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Chlorine in PDB 3gc9: The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor

Enzymatic activity of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor

All present enzymatic activity of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor:
2.7.11.24;

Protein crystallography data

The structure of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 3gc9 was solved by G.Scapin, S.B.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.184, 158.823, 60.874, 90.00, 91.59, 90.00
R / Rfree (%) 22.2 / 27.5

Other elements in 3gc9:

The structure of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor (pdb code 3gc9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 3gc9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3gc9

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Chlorine binding site 1 out of 6 in the The Structure of P38BETA C119S, C162S 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 The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl365

b:33.3
occ:1.00
 CL8 A:B45365 0.0 33.3 1.0
C2 A:B45365 1.7 32.1 1.0
C1 A:B45365 2.7 31.7 1.0
C3 A:B45365 2.7 31.9 1.0
N9 A:B45365 3.0 29.8 1.0
C10 A:B45365 3.3 28.5 1.0
C14 A:B45365 3.5 29.2 1.0
CG1 A:VAL38 3.5 31.7 1.0
O15 A:B45365 3.6 26.9 1.0
CG2 A:VAL30 3.6 39.4 1.0
CB A:ALA51 3.7 30.2 1.0
CD1 A:LEU108 3.8 30.2 1.0
N11 A:B45365 3.9 29.0 1.0
C4 A:B45365 4.0 32.1 1.0
C6 A:B45365 4.0 31.4 1.0
C19 A:B45365 4.0 27.0 1.0
C13 A:B45365 4.2 29.6 1.0
C5 A:B45365 4.5 31.7 1.0
C12 A:B45365 4.5 28.6 1.0
O A:CYS39 4.5 29.3 1.0
CA A:ALA51 4.6 31.0 1.0
CB A:VAL30 4.8 38.8 1.0
C A:CYS39 4.9 29.8 1.0
CB A:VAL38 4.9 31.9 1.0
CG1 A:VAL30 4.9 39.4 1.0

Chlorine binding site 2 out of 6 in 3gc9

Go back to Chlorine Binding Sites List in 3gc9
Chlorine binding site 2 out of 6 in the The Structure of P38BETA C119S, C162S 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 The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl365

b:35.4
occ:1.00
 CL7 A:B45365 0.0 35.4 1.0
C4 A:B45365 1.7 32.1 1.0
C3 A:B45365 2.6 31.9 1.0
C5 A:B45365 2.7 31.7 1.0
N9 A:B45365 2.9 29.8 1.0
O A:ALA111 3.4 27.0 1.0
C14 A:B45365 3.5 29.2 1.0
C19 A:B45365 3.6 27.0 1.0
CB A:ALA157 3.6 27.9 1.0
CD1 A:LEU167 3.7 28.9 1.0
C10 A:B45365 3.7 28.5 1.0
C A:ALA111 3.8 27.2 1.0
O15 A:B45365 3.9 26.9 1.0
C2 A:B45365 3.9 32.1 1.0
C6 A:B45365 4.0 31.4 1.0
CA A:ALA157 4.1 28.4 1.0
N A:ASP112 4.2 27.2 1.0
N A:ALA111 4.3 28.1 1.0
O A:HOH574 4.3 33.6 1.0
CB A:ASP112 4.3 26.9 1.0
C1 A:B45365 4.4 31.7 1.0
CA A:ALA111 4.5 27.7 1.0
CA A:ASP112 4.5 26.9 1.0
CB A:MET109 4.6 32.1 1.0
C13 A:B45365 4.6 29.6 1.0
N11 A:B45365 4.7 29.0 1.0
N A:GLY110 4.7 30.7 1.0
CG A:LEU167 4.7 32.1 1.0
C18 A:B45365 4.8 28.4 1.0
CD2 A:LEU167 4.8 29.6 1.0
N A:ALA157 4.9 28.2 1.0
C A:GLY110 4.9 29.1 1.0
OD2 A:ASP112 5.0 30.8 1.0

