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Fluorine in PDB 2y1w: Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor

Enzymatic activity of Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor

All present enzymatic activity of Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor:
2.1.1.125;

Protein crystallography data

The structure of Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor, PDB code: 2y1w was solved by J.S.Sack, S.Thieffine, T.Bandiera, M.Fasolini, G.J.Duke, L.Jayaraman, K.F.Kish, H.E.Klei, A.V.Purandare, P.Rosettani, S.Troiani, D.Xie, J.A.Bertrand, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.88 / 2.10
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 74.896, 98.471, 207.184, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 24.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor (pdb code 2y1w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor, PDB code: 2y1w:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 2y1w

Go back to Fluorine Binding Sites List in 2y1w
Fluorine binding site 1 out of 4 in the Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1005

b:45.6
occ:1.00
F28 A:8491005 0.0 45.6 1.0
C9 A:8491005 1.4 43.4 1.0
C5 A:8491005 2.4 42.2 1.0
C8 A:8491005 2.5 43.9 1.0
C1 A:8491005 3.1 39.6 1.0
C10 A:8491005 3.2 44.8 1.0
CE2 A:TYR154 3.3 34.5 1.0
CD2 A:PHE153 3.3 34.3 1.0
C25 A:8491005 3.4 44.1 1.0
CE2 A:PHE153 3.5 30.2 1.0
OH A:TYR154 3.5 30.9 1.0
CZ A:TYR154 3.6 34.4 1.0
C6 A:8491005 3.6 42.5 1.0
CE1 A:TYR150 3.7 34.3 1.0
N7 A:8491005 3.7 43.9 1.0
CD1 A:TYR150 3.8 34.2 1.0
OE1 A:GLU267 3.9 34.5 1.0
CG A:PHE153 4.0 34.9 1.0
CD A:GLU267 4.0 32.3 1.0
CD2 A:TYR154 4.2 35.7 1.0
CZ A:PHE153 4.2 32.3 1.0
OE2 A:GLU267 4.3 34.1 1.0
C21 A:8491005 4.3 44.7 1.0
CG A:GLU267 4.5 31.0 1.0
CB A:PHE153 4.6 36.4 1.0
C2 A:8491005 4.6 40.2 1.0
C24 A:8491005 4.6 46.1 1.0
CE1 A:TYR154 4.6 35.4 1.0
CZ A:TYR150 4.6 34.4 1.0
CD1 A:PHE153 4.6 34.2 1.0
CE1 A:PHE153 4.7 33.9 1.0
CG A:TYR150 4.8 33.2 1.0
O26 A:8491005 4.9 43.6 1.0
C4 A:8491005 4.9 40.2 1.0
O A:TYR150 4.9 37.4 1.0

Fluorine binding site 2 out of 4 in 2y1w

Go back to Fluorine Binding Sites List in 2y1w
Fluorine binding site 2 out of 4 in the Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1005

b:46.3
occ:1.00
F28 B:8491005 0.0 46.3 1.0
C9 B:8491005 1.4 45.5 1.0
C5 B:8491005 2.4 44.6 1.0
C8 B:8491005 2.5 48.3 1.0
C1 B:8491005 3.1 42.8 1.0
C10 B:8491005 3.2 50.0 1.0
CE2 B:TYR154 3.3 30.5 1.0
CD2 B:PHE153 3.4 30.7 1.0
C25 B:8491005 3.5 50.2 1.0
CE2 B:PHE153 3.6 31.4 1.0
C6 B:8491005 3.6 45.6 1.0
CE1 B:TYR150 3.6 30.5 1.0
OH B:TYR154 3.6 31.1 1.0
N7 B:8491005 3.7 45.5 1.0
CZ B:TYR154 3.7 31.1 1.0
CD1 B:TYR150 3.7 31.5 1.0
OE1 B:GLU267 3.9 33.9 1.0
CD B:GLU267 4.0 33.4 1.0
CG B:PHE153 4.1 32.6 1.0
CD2 B:TYR154 4.1 30.8 1.0
C21 B:8491005 4.3 51.4 1.0
OE2 B:GLU267 4.3 33.7 1.0
CZ B:PHE153 4.3 32.8 1.0
CG B:GLU267 4.4 32.4 1.0
C2 B:8491005 4.5 43.0 1.0
CZ B:TYR150 4.6 31.4 1.0
CB B:PHE153 4.6 30.8 1.0
CE1 B:TYR154 4.7 27.8 1.0
C24 B:8491005 4.7 52.5 1.0
CG B:TYR150 4.7 32.0 1.0
O26 B:8491005 4.7 50.4 1.0
CD1 B:PHE153 4.8 31.2 1.0
O B:TYR150 4.8 32.8 1.0
C4 B:8491005 4.9 44.1 1.0
CE1 B:PHE153 4.9 35.8 1.0

Fluorine binding site 3 out of 4 in 2y1w

Go back to Fluorine Binding Sites List in 2y1w
Fluorine binding site 3 out of 4 in the Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1005

b:48.3
occ:1.00
F28 C:8491005 0.0 48.3 1.0
C9 C:8491005 1.4 48.2 1.0
C5 C:8491005 2.4 46.7 1.0
C8 C:8491005 2.5 49.4 1.0
C1 C:8491005 3.1 42.6 1.0
C10 C:8491005 3.2 50.9 1.0
CD2 C:PHE153 3.3 35.5 1.0
CE2 C:TYR154 3.3 27.6 1.0
CE2 C:PHE153 3.4 37.9 1.0
C25 C:8491005 3.4 51.6 1.0
OH C:TYR154 3.5 29.8 1.0
CZ C:TYR154 3.5 29.0 1.0
C6 C:8491005 3.6 47.0 1.0
CE1 C:TYR150 3.7 33.3 1.0
N7 C:8491005 3.7 48.9 1.0
CD1 C:TYR150 3.8 34.5 1.0
OE1 C:GLU267 3.9 30.5 1.0
CG C:PHE153 4.0 36.2 1.0
CD C:GLU267 4.0 33.1 1.0
CD2 C:TYR154 4.1 29.1 1.0
CZ C:PHE153 4.2 37.2 1.0
OE2 C:GLU267 4.3 34.0 1.0
C21 C:8491005 4.4 51.8 1.0
CE1 C:TYR154 4.5 29.5 1.0
CB C:PHE153 4.5 34.3 1.0
CG C:GLU267 4.5 31.1 1.0
C2 C:8491005 4.6 41.2 1.0
CZ C:TYR150 4.6 35.2 1.0
C24 C:8491005 4.6 52.0 1.0
CD1 C:PHE153 4.7 36.6 1.0
CE1 C:PHE153 4.8 37.3 1.0
O C:TYR150 4.8 34.4 1.0
CG C:TYR150 4.8 35.5 1.0
C4 C:8491005 4.9 45.5 1.0
O26 C:8491005 4.9 50.4 1.0
CG C:TYR154 5.0 29.0 1.0

Fluorine binding site 4 out of 4 in 2y1w

Go back to Fluorine Binding Sites List in 2y1w
Fluorine binding site 4 out of 4 in the Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1005

b:38.5
occ:1.00
F28 D:8491005 0.0 38.5 1.0
C9 D:8491005 1.4 37.0 1.0
C5 D:8491005 2.5 35.8 1.0
C8 D:8491005 2.5 36.8 1.0
C1 D:8491005 3.2 34.2 1.0
C10 D:8491005 3.2 38.3 1.0
CE2 D:TYR154 3.3 25.0 1.0
CD1 D:PHE153 3.3 28.7 1.0
C25 D:8491005 3.4 39.2 1.0
CE1 D:PHE153 3.5 29.5 1.0
OH D:TYR154 3.5 25.7 1.0
CZ D:TYR154 3.6 27.3 1.0
C6 D:8491005 3.6 34.3 1.0
CE1 D:TYR150 3.6 30.7 1.0
N7 D:8491005 3.7 37.2 1.0
CD1 D:TYR150 3.8 27.9 1.0
OE1 D:GLU267 4.0 28.6 1.0
CG D:PHE153 4.0 31.0 1.0
CD D:GLU267 4.0 28.3 1.0
CD2 D:TYR154 4.2 26.4 1.0
CZ D:PHE153 4.2 29.8 1.0
OE2 D:GLU267 4.4 29.8 1.0
C21 D:8491005 4.4 38.5 1.0
CG D:GLU267 4.5 25.5 1.0
CB D:PHE153 4.6 29.8 1.0
C2 D:8491005 4.6 34.5 1.0
CE1 D:TYR154 4.6 28.3 1.0
CZ D:TYR150 4.6 30.3 1.0
C24 D:8491005 4.6 38.7 1.0
CD2 D:PHE153 4.7 30.2 1.0
CE2 D:PHE153 4.7 31.7 1.0
O D:TYR150 4.8 28.1 1.0
CG D:TYR150 4.8 28.9 1.0
C4 D:8491005 4.9 34.7 1.0
O26 D:8491005 4.9 40.8 1.0

Reference:

J.S.Sack, S.Thieffine, T.Bandiera, M.Fasolini, G.J.Duke, L.Jayaraman, K.F.Kish, H.E.Klei, A.V.Purandare, P.Rosettani, S.Troiani, D.Xie, J.A.Bertrand. Structural Basis For CARM1 Inhibition By Indole and Pyrazole Inhibitors Biochem.J. V. 436 331 2011.
ISSN: ISSN 0264-6021
PubMed: 21410432
DOI: 10.1042/BJ20102161
Page generated: Sun Dec 13 11:42:00 2020

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