Atomistry » Chlorine » PDB 5qtj-5r9a » 5r96
Atomistry »
  Chlorine »
    PDB 5qtj-5r9a »
      5r96 »

Chlorine in PDB 5r96: Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 in Complex with Map Kinase P38-Alpha

Enzymatic activity of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 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 KCL095 in Complex with Map Kinase P38-Alpha, PDB code: 5r96 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) 29.34 / 1.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.021, 86.170, 127.337, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 20.8

Other elements in 5r96:

The structure of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 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 KCL095 in Complex with Map Kinase P38-Alpha (pdb code 5r96). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 in Complex with Map Kinase P38-Alpha, PDB code: 5r96:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5r96

Go back to Chlorine Binding Sites List in 5r96
Chlorine binding site 1 out of 6 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 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 KCL095 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:38.2
occ:0.87
 CL A:SQ7401 0.0 38.2 0.9
C A:SQ7401 1.7 25.3 0.9
C1 A:SQ7401 2.7 20.5 0.9
C8 A:SQ7401 2.7 26.3 0.9
C1 A:DMS410 3.3 37.6 1.0
O A:HOH621 3.8 37.3 1.0
C2 A:SQ7401 4.0 21.8 0.9
C7 A:SQ7401 4.0 24.0 0.9
C3 A:SQ7401 4.5 23.3 0.9
S A:DMS410 4.6 58.2 1.0
C2 A:DMS410 4.6 46.5 1.0

Chlorine binding site 2 out of 6 in 5r96

Go back to Chlorine Binding Sites List in 5r96
Chlorine binding site 2 out of 6 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 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 KCL095 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:48.1
occ:1.00
 O A:HOH777 2.7 36.6 1.0
O A:HOH618 3.1 34.1 1.0
N A:ARG23 3.1 26.4 1.0
O A:HOH739 3.3 41.6 1.0
N A:GLU22 3.5 25.1 1.0
CB A:ARG23 3.6 30.8 1.0
CB A:PRO6 3.8 36.1 1.0
CB A:PRO21 3.8 26.0 1.0
CA A:ARG23 3.9 23.8 1.0
CG A:ARG23 4.0 29.0 1.0
C A:GLU22 4.0 24.1 1.0
CA A:GLU22 4.0 25.1 1.0
C A:PRO21 4.0 26.4 1.0
CB A:GLU22 4.0 26.1 1.0
CD A:ARG23 4.3 30.0 1.0
CA A:PRO21 4.3 22.2 1.0
O A:THR7 4.5 29.9 1.0
O A:HOH664 4.7 38.2 1.0
O A:PRO21 4.8 22.6 1.0
CA A:PRO6 4.8 35.6 1.0
CG A:PRO6 4.9 34.9 1.0
N A:THR7 4.9 31.4 1.0
CG A:GLU22 5.0 30.1 1.0

Chlorine binding site 3 out of 6 in 5r96

Go back to Chlorine Binding Sites List in 5r96
Chlorine binding site 3 out of 6 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 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 KCL095 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:41.7
occ:1.00
 N A:ASN100 3.2 33.9 1.0
N A:ASP101 3.2 32.1 1.0
OG1 A:THR91 3.5 27.3 1.0
O A:GLU98 3.7 38.0 1.0
CB A:ALA93 3.7 32.9 1.0
CA A:ASN100 3.8 35.9 1.0
CB A:ASP101 3.9 33.0 1.0
N A:ALA93 3.9 31.4 1.0
C A:ASN100 4.0 35.2 1.0
CB A:ASN100 4.0 40.1 1.0
CG A:PRO92 4.0 32.9 1.0
CA A:ASP101 4.0 32.5 1.0
CD A:PRO92 4.1 26.4 1.0
C A:PHE99 4.2 35.9 1.0
CA A:ALA93 4.2 34.4 1.0
O A:ASP101 4.3 29.3 1.0
CA A:PHE99 4.3 31.8 1.0
OD2 A:ASP101 4.3 42.9 1.0
CG A:ASP101 4.4 40.6 1.0
N A:PRO92 4.6 25.5 1.0
C A:ASP101 4.7 25.8 1.0
C A:GLU98 4.7 40.1 1.0
C A:PRO92 4.7 35.5 1.0
CD1 A:PHE99 4.8 29.9 1.0
CB A:THR91 4.9 29.6 1.0
CB A:PRO92 4.9 31.9 1.0
ND2 A:ASN100 4.9 45.0 1.0
N A:PHE99 5.0 35.1 1.0

