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Chlorine in PDB 6sot: Fragment N11290A in Complex with Map Kinase P38-Alpha

Enzymatic activity of Fragment N11290A in Complex with Map Kinase P38-Alpha

All present enzymatic activity of Fragment N11290A in Complex with Map Kinase P38-Alpha:
2.7.11.24;

Protein crystallography data

The structure of Fragment N11290A in Complex with Map Kinase P38-Alpha, PDB code: 6sot 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) 71.14 / 1.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.001, 85.815, 127.218, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 23.1

Other elements in 6sot:

The structure of Fragment N11290A 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 N11290A in Complex with Map Kinase P38-Alpha (pdb code 6sot). 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 N11290A in Complex with Map Kinase P38-Alpha, PDB code: 6sot:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6sot

Go back to Chlorine Binding Sites List in 6sot
Chlorine binding site 1 out of 5 in the Fragment N11290A 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 N11290A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:37.4
occ:1.00
 O A:HOH772 2.6 27.7 1.0
O A:HOH621 3.0 25.7 1.0
O A:HOH733 3.0 33.0 1.0
N A:ARG23 3.1 18.3 1.0
N A:GLU22 3.4 20.4 1.0
CB A:ARG23 3.7 26.8 1.0
CB A:PRO6 3.7 29.7 1.0
CB A:PRO21 3.8 17.7 1.0
C A:GLU22 3.9 18.3 1.0
CA A:GLU22 3.9 21.5 1.0
CB A:GLU22 3.9 18.6 1.0
CA A:ARG23 3.9 18.9 1.0
C A:PRO21 4.0 18.6 1.0
CG A:ARG23 4.1 21.0 1.0
CA A:PRO21 4.3 16.1 1.0
O A:THR7 4.4 22.4 1.0
CD A:ARG23 4.5 20.2 1.0
CG A:PRO6 4.8 30.7 1.0
CA A:PRO6 4.8 28.3 1.0
CG A:GLU22 4.8 20.5 1.0
O A:PRO21 4.8 18.6 1.0
O A:HOH690 4.9 28.3 1.0
N A:THR7 4.9 22.3 1.0
OE1 A:GLU22 4.9 23.0 1.0
O A:GLU22 5.0 19.3 1.0

Chlorine binding site 2 out of 5 in 6sot

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Chlorine binding site 2 out of 5 in the Fragment N11290A 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 N11290A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:35.8
occ:1.00
 N A:ASP101 3.2 24.5 1.0
N A:ASN100 3.2 25.3 1.0
OG1 A:THR91 3.4 21.4 1.0
O A:GLU98 3.6 33.1 1.0
CB A:ALA93 3.7 23.9 1.0
N A:ALA93 3.8 24.7 1.0
CA A:ASN100 3.9 30.1 1.0
CB A:ASP101 3.9 24.9 1.0
C A:ASN100 4.0 30.2 1.0
CB A:ASN100 4.0 33.9 1.0
CA A:ASP101 4.1 26.7 1.0
CG A:PRO92 4.1 24.2 1.0
CD A:PRO92 4.1 22.1 1.0
CA A:ALA93 4.2 25.6 1.0
C A:PHE99 4.2 30.4 1.0
O A:ASP101 4.2 23.2 1.0
CA A:PHE99 4.2 26.9 1.0
CG A:ASP101 4.4 33.3 1.0
OD2 A:ASP101 4.4 34.4 1.0
ND2 A:ASN100 4.6 40.9 1.0
N A:PRO92 4.6 19.5 1.0
C A:ASP101 4.6 22.0 1.0
C A:GLU98 4.7 33.7 1.0
C A:PRO92 4.7 26.0 1.0
CD1 A:PHE99 4.8 24.0 1.0
CG A:ASN100 4.8 42.8 1.0
CB A:THR91 4.8 20.0 1.0
N A:PHE99 4.9 30.8 1.0
CB A:PRO92 5.0 26.0 1.0

