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Chlorine in PDB 6so2: Fragment N13460A in Complex with Map Kinase P38-Alpha

Enzymatic activity of Fragment N13460A in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment N13460A in Complex with Map Kinase P38-Alpha:
2.7.11.24;

Protein crystallography data

The structure of Fragment N13460A in Complex with Map Kinase P38-Alpha, PDB code: 6so2 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) 71.47 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.053, 85.991, 128.528, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 19.3

Other elements in 6so2:

The structure of Fragment N13460A 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 N13460A in Complex with Map Kinase P38-Alpha (pdb code 6so2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Fragment N13460A in Complex with Map Kinase P38-Alpha, PDB code: 6so2:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6so2

Go back to Chlorine Binding Sites List in 6so2
Chlorine binding site 1 out of 5 in the Fragment N13460A 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 N13460A 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:HOH811 2.8 31.0 1.0
O A:HOH674 2.9 30.8 1.0
N A:ARG23 3.1 24.9 1.0
O A:HOH767 3.1 37.3 1.0
N A:GLU22 3.5 23.1 1.0
CB A:ARG23 3.6 29.3 1.0
CB A:PRO6 3.8 34.8 1.0
CA A:ARG23 3.9 24.5 1.0
C A:GLU22 3.9 23.3 1.0
CB A:GLU22 3.9 22.0 1.0
CB A:PRO21 3.9 22.1 1.0
CA A:GLU22 3.9 24.0 1.0
CG A:ARG23 4.1 27.9 1.0
C A:PRO21 4.1 22.0 1.0
CA A:PRO21 4.4 22.2 1.0
CD A:ARG23 4.5 25.5 1.0
O A:THR7 4.5 26.1 1.0
O A:PRO21 4.8 21.2 1.0
CG A:GLU22 4.8 28.1 1.0
O A:HOH707 4.9 31.9 1.0
CG A:PRO6 4.9 35.4 1.0
CA A:PRO6 4.9 33.5 1.0
N A:THR7 4.9 26.8 1.0
OE1 A:GLU22 5.0 28.1 1.0
O A:GLU22 5.0 24.6 1.0

Chlorine binding site 2 out of 5 in 6so2

Go back to Chlorine Binding Sites List in 6so2
Chlorine binding site 2 out of 5 in the Fragment N13460A 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 N13460A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:41.9
occ:1.00
 N A:ASN100 3.2 32.2 1.0
N A:ASP101 3.2 28.0 1.0
OG1 A:THR91 3.5 27.0 1.0
O A:GLU98 3.6 39.6 1.0
CB A:ALA93 3.7 31.5 1.0
N A:ALA93 3.8 28.7 1.0
CA A:ASN100 3.9 36.5 1.0
CB A:ASP101 4.0 30.5 1.0
C A:ASN100 4.0 32.3 1.0
CG A:PRO92 4.0 31.2 1.0
CB A:ASN100 4.1 42.0 1.0
CA A:ASP101 4.1 27.5 1.0
C A:PHE99 4.2 34.4 1.0
CA A:ALA93 4.2 34.3 1.0
CD A:PRO92 4.2 28.7 1.0
CA A:PHE99 4.2 32.9 1.0
O A:ASP101 4.2 25.4 1.0
OD2 A:ASP101 4.3 41.1 1.0
CG A:ASP101 4.4 36.4 1.0
N A:PRO92 4.6 25.3 1.0
C A:GLU98 4.6 38.9 1.0
C A:PRO92 4.7 32.6 1.0
C A:ASP101 4.7 24.4 1.0
CD1 A:PHE99 4.8 29.7 1.0
CB A:PRO92 4.9 26.9 1.0
CB A:THR91 4.9 26.3 1.0
N A:PHE99 4.9 35.1 1.0
CG A:ASN100 5.0 45.7 1.0
ND2 A:ASN100 5.0 48.0 1.0