Chlorine binding site 4 out of 6 in 5r96

Go back to Chlorine Binding Sites List in 5r96
Chlorine binding site 4 out of 6 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 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 4 of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:48.3
occ:1.00
 O A:HOH590 2.8 38.2 1.0
O A:HOH573 3.0 37.9 1.0
N A:GLY85 3.1 26.0 1.0
ND1 A:HIS107 3.8 40.1 1.0
CE A:LYS165 3.8 38.0 1.0
CA A:GLY85 3.8 28.2 1.0
CD A:LYS165 4.0 32.9 1.0
O A:VAL83 4.0 23.2 1.0
CD1 A:ILE84 4.0 39.2 1.0
C A:ILE84 4.0 27.5 1.0
CA A:ILE84 4.1 24.4 1.0
NZ A:LYS165 4.2 39.5 1.0
O A:GLY85 4.3 28.2 1.0
O A:HOH754 4.3 40.5 1.0
C A:GLY85 4.4 26.6 1.0
CE1 A:HIS107 4.6 40.5 1.0
O A:HOH595 4.7 23.6 1.0
CG A:HIS107 4.7 38.0 1.0
CB A:HIS107 4.8 36.2 1.0
C A:VAL83 4.8 20.3 1.0
CG1 A:ILE84 4.9 33.4 1.0
CE A:MET109 4.9 45.2 1.0
N A:ILE84 4.9 21.8 1.0

Chlorine binding site 5 out of 6 in 5r96

Go back to Chlorine Binding Sites List in 5r96
Chlorine binding site 5 out of 6 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 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 5 of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:40.5
occ:1.00
 O A:HOH624 2.7 33.3 1.0
N A:ASP324 3.0 23.3 1.0
NH2 A:ARG73 3.6 25.4 1.0
CB A:ASP324 3.7 25.0 1.0
O A:PRO322 3.7 21.5 1.0
CA A:TYR323 3.7 22.0 1.0
C A:TYR323 3.9 23.6 1.0
CA A:ASP324 4.0 25.0 1.0
CD1 A:TYR323 4.1 25.2 1.0
CE1 A:HIS77 4.4 27.3 1.0
O A:HOH534 4.4 29.0 1.0
C A:PRO322 4.5 22.9 1.0
ND1 A:HIS77 4.5 27.1 1.0
N A:TYR323 4.5 22.0 1.0
O A:ASP324 4.6 28.7 1.0
CB A:TYR323 4.8 21.9 1.0
CG A:TYR323 4.8 22.4 1.0
C A:ASP324 4.8 24.7 1.0
CZ A:ARG73 4.8 26.1 1.0
CE1 A:TYR323 4.8 29.0 1.0

Chlorine binding site 6 out of 6 in 5r96

Go back to Chlorine Binding Sites List in 5r96
Chlorine binding site 6 out of 6 in the Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 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 6 of Pandda Analysis Group Deposition FORM1 Map Kinase P38-Alpha -- Fragment KCL095 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:28.8
occ:0.71
 O A:HOH613 3.0 31.9 1.0
OG A:SER154 3.2 23.9 1.0
N A:SER154 3.2 22.4 1.0
O A:HOH719 3.3 41.0 1.0
CB A:SER154 3.5 26.5 1.0
ND2 A:ASN114 3.5 41.0 1.0
CD A:PRO153 3.6 23.2 1.0
N A:PRO153 3.7 20.6 1.0
CG A:LYS152 3.8 24.0 1.0
CD A:LYS152 3.9 25.6 1.0
CB A:LYS152 3.9 23.2 1.0
CA A:SER154 4.0 24.0 1.0
C A:PRO153 4.1 24.0 1.0
CB A:PRO153 4.1 26.2 1.0
CA A:PRO153 4.2 20.7 1.0
C A:LYS152 4.3 22.2 1.0
CG A:PRO153 4.3 25.1 1.0
CE1 A:TYR188 4.4 21.6 1.0
CB A:ALA184 4.4 24.7 1.0
OD1 A:ASN114 4.4 53.0 1.0
CG A:ASN114 4.4 45.0 1.0
CE A:LYS152 4.6 29.0 1.0
CA A:LYS152 4.7 22.1 1.0
OH A:TYR188 4.8 23.6 1.0
CZ A:TYR188 4.9 22.5 1.0
O A:LYS152 5.0 22.8 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 07:51:19 2025

Last articles

Cl in 6OL6
Cl in 6OK4
Cl in 6OGO
Cl in 6OK0
Cl in 6OHP
Cl in 6OI9
Cl in 6OIK
Cl in 6OID
Cl in 6OI8
Cl in 6OGN
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy