Atomistry » Chlorine » PDB 6sip-6sr1 » 6so4
Atomistry »
  Chlorine »
    PDB 6sip-6sr1 »
      6so4 »

Chlorine in PDB 6so4: Fragment RZ132 in Complex with Map Kinase P38-Alpha

Enzymatic activity of Fragment RZ132 in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment RZ132 in Complex with Map Kinase P38-Alpha:
2.7.11.24;

Protein crystallography data

The structure of Fragment RZ132 in Complex with Map Kinase P38-Alpha, PDB code: 6so4 was solved by C.E.Nichols, G.F.De Nicola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.07 / 1.51
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.784, 86.323, 126.699, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 22.8

Other elements in 6so4:

The structure of Fragment RZ132 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 Fragment RZ132 in Complex with Map Kinase P38-Alpha (pdb code 6so4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Fragment RZ132 in Complex with Map Kinase P38-Alpha, PDB code: 6so4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6so4

Go back to Chlorine Binding Sites List in 6so4
Chlorine binding site 1 out of 6 in the Fragment RZ132 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 Fragment RZ132 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:HOH774 2.7 29.6 1.0
O A:HOH635 3.0 28.8 1.0
O A:HOH737 3.0 32.4 1.0
N A:ARG23 3.1 18.7 1.0
N A:GLU22 3.4 20.3 1.0
CB A:ARG23 3.6 24.1 1.0
CB A:PRO6 3.7 32.8 1.0
CB A:PRO21 3.7 18.8 1.0
CA A:ARG23 3.9 22.5 1.0
C A:GLU22 3.9 19.4 1.0
CA A:GLU22 4.0 22.0 1.0
CB A:GLU22 4.0 19.8 1.0
CG A:ARG23 4.0 22.6 1.0
C A:PRO21 4.0 20.0 1.0
CA A:PRO21 4.3 18.7 1.0
CD A:ARG23 4.4 22.1 1.0
O A:THR7 4.4 24.4 1.0
O A:HOH704 4.7 28.5 1.0
CA A:PRO6 4.7 28.9 1.0
CG A:PRO6 4.8 34.3 1.0
O A:PRO21 4.8 19.2 1.0
CG A:GLU22 4.9 22.8 1.0
N A:THR7 4.9 26.9 1.0

Chlorine binding site 2 out of 6 in 6so4

Go back to Chlorine Binding Sites List in 6so4
Chlorine binding site 2 out of 6 in the Fragment RZ132 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 Fragment RZ132 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:37.6
occ:1.00
 N A:ASN100 3.2 26.0 1.0
N A:ASP101 3.2 24.8 1.0
OG1 A:THR91 3.4 24.1 1.0
O A:GLU98 3.6 36.2 1.0
CB A:ALA93 3.7 24.9 1.0
CA A:ASN100 3.9 27.2 1.0
N A:ALA93 3.9 26.2 1.0
CB A:ASP101 3.9 29.1 1.0
C A:ASN100 4.0 29.7 1.0
CB A:ASN100 4.0 33.0 1.0
CA A:ASP101 4.0 27.7 1.0
CG A:PRO92 4.1 26.7 1.0
CD A:PRO92 4.1 21.5 1.0
C A:PHE99 4.1 33.7 1.0
O A:ASP101 4.2 24.5 1.0
CA A:ALA93 4.2 27.6 1.0
CA A:PHE99 4.2 27.1 1.0
OD2 A:ASP101 4.5 36.0 1.0
CG A:ASP101 4.5 36.2 1.0
C A:ASP101 4.6 20.1 1.0
C A:GLU98 4.6 37.3 1.0
N A:PRO92 4.7 20.4 1.0
OD1 A:ASN100 4.7 48.0 1.0
C A:PRO92 4.7 28.1 1.0
CD1 A:PHE99 4.7 25.4 1.0
CG A:ASN100 4.8 44.0 1.0
CB A:THR91 4.8 21.3 1.0
N A:PHE99 4.9 30.7 1.0

Chlorine binding site 3 out of 6 in 6so4

Go back to Chlorine Binding Sites List in 6so4
Chlorine binding site 3 out of 6 in the Fragment RZ132 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 Fragment RZ132 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:38.3
occ:0.68
 O A:HOH511 2.9 35.4 1.0
O A:HOH524 3.0 37.6 1.0
N A:GLY85 3.2 24.1 1.0
CE A:LYS165 3.6 32.2 1.0
CD2 A:HIS107 3.8 40.6 1.0
CD A:LYS165 3.8 28.4 1.0
NZ A:LYS165 3.9 35.1 1.0
O A:VAL83 4.0 19.6 1.0
CA A:GLY85 4.0 25.8 1.0
CA A:ILE84 4.1 21.5 1.0
C A:ILE84 4.1 21.6 1.0
O A:GLY85 4.3 23.1 1.0
O A:HOH747 4.4 42.4 1.0
C A:GLY85 4.5 22.8 1.0
CG A:HIS107 4.5 32.7 1.0
CB A:HIS107 4.7 28.1 1.0
O A:HOH605 4.7 20.6 1.0
CG1 A:ILE84 4.8 27.4 1.0
NE2 A:HIS107 4.8 38.2 1.0
C A:VAL83 4.8 17.7 1.0
N A:ILE84 4.9 18.4 1.0

