Chlorine in PDB 4ehv: Human P38 Map Kinase in Complex with Np-F10 and RL87

All present enzymatic activity of Human P38 Map Kinase in Complex with Np-F10 and RL87:
2.7.11.24;

The structure of Human P38 Map Kinase in Complex with Np-F10 and RL87, PDB code: 4ehv was solved by B.Over, C.Gruetter, H.Waldmann, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.00 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.830, 75.110, 77.570, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 25.2

The binding sites of Chlorine atom in the Human P38 Map Kinase in Complex with Np-F10 and RL87 (pdb code 4ehv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human P38 Map Kinase in Complex with Np-F10 and RL87, PDB code: 4ehv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human P38 Map Kinase in Complex with Np-F10 and RL87


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human P38 Map Kinase in Complex with Np-F10 and RL87 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:23.1 occ:1.00 CL1 A:0SJ401 0.0 23.1 1.0 CAS A:0SJ401 1.7 21.2 1.0 CAK A:0SJ401 2.7 21.0 1.0 CAJ A:0SJ401 2.7 21.7 1.0 CB A:ASP168 3.8 21.6 1.0 CA A:ASP168 4.0 21.7 1.0 CAH A:0SJ401 4.0 21.3 1.0 CAI A:0SJ401 4.0 20.6 1.0 CB A:LEU74 4.1 13.0 1.0 CD2 A:LEU75 4.2 17.2 1.0 CG A:MET78 4.3 15.8 1.0 CE A:MET78 4.3 18.1 1.0 N A:ASP168 4.4 19.8 1.0 CG2 A:ILE84 4.4 19.2 1.0 CG A:LEU75 4.5 15.3 1.0 C A:LEU74 4.5 13.1 1.0 N A:LEU75 4.5 13.1 1.0 CAR A:0SJ401 4.5 21.1 1.0 O A:LEU74 4.6 12.7 1.0 CA A:LEU75 4.7 13.7 1.0 C A:LEU167 4.9 17.6 1.0 CA A:LEU74 4.9 12.8 1.0 CG A:ASP168 5.0 22.7 1.0

Chlorine binding site 2 out of 3 in the Human P38 Map Kinase in Complex with Np-F10 and RL87


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human P38 Map Kinase in Complex with Np-F10 and RL87 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:15.5 occ:0.50 CL1 A:0SJ402 0.0 15.5 0.5 CAS A:0SJ402 1.7 17.0 0.5 CD1 A:ILE193 2.3 25.2 0.5 CAJ A:0SJ402 2.7 18.0 0.5 CAK A:0SJ402 2.7 17.8 0.5 O A:HOH508 3.4 18.9 1.0 CG2 A:VAL204 3.6 15.7 1.0 CG1 A:ILE193 3.6 25.3 0.5 CG1 A:ILE193 3.7 27.1 0.5 O A:HOH557 3.7 18.4 1.0 O A:ARG149 3.7 16.7 1.0 CB A:VAL204 3.7 15.6 1.0 NE A:ARG189 3.8 26.5 1.0 CA A:ARG149 4.0 15.9 1.0 CAH A:0SJ402 4.0 19.4 0.5 CAI A:0SJ402 4.0 19.0 0.5 CB A:ARG149 4.2 16.5 1.0 C A:ARG149 4.2 16.0 1.0 CG1 A:VAL204 4.3 15.7 1.0 CD A:ARG189 4.3 25.4 1.0 CG A:ARG149 4.4 18.3 1.0 CD1 A:ILE193 4.4 26.9 0.5 CZ A:ARG189 4.4 27.6 1.0 CAR A:0SJ402 4.5 19.4 0.5 NH2 A:ARG189 4.5 28.3 1.0 CB A:ILE193 4.6 27.3 0.5 CG2 A:ILE193 4.6 27.9 0.5 CG2 A:ILE193 4.7 25.7 0.5 CB A:ILE193 4.7 25.1 0.5 O A:HOH501 4.9 13.8 1.0

Chlorine binding site 3 out of 3 in the Human P38 Map Kinase in Complex with Np-F10 and RL87


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human P38 Map Kinase in Complex with Np-F10 and RL87 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:16.0 occ:0.50 CL1 A:0SJ404 0.0 16.0 0.5 CAS A:0SJ404 1.7 15.6 0.5 CAJ A:0SJ404 2.7 15.2 0.5 CAK A:0SJ404 2.7 15.9 0.5 CD1 A:TYR258 3.8 29.7 1.0 CB A:TYR258 3.8 28.1 1.0 CG A:TYR258 3.8 28.6 1.0 CAH A:0SJ404 4.0 15.7 0.5 CAI A:0SJ404 4.0 15.5 0.5 CA A:ALA255 4.0 22.4 1.0 CD2 A:LEU195 4.2 29.8 0.5 O A:SER254 4.3 22.6 1.0 N A:ALA255 4.5 22.6 1.0 CAR A:0SJ404 4.5 15.2 0.5 CE1 A:TYR258 4.5 30.0 1.0 CB A:ALA255 4.5 22.7 1.0 O A:MET194 4.6 22.2 0.5 C A:SER254 4.6 22.7 1.0 CD2 A:TYR258 4.7 30.0 1.0 O A:LEU195 4.9 29.0 0.5

B.Over, S.Wetzel, C.Grutter, Y.Nakai, S.Renner, D.Rauh, H.Waldmann. Natural-Product-Derived Fragments For Fragment-Based Ligand Discovery. Nat Chem V. 5 21 2012.
ISSN: ISSN 1755-4349
PubMed: 23247173
DOI: 10.1038/NCHEM.1506