Chlorine binding site 3 out of 5 in 6so2

Go back to Chlorine Binding Sites List in 6so2
Chlorine binding site 3 out of 5 in the Fragment N13460A 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 N13460A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:42.5
occ:0.81
 O A:HOH536 3.0 36.4 1.0
O A:HOH547 3.0 37.2 1.0
N A:GLY85 3.3 24.9 1.0
CE A:LYS165 3.5 40.1 1.0
CD A:LYS165 3.8 34.6 1.0
CD2 A:HIS107 3.8 38.6 1.0
CD1 A:ILE84 3.9 37.0 1.0
NZ A:LYS165 3.9 40.8 1.0
CA A:GLY85 4.1 28.2 1.0
O A:VAL83 4.1 21.2 1.0
CA A:ILE84 4.1 25.7 1.0
C A:ILE84 4.2 25.0 1.0
O A:GLY85 4.4 26.7 1.0
CG A:HIS107 4.6 37.2 1.0
C A:GLY85 4.6 25.5 1.0
CB A:HIS107 4.7 34.6 1.0
O A:HOH773 4.7 41.4 1.0
CG1 A:ILE84 4.8 30.1 1.0
NE2 A:HIS107 4.8 40.6 1.0
O A:HOH581 4.9 23.3 1.0
C A:VAL83 5.0 20.3 1.0

Chlorine binding site 4 out of 5 in 6so2

Go back to Chlorine Binding Sites List in 6so2
Chlorine binding site 4 out of 5 in the Fragment N13460A 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 N13460A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:31.6
occ:0.60
 O A:HOH654 2.9 36.8 1.0
N A:ASP324 2.9 22.6 1.0
CB A:ASP324 3.5 21.3 1.0
NH2 A:ARG73 3.6 26.0 1.0
O A:PRO322 3.7 23.0 1.0
CA A:TYR323 3.7 21.3 1.0
C A:TYR323 3.8 23.4 1.0
CA A:ASP324 3.8 20.9 1.0
CD1 A:TYR323 4.1 27.3 1.0
O A:HOH506 4.4 35.4 1.0
O A:HOH785 4.4 44.2 1.0
O A:ASP324 4.5 24.0 1.0
C A:PRO322 4.5 19.5 1.0
N A:TYR323 4.5 20.5 1.0
C A:ASP324 4.6 24.4 1.0
CE1 A:HIS77 4.6 27.3 1.0
O A:HOH794 4.7 32.3 1.0
ND1 A:HIS77 4.7 23.5 1.0
CB A:TYR323 4.8 20.7 1.0
CZ A:ARG73 4.8 24.0 1.0
CE1 A:TYR323 4.8 28.2 1.0
CG A:TYR323 4.9 23.7 1.0
CG A:ASP324 5.0 27.0 1.0

Chlorine binding site 5 out of 5 in 6so2

Go back to Chlorine Binding Sites List in 6so2
Chlorine binding site 5 out of 5 in the Fragment N13460A 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 N13460A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:28.0
occ:0.71
 O A:HOH661 2.9 37.2 1.0
O A:HOH648 3.0 30.3 1.0
OG A:SER154 3.2 24.1 1.0
N A:SER154 3.2 21.4 1.0
CB A:SER154 3.4 24.0 1.0
ND2 A:ASN114 3.5 37.1 1.0
CD A:PRO153 3.7 20.5 1.0
N A:PRO153 3.7 19.8 1.0
CG A:LYS152 3.8 23.5 1.0
CB A:LYS152 3.9 22.5 1.0
CD A:LYS152 3.9 25.1 1.0
CA A:SER154 3.9 21.2 1.0
C A:PRO153 4.2 22.6 1.0
CB A:PRO153 4.2 20.5 1.0
CA A:PRO153 4.2 19.8 1.0
CB A:ALA184 4.3 24.6 1.0
C A:LYS152 4.3 23.3 1.0
CG A:ASN114 4.4 40.0 1.0
CG A:PRO153 4.4 20.7 1.0
CE1 A:TYR188 4.4 18.6 1.0
OD1 A:ASN114 4.4 47.5 1.0
O A:HOH790 4.6 44.0 1.0
CA A:LYS152 4.7 20.1 1.0
CE A:LYS152 4.7 25.4 1.0
OH A:TYR188 4.9 20.4 1.0
CZ A:TYR188 4.9 18.8 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 15:03:22 2024

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