Chlorine in PDB 6npe: C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide

Enzymatic activity of C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide

All present enzymatic activity of C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide:
2.7.10.2;

Protein crystallography data

The structure of C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide, PDB code: 6npe was solved by N.Campobasso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.40 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.713, 95.018, 115.697, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 21.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide (pdb code 6npe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide, PDB code: 6npe:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6npe

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Chlorine binding site 1 out of 4 in the C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:39.1
occ:1.00
 CL1 A:KWD604 0.0 39.1 1.0
C2 A:KWD604 1.7 36.5 1.0
C7 A:KWD604 2.7 32.7 1.0
C3 A:KWD604 2.7 31.5 1.0
CL8 A:KWD604 3.1 36.1 1.0
CB A:ALA363 3.6 26.6 1.0
CE1 A:PHE512 3.6 36.9 1.0
CG2 A:VAL487 3.7 29.9 1.0
CG1 A:VAL487 3.8 29.0 1.0
CA A:LEU360 3.8 26.5 1.0
CD1 A:LEU360 3.9 29.9 1.0
C6 A:KWD604 3.9 33.2 1.0
C4 A:KWD604 4.0 36.5 1.0
CZ A:PHE512 4.1 31.8 1.0
O A:LEU359 4.2 26.1 1.0
N A:LEU360 4.2 26.5 1.0
CB A:VAL487 4.4 25.6 1.0
C5 A:KWD604 4.4 33.9 1.0
CD2 A:LEU448 4.4 28.8 1.0
CD1 A:PHE512 4.5 30.5 1.0
CB A:LEU360 4.5 28.1 1.0
C A:LEU359 4.5 26.9 1.0
O A:LEU360 4.7 22.4 1.0
C A:LEU360 4.8 24.9 1.0
CG A:LEU360 4.9 31.9 1.0

Chlorine binding site 2 out of 4 in 6npe

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Chlorine binding site 2 out of 4 in the C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:36.1
occ:1.00
 CL8 A:KWD604 0.0 36.1 1.0
C7 A:KWD604 1.7 32.7 1.0
C6 A:KWD604 2.7 33.2 1.0
C2 A:KWD604 2.7 36.5 1.0
CL1 A:KWD604 3.1 39.1 1.0
O A:LEU448 3.3 22.3 1.0
CG2 A:ILE451 3.6 24.2 1.0
N A:ALA452 3.9 25.1 1.0
CG1 A:VAL487 3.9 29.0 1.0
CB A:ALA452 3.9 26.8 1.0
CB A:ILE451 3.9 25.7 1.0
C5 A:KWD604 4.0 33.9 1.0
C3 A:KWD604 4.0 31.5 1.0
CD2 A:LEU448 4.0 28.8 1.0
C A:LEU448 4.1 25.1 1.0
CA A:ALA452 4.1 25.9 1.0
CA A:LEU448 4.3 23.7 1.0
CB A:LEU448 4.5 23.8 1.0
C A:ILE451 4.5 29.4 1.0
C4 A:KWD604 4.5 36.5 1.0
CA A:ILE451 4.8 25.0 1.0
CG A:LEU448 4.8 31.0 1.0
CB A:ALA363 4.8 26.6 1.0
CE A:MET491 4.9 25.8 1.0

Chlorine binding site 3 out of 4 in 6npe

Go back to Chlorine Binding Sites List in 6npe
Chlorine binding site 3 out of 4 in the C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl604

b:39.5
occ:1.00
 CL1 B:KWD604 0.0 39.5 1.0
C2 B:KWD604 1.7 39.0 1.0
C7 B:KWD604 2.7 36.4 1.0
C3 B:KWD604 2.7 33.3 1.0
CL8 B:KWD604 3.1 40.5 1.0
CB B:ALA363 3.5 28.1 1.0
CE1 B:PHE512 3.5 29.0 1.0
CA B:LEU360 3.7 23.7 1.0
CD1 B:LEU360 3.8 30.4 1.0
O B:LEU359 3.9 24.1 1.0
C6 B:KWD604 3.9 31.8 1.0
CG1 B:VAL487 3.9 26.6 1.0
C4 B:KWD604 4.0 36.1 1.0
CG2 B:VAL487 4.0 27.8 1.0
N B:LEU360 4.1 28.0 1.0
C B:LEU359 4.2 29.3 1.0
CZ B:PHE512 4.2 27.7 1.0
CB B:LEU360 4.4 27.6 1.0
CD1 B:PHE512 4.4 26.5 1.0
C5 B:KWD604 4.4 38.1 1.0
CD2 B:LEU448 4.5 27.8 1.0
CB B:VAL487 4.6 29.5 1.0
O B:LEU360 4.7 29.0 1.0
C B:LEU360 4.7 29.4 1.0
CG B:LEU360 4.7 35.1 1.0
CA B:ALA363 4.9 24.3 1.0
CG2 B:ILE451 5.0 30.3 1.0

Chlorine binding site 4 out of 4 in 6npe

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Chlorine binding site 4 out of 4 in the C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of C-Abl Kinase Domain with the Activator(CMPD6), 2-Cyano-N-(4-(3,4- Dichlorophenyl)Thiazol-2-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl604

b:40.5
occ:1.00
 CL8 B:KWD604 0.0 40.5 1.0
C7 B:KWD604 1.7 36.4 1.0
C6 B:KWD604 2.7 31.8 1.0
C2 B:KWD604 2.7 39.0 1.0
CL1 B:KWD604 3.1 39.5 1.0
O B:LEU448 3.2 26.8 1.0
CG2 B:ILE451 3.6 30.3 1.0
N B:ALA452 3.7 24.1 1.0
CB B:ALA452 3.8 28.4 1.0
CG1 B:VAL487 3.8 26.6 1.0
CB B:ILE451 3.9 25.8 1.0
CA B:ALA452 4.0 29.8 1.0
C5 B:KWD604 4.0 38.1 1.0
C3 B:KWD604 4.0 33.3 1.0
C B:LEU448 4.0 28.5 1.0
CA B:LEU448 4.2 23.5 1.0
CD2 B:LEU448 4.3 27.8 1.0
C B:ILE451 4.3 28.9 1.0
CB B:LEU448 4.4 26.0 1.0
C4 B:KWD604 4.5 36.1 1.0
CA B:ILE451 4.7 27.5 1.0
CE B:MET491 4.8 29.9 1.0
CG B:LEU448 4.9 28.0 1.0

Reference:

G.L.Simpson, S.M.Bertrand, J.A.Borthwick, N.Campobasso, J.Chabanet, S.Chen, J.Coggins, J.Cottom, S.B.Christensen, H.C.Dawson, H.L.Evans, A.N.Hobbs, X.Hong, B.Mangatt, J.Munoz-Muriedas, A.Oliff, D.Qin, P.Scott-Stevens, P.Ward, Y.Washio, J.Yang, R.J.Young. Identification and Optimization of Novel Small C-Abl Kinase Activators Using Fragment and Hts Methodologies. J. Med. Chem. V. 62 2154 2019.
ISSN: ISSN 1520-4804
PubMed: 30689376
DOI: 10.1021/ACS.JMEDCHEM.8B01872
Page generated: Sat Dec 12 13:24:31 2020

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