Chlorine in PDB 7un0: Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor

Enzymatic activity of Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor

All present enzymatic activity of Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor:
3.1.3.16; 3.1.3.48;

Protein crystallography data

The structure of Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor, PDB code: 7un0 was solved by Z.T.K.Gannam, H.Jamali, E.Lolis, K.S.Anderson, J.A.Ellman, A.M.Bennett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.55 / 3.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 97.078, 100.045, 135.375, 90, 90, 90
R / Rfree (%) 17.4 / 21.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor (pdb code 7un0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor, PDB code: 7un0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7un0

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Chlorine binding site 1 out of 6 in the Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:84.6
occ:1.00
 CL1 A:NV3500 0.0 84.6 1.0
C18 A:NV3500 1.7 79.3 1.0
C20 A:NV3500 2.7 79.8 1.0
C17 A:NV3500 2.7 75.9 1.0
CE A:MET431 3.4 83.9 1.0
CB A:TYR435 3.9 49.0 1.0
C16 A:NV3500 4.0 72.7 1.0
C21 A:NV3500 4.0 74.7 1.0
CD1 A:LEU455 4.1 55.3 1.0
CG A:TYR435 4.2 68.0 1.0
CG A:MET431 4.2 46.8 1.0
C01 A:NV3500 4.4 47.5 1.0
CD1 A:TYR435 4.4 71.0 1.0
CG A:MET452 4.4 67.6 1.0
C15 A:NV3500 4.5 71.7 1.0
O A:MET431 4.6 60.8 1.0
SD A:MET431 4.7 69.1 1.0
CD1 A:ILE420 4.8 42.1 1.0
CD2 A:TYR435 5.0 72.0 1.0

Chlorine binding site 2 out of 6 in 7un0

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Chlorine binding site 2 out of 6 in the Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:93.3
occ:1.00
 CL1 B:NV3500 0.0 93.3 1.0
C18 B:NV3500 1.7 80.9 1.0
C20 B:NV3500 2.6 78.8 1.0
C17 B:NV3500 2.6 77.2 1.0
CE B:MET431 3.3 75.2 1.0
CB B:TYR435 3.7 58.3 1.0
CG B:MET431 3.8 50.5 1.0
C03 B:NV3500 3.8 53.6 1.0
C16 B:NV3500 3.9 70.1 1.0
C21 B:NV3500 3.9 73.2 1.0
CD1 B:LEU455 4.0 41.6 1.0
CG B:TYR435 4.1 58.1 1.0
O B:MET431 4.1 54.8 1.0
CD1 B:TYR435 4.4 49.4 1.0
SD B:MET431 4.4 67.4 1.0
C15 B:NV3500 4.5 68.0 1.0
CD1 B:ILE420 4.7 37.8 1.0
CG B:MET452 4.8 72.1 1.0
C B:MET431 4.8 58.7 1.0
CG2 B:ILE420 4.9 33.6 1.0
CD2 B:TYR435 4.9 63.3 1.0
CB B:LEU455 4.9 43.9 1.0
CA B:TYR435 4.9 50.2 1.0
CE B:MET452 4.9 74.2 1.0

Chlorine binding site 3 out of 6 in 7un0

Go back to Chlorine Binding Sites List in 7un0
Chlorine binding site 3 out of 6 in the Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl500

b:88.0
occ:1.00
 CL1 C:NV3500 0.0 88.0 1.0
C18 C:NV3500 1.7 83.8 1.0
C20 C:NV3500 2.7 85.0 1.0
C17 C:NV3500 2.7 81.7 1.0
CE C:MET431 3.4 66.5 1.0
CB C:TYR435 3.6 62.2 1.0
C01 C:NV3500 4.0 56.0 1.0
CG C:MET431 4.0 43.8 1.0
C16 C:NV3500 4.0 75.0 1.0
C21 C:NV3500 4.0 76.4 1.0
CD1 C:LEU455 4.0 53.6 1.0
CG C:TYR435 4.1 65.2 1.0
O C:MET431 4.2 56.4 1.0
CD1 C:TYR435 4.2 64.3 1.0
SD C:MET431 4.5 75.3 1.0
C15 C:NV3500 4.5 71.2 1.0
CD1 C:ILE420 4.7 42.2 1.0
CE C:MET452 4.7 73.4 1.0
CA C:TYR435 4.7 56.3 1.0
CG C:MET452 4.8 80.7 1.0
CG2 C:ILE420 4.8 38.7 1.0
C C:MET431 4.9 67.8 1.0
CD2 C:TYR435 4.9 60.4 1.0

Chlorine binding site 4 out of 6 in 7un0

Go back to Chlorine Binding Sites List in 7un0
Chlorine binding site 4 out of 6 in the Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl500

b:85.3
occ:1.00
 CL1 D:NV3500 0.0 85.3 1.0
C18 D:NV3500 1.7 74.6 1.0
C20 D:NV3500 2.7 68.7 1.0
C17 D:NV3500 2.7 61.7 1.0
CE D:MET431 3.4 74.6 1.0
CB D:TYR435 3.8 50.3 1.0
CD1 D:LEU455 3.8 50.1 1.0
C16 D:NV3500 4.0 52.8 1.0
C21 D:NV3500 4.0 64.6 1.0
CG D:MET431 4.1 56.4 1.0
CG D:TYR435 4.1 54.3 1.0
CG D:MET452 4.3 73.6 1.0
CD1 D:TYR435 4.3 54.9 1.0
O D:MET431 4.5 72.3 1.0
C15 D:NV3500 4.6 59.6 1.0
SD D:MET431 4.6 79.4 1.0
CD1 D:ILE420 4.6 49.1 1.0
C01 D:NV3500 4.7 53.6 1.0
C03 D:NV3500 4.7 46.2 1.0
CB D:LEU455 4.9 59.1 1.0
SD D:MET452 4.9 82.1 1.0
CG2 D:ILE420 4.9 46.9 1.0
CD2 D:TYR435 4.9 60.0 1.0
CA D:TYR435 5.0 51.9 1.0
CG D:LEU455 5.0 54.0 1.0

Chlorine binding site 5 out of 6 in 7un0

Go back to Chlorine Binding Sites List in 7un0
Chlorine binding site 5 out of 6 in the Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl500

b:86.3
occ:1.00
 CL1 E:NV3500 0.0 86.3 1.0
C18 E:NV3500 1.7 72.3 1.0
C20 E:NV3500 2.7 73.8 1.0
C17 E:NV3500 2.7 57.3 1.0
CE E:MET431 3.5 80.6 1.0
CB E:TYR435 3.5 53.4 1.0
CG E:MET431 4.0 55.0 1.0
C16 E:NV3500 4.0 69.1 1.0
C21 E:NV3500 4.0 69.9 1.0
CD1 E:LEU455 4.0 54.0 1.0
CG E:TYR435 4.0 55.2 1.0
O E:MET431 4.1 63.5 1.0
CD1 E:TYR435 4.3 58.4 1.0
CD1 E:ILE420 4.4 53.0 1.0
C03 E:NV3500 4.4 57.0 1.0
C15 E:NV3500 4.6 70.2 1.0
SD E:MET431 4.6 76.7 1.0
CG2 E:ILE420 4.7 54.5 1.0
CA E:TYR435 4.7 58.4 1.0
CG E:MET452 4.7 67.1 1.0
C E:MET431 4.9 67.0 1.0
CD2 E:TYR435 4.9 62.3 1.0

Chlorine binding site 6 out of 6 in 7un0

Go back to Chlorine Binding Sites List in 7un0
Chlorine binding site 6 out of 6 in the Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Map Kinase Phosphatase 5 in Complex with 3,3-Dimethyl-1- ((9-Chloro-5,6-Dihydrobenzo[H]Quinazolin-2-Yl)Thio)Butan-2-One, An Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl500

b:83.7
occ:1.00
 CL1 F:NV3500 0.0 83.7 1.0
C18 F:NV3500 1.7 63.9 1.0
C20 F:NV3500 2.7 62.0 1.0
C17 F:NV3500 2.7 72.0 1.0
CE F:MET431 3.4 70.5 1.0
CB F:TYR435 3.8 52.5 1.0
CD1 F:LEU455 3.8 51.5 1.0
CG F:MET431 4.0 52.8 1.0
C16 F:NV3500 4.0 74.1 1.0
C21 F:NV3500 4.0 60.1 1.0
CG F:TYR435 4.2 59.5 1.0
CD1 F:TYR435 4.3 53.7 1.0
O F:MET431 4.3 60.0 1.0
C03 F:NV3500 4.3 49.9 1.0
CG F:MET452 4.5 58.8 1.0
C15 F:NV3500 4.5 64.8 1.0
CD1 F:ILE420 4.5 40.2 1.0
SD F:MET431 4.6 61.6 1.0
C01 F:NV3500 4.6 44.4 1.0
CG2 F:ILE420 4.7 44.0 1.0
CB F:LEU455 4.9 52.9 1.0
CA F:TYR435 4.9 53.0 1.0

Reference:

Z.T.K.Gannam, H.Jamali, O.S.Kweon, J.Herrington, S.R.Shillingford, C.Papini, E.Gentzel, E.Lolis, A.M.Bennett, J.A.Ellman, K.S.Anderson. Defining the Structure-Activity Relationship For A Novel Class of Allosteric MKP5 Inhibitors. Eur.J.Med.Chem. V. 243 14712 2022.
ISSN: ISSN 0223-5234
PubMed: 36116232
DOI: 10.1016/J.EJMECH.2022.114712
Page generated: Tue Jul 30 05:06:37 2024

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