Chlorine binding site 4 out of 6 in 6so4

Go back to Chlorine Binding Sites List in 6so4
Chlorine binding site 4 out of 6 in the Fragment RZ132 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 Fragment RZ132 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:26.9
occ:0.60
 O A:HOH583 3.0 32.7 1.0
N A:ASP324 3.0 20.7 1.0
NH2 A:ARG73 3.5 20.2 1.0
CB A:ASP324 3.6 20.4 1.0
CA A:TYR323 3.7 18.7 1.0
O A:PRO322 3.8 21.6 1.0
C A:TYR323 3.9 25.1 1.0
CA A:ASP324 3.9 21.4 1.0
CD1 A:TYR323 4.2 22.1 1.0
O A:ASP324 4.5 20.6 1.0
O A:HOH545 4.5 31.1 1.0
N A:TYR323 4.5 19.5 1.0
C A:PRO322 4.6 19.7 1.0
CE1 A:HIS77 4.7 25.3 1.0
ND1 A:HIS77 4.7 24.0 1.0
C A:ASP324 4.7 19.2 1.0
CZ A:ARG73 4.7 20.9 1.0
CB A:TYR323 4.8 20.0 1.0
CG A:TYR323 4.8 19.0 1.0
CE1 A:TYR323 4.9 21.4 1.0

Chlorine binding site 5 out of 6 in 6so4

Go back to Chlorine Binding Sites List in 6so4
Chlorine binding site 5 out of 6 in the Fragment RZ132 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 Fragment RZ132 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:28.0
occ:0.75
 O A:HOH607 3.0 31.0 1.0
OG A:SER154 3.2 20.1 1.0
N A:SER154 3.2 18.9 1.0
CB A:SER154 3.4 22.5 1.0
ND2 A:ASN114 3.6 40.3 1.0
CD A:PRO153 3.7 15.8 1.0
O A:HOH717 3.7 45.0 1.0
N A:PRO153 3.8 16.2 1.0
CG A:LYS152 3.8 20.4 1.0
CB A:LYS152 3.9 18.6 1.0
CA A:SER154 3.9 21.9 1.0
CD A:LYS152 4.0 23.1 1.0
CB A:PRO153 4.1 20.6 1.0
C A:PRO153 4.1 18.3 1.0
CA A:PRO153 4.2 18.0 1.0
C A:LYS152 4.3 17.8 1.0
OD1 A:ASN114 4.4 48.5 1.0
CG A:PRO153 4.4 15.6 1.0
CE1 A:TYR188 4.4 14.8 1.0
CB A:ALA184 4.4 22.5 1.0
CG A:ASN114 4.5 44.2 1.0
CA A:LYS152 4.7 17.6 1.0
CE A:LYS152 4.8 26.8 1.0
OH A:TYR188 4.8 18.2 1.0
CZ A:TYR188 4.9 17.5 1.0
O A:LYS152 5.0 18.6 1.0

Chlorine binding site 6 out of 6 in 6so4

Go back to Chlorine Binding Sites List in 6so4
Chlorine binding site 6 out of 6 in the Fragment RZ132 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 Fragment RZ132 in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:39.2
occ:0.64
 N A:GLN264 3.1 26.2 1.0
CA A:ALA263 3.6 27.5 1.0
C A:ALA263 3.8 25.6 1.0
CB A:ALA263 3.8 28.6 1.0
CG A:GLN264 4.0 30.5 1.0
CB A:GLN264 4.0 27.9 1.0
CA A:GLN264 4.1 22.6 1.0
O A:GLN264 4.6 24.5 1.0
NE2 A:GLN264 4.6 34.0 1.0
CD A:GLN264 4.8 38.9 1.0
C A:GLN264 4.9 24.6 1.0
N A:ALA263 4.9 25.1 1.0
O A:LEU262 5.0 25.8 1.0

Reference:

G.F.De Nicola, C.E.Nichols. Targeting the P38 / TAB1 Interface By Single Fragment in-Crystal Screening and Structure-Based Drug Design. To Be Published.
Page generated: Mon Jul 29 15:03:26 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy