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Chlorine in PDB 1m7q: Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor

Protein crystallography data

The structure of Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 1m7q was solved by J.E.Stelmach, L.Liu, S.B.Patel, J.V.Pivnichny, G.Scapin, S.Singh, C.E.C.A.Hop, Z.Wang, P.M.Cameron, E.A.Nichols, S.J.O'keefe, E.A.O'neill, D.M.Schmatz, C.D.Schwartz, C.M.Thompson, D.M.Zaller, J.B.Doherty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.516, 87.163, 124.939, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 25.4

Other elements in 1m7q:

The structure of Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor (pdb code 1m7q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 1m7q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 1m7q

Go back to Chlorine Binding Sites List in 1m7q
Chlorine binding site 1 out of 2 in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:47.7
occ:1.00
CL38 A:DQO501 0.0 47.7 1.0
C32 A:DQO501 1.8 52.1 1.0
C31 A:DQO501 2.7 51.8 1.0
C19 A:DQO501 2.9 51.8 1.0
N11 A:DQO501 3.0 53.5 1.0
C12 A:DQO501 3.4 49.9 1.0
C6 A:DQO501 3.6 54.5 1.0
O18 A:DQO501 3.7 49.0 1.0
CD1 A:LEU108 3.9 48.5 1.0
C30 A:DQO501 4.1 53.4 1.0
C5 A:DQO501 4.2 56.3 1.0
CG2 A:VAL30 4.2 60.6 1.0
N13 A:DQO501 4.2 50.2 1.0
C28 A:DQO501 4.2 50.6 1.0
C1 A:DQO501 4.5 53.6 1.0
CG1 A:VAL38 4.6 45.5 1.0
CB A:ALA51 4.6 39.2 1.0
C29 A:DQO501 4.7 53.1 1.0
C14 A:DQO501 4.7 52.7 1.0

Chlorine binding site 2 out of 2 in 1m7q

Go back to Chlorine Binding Sites List in 1m7q
Chlorine binding site 2 out of 2 in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:47.6
occ:1.00
CL39 A:DQO501 0.0 47.6 1.0
C28 A:DQO501 1.7 50.6 1.0
C29 A:DQO501 2.7 53.1 1.0
C19 A:DQO501 2.8 51.8 1.0
CB A:ALA157 3.1 43.2 1.0
N11 A:DQO501 3.2 53.5 1.0
CD2 A:LEU167 3.7 44.0 1.0
C6 A:DQO501 3.7 54.5 1.0
CA A:ALA157 3.8 43.4 1.0
C12 A:DQO501 3.9 49.9 1.0
C5 A:DQO501 3.9 56.3 1.0
O A:ALA111 4.0 58.9 1.0
C30 A:DQO501 4.0 53.4 1.0
C32 A:DQO501 4.2 52.1 1.0
O18 A:DQO501 4.2 49.0 1.0
N A:ALA157 4.3 43.9 1.0
C A:ALA111 4.3 59.0 1.0
CD1 A:LEU167 4.4 46.0 1.0
CB A:ASP112 4.5 51.3 1.0
CA A:ASP112 4.6 52.2 1.0
N A:ASP112 4.6 56.0 1.0
CB A:MET109 4.6 57.4 1.0
C31 A:DQO501 4.6 51.8 1.0
CG A:LEU167 4.7 45.6 1.0
C1 A:DQO501 4.7 53.6 1.0
N13 A:DQO501 4.8 50.2 1.0
C A:LEU156 4.9 41.8 1.0
CG A:MET109 4.9 58.2 1.0
C4 A:DQO501 5.0 59.4 1.0

Reference:

J.E.Stelmach, L.Liu, S.B.Patel, J.V.Pivnichny, G.Scapin, S.Singh, C.E.Hop, Z.Wang, J.R.Strauss, P.M.Cameron, E.A.Nichols, S.J.O'keefe, E.A.O'neill, D.M.Schmatz, C.D.Schwartz, C.M.Thompson, D.M.Zaller, J.B.Doherty. Design and Synthesis of Potent, Orally Bioavailable Dihydroquinazolinone Inhibitors of P38 Map Kinase. Bioorg.Med.Chem.Lett. V. 13 277 2003.
ISSN: ISSN 0960-894X
PubMed: 12482439
DOI: 10.1016/S0960-894X(02)00752-7
Page generated: Sat Dec 12 08:42:30 2020

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