Atomistry » Chlorine » PDB 5qtl-5r9b » 5r90
Atomistry »
  Chlorine »
    PDB 5qtl-5r9b »
      5r90 »

Chlorine in PDB 5r90: Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha

Enzymatic activity of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A 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 N11145A in Complex with Map Kinase P38-Alpha, PDB code: 5r90 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) 29.22 / 1.62
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.822, 86.119, 126.733, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 19.8

Other elements in 5r90:

The structure of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha (pdb code 5r90). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha, PDB code: 5r90:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5r90

Go back to Chlorine Binding Sites List in 5r90
Chlorine binding site 1 out of 3 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:40.8
occ:1.00
 O A:HOH848 2.7 34.0 1.0
O A:HOH625 3.0 32.0 1.0
N A:ARG23 3.1 21.5 1.0
O A:HOH793 3.1 37.1 1.0
N A:GLU22 3.5 24.5 1.0
CB A:ARG23 3.7 27.7 1.0
CB A:PRO6 3.7 33.3 1.0
CB A:PRO21 3.8 20.0 1.0
CA A:ARG23 3.9 22.6 1.0
C A:GLU22 3.9 22.8 1.0
CB A:GLU22 4.0 25.3 1.0
CA A:GLU22 4.0 24.5 1.0
CG A:ARG23 4.1 23.7 1.0
C A:PRO21 4.1 22.1 1.0
CA A:PRO21 4.3 22.2 1.0
O A:THR7 4.4 28.9 1.0
CD A:ARG23 4.4 23.9 1.0
O A:HOH758 4.7 33.1 1.0
CA A:PRO6 4.7 33.2 1.0
O A:PRO21 4.8 21.7 1.0
CG A:PRO6 4.8 36.1 1.0
N A:THR7 4.9 27.7 1.0
CG A:GLU22 4.9 26.1 1.0

Chlorine binding site 2 out of 3 in 5r90

Go back to Chlorine Binding Sites List in 5r90
Chlorine binding site 2 out of 3 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:40.0
occ:1.00
 N A:ASP101 3.2 30.1 1.0
N A:ASN100 3.2 30.0 1.0
OG1 A:THR91 3.4 26.8 1.0
CB A:ALA93 3.6 27.0 1.0
O A:GLU98 3.7 36.3 1.0
N A:ALA93 3.8 28.4 1.0
CB A:ASP101 3.9 28.6 1.0
CA A:ASN100 3.9 30.7 1.0
CG A:PRO92 4.0 31.2 1.0
C A:ASN100 4.0 33.4 1.0
CA A:ASP101 4.0 30.6 1.0
CD A:PRO92 4.1 25.0 1.0
CA A:ALA93 4.1 28.5 1.0
O A:ASP101 4.1 26.9 1.0
CB A:ASN100 4.2 38.6 1.0
C A:PHE99 4.2 37.4 1.0
CA A:PHE99 4.3 32.8 1.0
OD2 A:ASP101 4.5 40.0 1.0
CG A:ASP101 4.5 41.3 1.0
N A:PRO92 4.6 26.2 1.0
C A:ASP101 4.6 21.1 1.0
C A:PRO92 4.6 31.3 1.0
C A:GLU98 4.7 40.4 1.0
CD1 A:PHE99 4.8 24.7 1.0
CB A:THR91 4.8 26.3 1.0
ND2 A:ASN100 4.8 50.8 1.0
CB A:PRO92 5.0 26.0 1.0
N A:PHE99 5.0 35.7 1.0
CA A:PRO92 5.0 27.2 1.0

Chlorine binding site 3 out of 3 in 5r90

Go back to Chlorine Binding Sites List in 5r90
Chlorine binding site 3 out of 3 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment N11145A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:33.7
occ:1.00
 O A:HOH642 3.0 30.9 1.0
OG A:SER154 3.2 23.9 1.0
N A:SER154 3.3 22.6 1.0
CB A:SER154 3.5 22.2 1.0
O A:HOH778 3.5 45.7 1.0
CD A:PRO153 3.7 19.0 1.0
ND2 A:ASN114 3.7 43.8 1.0
N A:PRO153 3.8 18.0 1.0
CG A:LYS152 3.9 19.8 1.0
CD A:LYS152 3.9 23.1 1.0
CB A:LYS152 3.9 20.2 1.0
CA A:SER154 4.0 24.7 1.0
CB A:PRO153 4.2 19.6 1.0
C A:PRO153 4.2 22.5 1.0
CA A:PRO153 4.3 17.5 1.0
CB A:ALA184 4.3 23.8 1.0
CG A:PRO153 4.4 21.5 1.0
C A:LYS152 4.4 19.1 1.0
CE1 A:TYR188 4.4 19.1 1.0
OD1 A:ASN114 4.4 48.7 1.0
CG A:ASN114 4.5 41.0 1.0
CE A:LYS152 4.7 27.4 1.0
CA A:LYS152 4.8 18.4 1.0
OH A:TYR188 4.8 21.4 1.0
CZ A:TYR188 4.9 21.2 1.0
O A:HOH511 5.0 41.2 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: Sat Jul 12 07:49:41 2025

Last articles

Mg in 7FSA
Mg in 7FS9
Mg in 7FS7
Mg in 7FS8
Mg in 7FS6
Mg in 7FS5
Mg in 7FS3
Mg in 7FS4
Mg in 7FS2
Mg in 7FS1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy