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Chlorine in PDB 3k5k: Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A

Enzymatic activity of Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A

All present enzymatic activity of Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A:
2.1.1.43;

Protein crystallography data

The structure of Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A, PDB code: 3k5k was solved by A.Dong, G.A.Wasney, F.Liu, X.Chen, A.Allali-Hassani, G.Senisterra, I.Chau, C.Bountra, J.Weigelt, A.M.Edwards, C.H.Arrowsmith, S.V.Frye, A.Bochkarev, P.J.Brown, J.Jin, M.Vedadi, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.58 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.674, 78.074, 72.507, 90.00, 91.81, 90.00
R / Rfree (%) 21 / 26.4

Other elements in 3k5k:

The structure of Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A also contains other interesting chemical elements:

Zinc (Zn) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A (pdb code 3k5k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A, PDB code: 3k5k:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3k5k

Go back to Chlorine Binding Sites List in 3k5k
Chlorine binding site 1 out of 4 in the Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl3001

b:23.0
occ:1.00
 NH2 A:ARG1132 3.2 28.3 1.0
ND2 A:ASN963 3.3 31.2 1.0
O A:HOH144 3.4 36.9 1.0
CB A:ASN963 3.9 29.9 1.0
NH1 A:ARG1132 3.9 28.0 1.0
CZ A:ARG1132 3.9 26.2 1.0
CG A:ASN963 4.1 31.1 1.0
O A:ASN963 4.4 28.0 1.0
O A:MET962 4.7 29.0 1.0
O A:HOH69 4.9 32.9 1.0

Chlorine binding site 2 out of 4 in 3k5k

Go back to Chlorine Binding Sites List in 3k5k
Chlorine binding site 2 out of 4 in the Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl3004

b:59.4
occ:1.00
 N A:ARG924 3.1 29.6 1.0
CG A:ARG924 3.5 33.3 1.0
CA A:CYS923 3.7 32.3 1.0
C A:CYS923 3.9 30.5 1.0
CB A:ARG924 3.9 30.0 1.0
NE A:ARG924 3.9 40.8 1.0
CD A:ARG924 4.0 37.8 1.0
CA A:ARG924 4.1 28.7 1.0
O A:ILE922 4.3 35.0 1.0
SG A:CYS923 4.3 35.9 1.0
CB A:CYS923 4.6 32.6 1.0
N A:CYS923 4.6 33.2 1.0
C A:ILE922 4.7 34.7 1.0
N A:ASP925 5.0 25.3 1.0

Chlorine binding site 3 out of 4 in 3k5k

Go back to Chlorine Binding Sites List in 3k5k
Chlorine binding site 3 out of 4 in the Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3003

b:28.6
occ:1.00
 ND2 B:ASN963 3.3 30.4 1.0
O A:HOH149 3.3 32.5 1.0
O B:HOH292 3.6 38.8 1.0
N A:ASN963 3.6 29.6 1.0
CG2 A:THR961 3.7 30.2 1.0
CA A:ASN963 3.8 29.1 1.0
CA B:ASN963 3.9 31.1 1.0
O A:HOH253 3.9 43.0 1.0
CB B:ASN963 4.0 31.3 1.0
CG B:ASN963 4.1 32.6 1.0
O B:ILE964 4.3 27.8 1.0
N A:MET962 4.4 31.3 1.0
C B:ASN963 4.4 30.4 1.0
CA A:THR961 4.8 31.1 1.0
CB A:THR961 4.8 31.0 1.0
OD1 A:ASN963 4.8 30.1 1.0
CB A:ASN963 4.8 29.9 1.0
OE1 A:GLU958 4.8 41.2 1.0
C A:MET962 4.8 30.0 1.0
N A:ILE964 4.8 28.0 1.0
C A:ASN963 4.8 28.7 1.0
O B:ASN963 4.9 29.9 1.0
C A:THR961 4.9 32.0 1.0
N B:ILE964 5.0 29.7 1.0

Chlorine binding site 4 out of 4 in 3k5k

Go back to Chlorine Binding Sites List in 3k5k
Chlorine binding site 4 out of 4 in the Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Discovery of A 2,4-Diamino-7-Aminoalkoxy-Quinazoline As A Potent Inhibitor of Histone Lysine Methyltransferase, G9A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3005

b:68.7
occ:1.00
 N B:ARG924 3.3 39.8 1.0
NE B:ARG924 3.6 51.5 1.0
CB B:ARG924 3.9 39.3 1.0
CA B:CYS923 4.0 43.9 1.0
CG B:ARG924 4.0 42.7 1.0
C B:CYS923 4.2 41.6 1.0
NH1 B:ARG924 4.2 54.5 1.0
CA B:ARG924 4.3 38.5 1.0
CZ B:ARG924 4.3 53.6 1.0
CD B:ARG924 4.3 47.9 1.0
O B:ILE922 4.3 48.3 1.0
SG B:CYS923 4.5 47.0 1.0
CB B:CYS923 4.7 43.8 1.0
N B:CYS923 5.0 45.7 1.0

Reference:

F.Liu, X.Chen, A.Allali-Hassani, A.M.Quinn, G.A.Wasney, A.Dong, D.Barsyte, I.Kozieradzki, G.Senisterra, I.Chau, A.Siarheyeva, D.B.Kireev, A.Jadhav, J.M.Herold, S.V.Frye, C.H.Arrowsmith, P.J.Brown, A.Simeonov, M.Vedadi, J.Jin. Discovery of A 2,4-Diamino-7-Aminoalkoxyquinazoline As A Potent and Selective Inhibitor of Histone Lysine Methyltransferase G9A. J.Med.Chem. V. 52 7950 2009.
ISSN: ISSN 0022-2623
PubMed: 19891491
DOI: 10.1021/JM901543M
Page generated: Sat Dec 12 09:50:23 2020

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