Chlorine binding site 3 out of 5 in 6sot

Go back to Chlorine Binding Sites List in 6sot
Chlorine binding site 3 out of 5 in the Fragment N11290A 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 N11290A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:35.7
occ:0.72
 O A:HOH629 2.9 30.1 1.0
O A:HOH516 3.1 33.9 1.0
N A:GLY85 3.2 20.3 1.0
CE A:LYS165 3.8 34.1 1.0
CD2 A:HIS107 3.8 38.1 1.0
CD A:LYS165 3.9 26.8 1.0
CA A:GLY85 3.9 23.4 1.0
O A:VAL83 4.0 16.8 1.0
C A:ILE84 4.0 19.8 1.0
CA A:ILE84 4.0 19.0 1.0
CD1 A:ILE84 4.1 30.4 1.0
NZ A:LYS165 4.3 36.8 1.0
O A:GLY85 4.3 22.5 1.0
C A:GLY85 4.5 21.7 1.0
O A:HOH741 4.5 37.0 1.0
CG A:HIS107 4.6 33.7 1.0
O A:HOH588 4.7 19.4 1.0
CB A:HIS107 4.8 32.0 1.0
C A:VAL83 4.8 16.2 1.0
CG1 A:ILE84 4.8 24.6 1.0
CE A:MET109 4.8 42.8 1.0
NE2 A:HIS107 4.8 34.7 1.0
N A:ILE84 4.9 15.6 1.0

Chlorine binding site 4 out of 5 in 6sot

Go back to Chlorine Binding Sites List in 6sot
Chlorine binding site 4 out of 5 in the Fragment N11290A 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 N11290A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:28.4
occ:0.63
 O A:HOH646 2.8 28.8 1.0
N A:ASP324 3.0 17.5 1.0
NH2 A:ARG73 3.6 20.3 1.0
CB A:ASP324 3.6 19.5 1.0
O A:PRO322 3.7 18.9 1.0
CA A:TYR323 3.7 16.8 1.0
C A:TYR323 3.9 20.0 1.0
CA A:ASP324 3.9 18.1 1.0
CD1 A:TYR323 4.1 18.2 1.0
O A:HOH752 4.4 35.8 1.0
C A:PRO322 4.5 17.2 1.0
N A:TYR323 4.5 18.7 1.0
O A:HOH535 4.5 25.8 1.0
O A:ASP324 4.6 21.4 1.0
CE1 A:HIS77 4.6 22.3 1.0
ND1 A:HIS77 4.7 19.8 1.0
C A:ASP324 4.7 16.4 1.0
CZ A:ARG73 4.8 21.3 1.0
CB A:TYR323 4.8 17.5 1.0
CE1 A:TYR323 4.8 19.7 1.0
CG A:TYR323 4.8 17.1 1.0

Chlorine binding site 5 out of 5 in 6sot

Go back to Chlorine Binding Sites List in 6sot
Chlorine binding site 5 out of 5 in the Fragment N11290A 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 N11290A in Complex with Map Kinase P38-Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:26.6
occ:0.78
 O A:HOH637 2.9 28.0 1.0
O A:HOH712 3.1 35.4 1.0
N A:SER154 3.2 18.8 1.0
OG A:SER154 3.2 19.8 1.0
CB A:SER154 3.5 20.5 1.0
ND2 A:ASN114 3.6 31.6 1.0
CD A:PRO153 3.6 15.9 1.0
N A:PRO153 3.7 16.2 1.0
CG A:LYS152 3.8 16.2 1.0
CB A:LYS152 3.9 16.1 1.0
CD A:LYS152 3.9 21.3 1.0
CA A:SER154 4.0 19.8 1.0
CB A:PRO153 4.1 20.1 1.0
C A:PRO153 4.1 17.7 1.0
CA A:PRO153 4.2 16.8 1.0
C A:LYS152 4.3 17.7 1.0
CG A:PRO153 4.3 17.6 1.0
CB A:ALA184 4.4 21.2 1.0
CE1 A:TYR188 4.4 14.5 1.0
CG A:ASN114 4.5 35.8 1.0
OD1 A:ASN114 4.5 42.0 1.0
CA A:LYS152 4.7 17.0 1.0
OH A:TYR188 4.8 16.6 1.0
CE A:LYS152 4.8 22.8 1.0
CZ A:TYR188 4.9 15.0 1.0
O A:LYS152 5.0 17.3 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 15:04:58 2024

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