E:Br402 b:28.8 occ:0.80 BR E:4L7402 0.0 28.8 0.8 C E:4L7402 1.9 30.5 0.9 C1 E:4L7402 2.9 32.4 0.8 HZ E:PHE100 3.0 27.6 1.0 HB3 E:GLU155 3.1 30.5 1.0 S E:4L7402 3.1 39.5 1.0 H E:4L7402 3.1 38.8 0.8 O E:LEU152 3.1 19.8 1.0 HB2 E:TYR156 3.4 30.1 1.0 HD23 E:LEU152 3.4 39.9 1.0 HB3 E:LEU152 3.4 23.1 1.0 HE1 E:PHE100 3.4 33.5 1.0 OE1 E:GLU155 3.5 28.7 1.0 CZ E:PHE100 3.6 23.8 1.0 HA E:LEU152 3.6 22.3 1.0 H E:TYR156 3.7 23.5 1.0 HG2 E:GLU155 3.7 28.1 1.0 CD E:GLU155 3.8 33.1 1.0 CE1 E:PHE100 3.8 27.0 1.0 HD23 E:LEU19 3.8 46.4 1.0 CB E:GLU155 3.9 25.6 1.0 C E:LEU152 3.9 19.3 1.0 N E:TYR156 4.0 20.1 1.0 HD21 E:LEU152 4.0 39.9 1.0 CG E:GLU155 4.0 24.9 1.0 CA E:LEU152 4.1 19.5 1.0 C2 E:4L7402 4.1 32.8 0.8 CD2 E:LEU152 4.1 28.2 1.0 CB E:LEU152 4.1 20.0 1.0 CB E:TYR156 4.2 23.6 1.0 HA E:TYR156 4.2 33.8 1.0 C3 E:4L7402 4.3 27.1 1.0 CA E:TYR156 4.4 25.1 1.0 OE2 E:GLU155 4.4 33.4 1.0 HE2 E:PHE18 4.4 46.8 1.0 HB3 E:TYR156 4.5 30.1 1.0 HB2 E:GLU155 4.5 30.5 1.0 C E:GLU155 4.6 21.9 1.0 CE2 E:PHE100 4.7 24.6 1.0 CG E:LEU152 4.7 21.7 1.0 CD2 E:LEU19 4.8 35.2 1.0 HZ1 E:LYS292 4.8 38.8 1.0 CA E:GLU155 4.8 26.2 1.0 HD22 E:LEU152 4.9 39.9 1.0 HB2 E:LEU152 4.9 23.1 1.0 HD22 E:LEU19 4.9 46.4 1.0 HE2 E:PHE100 4.9 30.0 1.0 HG3 E:GLU155 5.0 28.1 1.0 HD12 E:LEU152 5.0 28.4 1.0 HD1 E:TYR156 5.0 31.4 1.0

B.S.Lauber, L.A.Hardegger, A.K.Asraful, B.A.Lund, O.Dumele, M.Harder, B.Kuhn, R.A.Engh, F.Diederich. Addressing the Glycine-Rich Loop of Protein Kinases By A Multi-Facetted Interaction Network: Inhibition of Pka and A Pkb Mimic. Chemistry V. 22 211 2016.
ISSN: ISSN 0947-6539
PubMed: 26578105
DOI: 10.1002/CHEM.201503552