Chlorine binding site 3 out of 6 in 3gc9

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Chlorine binding site 3 out of 6 in the The Structure of P38BETA C119S, C162S 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 3 of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl365

b:34.3
occ:1.00
 CL26 A:B45365 0.0 34.3 1.0
C25 A:B45365 1.7 31.9 1.0
C24 A:B45365 2.6 31.6 1.0
C20 A:B45365 2.7 29.9 1.0
C16 A:B45365 3.1 28.7 1.0
C12 A:B45365 3.4 28.6 1.0
C13 A:B45365 3.4 29.6 1.0
CB A:LYS53 3.6 30.3 1.0
CB A:ALA51 3.6 30.2 1.0
CG1 A:VAL38 3.7 31.7 1.0
N A:LYS53 3.7 30.0 1.0
C A:VAL52 3.7 30.0 1.0
C A:ALA51 3.8 30.8 1.0
N A:VAL52 3.8 30.6 1.0
OG1 A:THR106 3.8 34.4 1.0
C23 A:B45365 3.9 32.3 1.0
C17 A:B45365 4.0 28.6 1.0
C21 A:B45365 4.0 31.5 1.0
O A:ALA51 4.0 30.9 1.0
CA A:LYS53 4.1 30.5 1.0
O A:VAL52 4.1 29.5 1.0
CA A:VAL52 4.2 30.2 1.0
CG2 A:VAL38 4.2 32.2 1.0
CA A:ALA51 4.3 31.0 1.0
N11 A:B45365 4.4 29.0 1.0
C14 A:B45365 4.4 29.2 1.0
C22 A:B45365 4.5 32.6 1.0
CB A:VAL38 4.5 31.9 1.0
O A:LEU104 4.6 29.3 1.0
CG A:LYS53 4.6 32.8 1.0
CD A:LYS53 4.8 34.4 1.0
C18 A:B45365 4.9 28.4 1.0
F27 A:B45365 5.0 33.4 1.0

Chlorine binding site 4 out of 6 in 3gc9

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Chlorine binding site 4 out of 6 in the The Structure of P38BETA C119S, C162S 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 4 of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl365

b:34.9
occ:1.00
 CL8 B:B45365 0.0 34.9 1.0
C2 B:B45365 1.7 30.4 1.0
C1 B:B45365 2.7 30.2 1.0
C3 B:B45365 2.7 30.5 1.0
N9 B:B45365 3.0 26.6 1.0
C10 B:B45365 3.3 26.4 1.0
O15 B:B45365 3.5 25.1 1.0
CG2 B:VAL30 3.5 39.9 1.0
C14 B:B45365 3.6 27.5 1.0
CB B:ALA51 3.6 29.6 1.0
CD1 B:LEU108 3.6 28.8 1.0
CG1 B:VAL38 3.7 32.6 1.0
C4 B:B45365 3.9 31.5 1.0
C6 B:B45365 4.0 30.0 1.0
N11 B:B45365 4.1 27.0 1.0
C19 B:B45365 4.2 26.2 1.0
C13 B:B45365 4.2 27.9 1.0
C12 B:B45365 4.4 27.4 1.0
O B:CYS39 4.5 30.4 1.0
C5 B:B45365 4.5 31.4 1.0
CA B:ALA51 4.7 28.6 1.0
CB B:VAL30 4.7 39.5 1.0
CG1 B:VAL30 4.8 40.6 1.0
C B:CYS39 4.8 30.9 1.0
N B:SER40 5.0 30.0 1.0

