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Bromine in PDB 5r9i: Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment TCJ795 in Complex with Map Kinase P38-Alpha

Enzymatic activity of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment TCJ795 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment TCJ795 in Complex with Map Kinase P38-Alpha:
2.7.11.24;

Protein crystallography data

The structure of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment TCJ795 in Complex with Map Kinase P38-Alpha, PDB code: 5r9i was solved by G.F.De Nicola, C.E.Nichols, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.52 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.853, 87.203, 125.501, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 21.3

Other elements in 5r9i:

The structure of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment TCJ795 in Complex with Map Kinase P38-Alpha also contains other interesting chemical elements:

Chlorine (Cl) 6 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment TCJ795 in Complex with Map Kinase P38-Alpha (pdb code 5r9i). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment TCJ795 in Complex with Map Kinase P38-Alpha, PDB code: 5r9i:

Bromine binding site 1 out of 1 in 5r9i

Go back to Bromine Binding Sites List in 5r9i
Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment TCJ795 in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment TCJ795 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:37.2
occ:0.80
 BR A:SQY401 0.0 37.2 0.8
C7 A:SQY401 1.9 30.2 0.8
C8 A:SQY401 2.8 31.4 0.8
C6 A:SQY401 2.9 28.5 0.8
CB A:LEU104 3.7 22.8 1.0
CB A:THR106 3.7 28.1 1.0
C A:VAL105 3.8 26.9 1.0
CD1 A:LEU86 3.8 29.0 1.0
N A:VAL105 3.9 22.9 1.0
O A:VAL105 4.0 23.8 1.0
N A:THR106 4.0 25.0 1.0
C A:LEU104 4.0 27.2 1.0
CG2 A:THR106 4.0 27.6 1.0
C9 A:SQY401 4.1 32.8 0.8
CD1 A:LEU75 4.2 27.1 1.0
C5 A:SQY401 4.2 33.5 0.8
O A:LEU104 4.3 28.0 1.0
CA A:VAL105 4.3 23.4 1.0
CA A:THR106 4.5 22.5 1.0
CA A:LEU104 4.5 24.7 1.0
CD1 A:ILE84 4.5 33.5 1.0
C4 A:SQY401 4.7 35.3 0.8
OG1 A:THR106 4.8 28.9 1.0
CG A:LEU104 4.8 28.4 1.0
CD1 A:LEU104 4.8 31.6 1.0
CD2 A:LEU75 5.0 29.1 1.0
O A:GLY85 5.0 27.9 1.0

Reference:

C.Nichols, J.Ng, A.Keshu, G.Kelly, M.R.Conte, M.S.Marber, F.Fraternali, G.F.De Nicola. Mining the Pdb For Tractable Cases Where X-Ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated By IL1 Beta-IL1R and P38 Alpha-TAB1 Complexes. J.Med.Chem. V. 63 7559 2020.
ISSN: ISSN 0022-2623
PubMed: 32543856
DOI: 10.1021/ACS.JMEDCHEM.0C00403
Page generated: Thu Jul 11 00:50:15 2024

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