Chlorine binding site 5 out of 6 in 3gc9

Go back to Chlorine Binding Sites List in 3gc9
Chlorine binding site 5 out of 6 in the The Structure of P38BETA C119S, C162S 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 5 of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl365

b:35.3
occ:1.00
 CL7 B:B45365 0.0 35.3 1.0
C4 B:B45365 1.7 31.5 1.0
C5 B:B45365 2.7 31.4 1.0
C3 B:B45365 2.7 30.5 1.0
N9 B:B45365 3.0 26.6 1.0
O B:ALA111 3.2 25.0 1.0
C14 B:B45365 3.6 27.5 1.0
CB B:ALA157 3.6 27.8 1.0
C19 B:B45365 3.6 26.2 1.0
C B:ALA111 3.6 25.6 1.0
CD1 B:LEU167 3.7 30.9 1.0
C10 B:B45365 3.7 26.4 1.0
C6 B:B45365 3.9 30.0 1.0
C2 B:B45365 3.9 30.4 1.0
O15 B:B45365 4.0 25.1 1.0
N B:ASP112 4.1 25.1 1.0
CB B:ASP112 4.2 24.9 1.0
CA B:ALA157 4.2 28.0 1.0
N B:ALA111 4.2 27.0 1.0
CA B:ALA111 4.4 26.3 1.0
CA B:ASP112 4.4 25.2 1.0
C1 B:B45365 4.4 30.2 1.0
O B:HOH641 4.5 35.5 1.0
CG B:LEU167 4.7 31.0 1.0
CD2 B:LEU167 4.7 30.0 1.0
N11 B:B45365 4.7 27.0 1.0
C13 B:B45365 4.7 27.9 1.0
C18 B:B45365 4.8 27.0 1.0
N B:GLY110 4.9 29.1 1.0
C B:GLY110 4.9 27.4 1.0
CB B:MET109 4.9 30.0 1.0

Chlorine binding site 6 out of 6 in 3gc9

Go back to Chlorine Binding Sites List in 3gc9
Chlorine binding site 6 out of 6 in the The Structure of P38BETA C119S, C162S 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 6 of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl365

b:35.2
occ:1.00
 CL26 B:B45365 0.0 35.2 1.0
C25 B:B45365 1.7 31.7 1.0
C24 B:B45365 2.6 31.9 1.0
C20 B:B45365 2.7 30.4 1.0
C16 B:B45365 3.1 28.8 1.0
C13 B:B45365 3.4 27.9 1.0
C12 B:B45365 3.4 27.4 1.0
CB B:LYS53 3.5 28.1 1.0
CG1 B:VAL38 3.5 32.6 1.0
C B:VAL52 3.5 27.1 1.0
N B:LYS53 3.5 27.1 1.0
N B:VAL52 3.7 27.5 1.0
CB B:ALA51 3.7 29.6 1.0
O B:VAL52 3.8 26.5 1.0
C B:ALA51 3.8 28.4 1.0
C23 B:B45365 3.9 32.3 1.0
C17 B:B45365 3.9 26.5 1.0
CA B:LYS53 4.0 27.8 1.0
CA B:VAL52 4.0 27.7 1.0
C21 B:B45365 4.0 31.7 1.0
OG1 B:THR106 4.1 33.4 1.0
O B:ALA51 4.1 27.4 1.0
CG2 B:VAL38 4.3 32.3 1.0
CA B:ALA51 4.4 28.6 1.0
C14 B:B45365 4.4 27.5 1.0
C22 B:B45365 4.5 31.8 1.0
O B:LEU104 4.5 26.9 1.0
CB B:VAL38 4.5 33.4 1.0
N11 B:B45365 4.7 27.0 1.0
CG B:LYS53 4.7 30.4 1.0
C18 B:B45365 4.8 27.0 1.0
F27 B:B45365 5.0 32.5 1.0
CD B:LYS53 5.0 33.9 1.0

Reference:

S.B.Patel, P.M.Cameron, S.J.O'keefe, B.Frantz-Wattley, J.Thompson, E.A.O'neill, T.Tennis, L.Liu, J.W.Becker, G.Scapin. The Three-Dimensional Structure of Map Kinase P38BETA: Different Features of the Atp-Binding Site in P38BETA Compared with P38ALPHA. Acta Crystallogr.,Sect.D V. 65 777 2009.
ISSN: ISSN 0907-4449
PubMed: 19622861
DOI: 10.1107/S090744490901600X
Page generated: Sat Dec 12 09:44:02 2020

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