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Fluorine in PDB 2y1x: 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: 2y1x 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) 29.96 / 2.40
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 75.558, 98.757, 207.456, 90.00, 90.00, 90.00
R / Rfree (%) 22.4 / 27.5

Other elements in 2y1x:

The structure of Crystal Structure of Coactivator Associated Arginine Methyltransferase 1 (CARM1) in Complex with Sinefungin and Indole Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

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 2y1x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 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: 2y1x:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 2y1x

Go back to Fluorine Binding Sites List in 2y1x
Fluorine binding site 1 out of 12 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:F1002

b:27.6
occ:1.00
 F16 A:8451002 0.0 27.6 1.0
C15 A:8451002 1.3 25.6 1.0
F17 A:8451002 2.2 26.6 1.0
F18 A:8451002 2.2 27.4 1.0
C4 A:8451002 2.4 25.8 1.0
C3 A:8451002 3.0 26.4 1.0
N5 A:8451002 3.6 26.4 1.0
OD1 A:ASN162 3.8 23.6 1.0
CG A:ASN162 3.9 23.0 1.0
ND2 A:ASN162 4.0 22.8 1.0
O A:HOH2010 4.0 24.3 1.0
C2 A:8451002 4.3 27.9 1.0
OH A:TYR477 4.4 42.5 1.0
N1 A:8451002 4.5 26.7 1.0
CB A:ASN162 4.7 22.6 1.0
O A:HOH2026 5.0 28.8 1.0

Fluorine binding site 2 out of 12 in 2y1x

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Fluorine binding site 2 out of 12 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
A:F1002

b:26.6
occ:1.00
 F17 A:8451002 0.0 26.6 1.0
C15 A:8451002 1.3 25.6 1.0
F18 A:8451002 2.2 27.4 1.0
F16 A:8451002 2.2 27.6 1.0
C4 A:8451002 2.4 25.8 1.0
N5 A:8451002 2.8 26.4 1.0
O A:HOH2010 3.5 24.3 1.0
O A:HOH2008 3.5 31.2 1.0
CG A:ASN162 3.6 23.0 1.0
OD1 A:ASN162 3.7 23.6 1.0
C3 A:8451002 3.7 26.4 1.0
CB A:HIS415 3.7 18.5 1.0
CB A:ASN162 3.7 22.6 1.0
O A:ASN162 4.0 22.3 1.0
N1 A:8451002 4.1 26.7 1.0
ND2 A:ASN162 4.2 22.8 1.0
CA A:ASN162 4.3 21.7 1.0
CA A:HIS415 4.5 17.5 1.0
C A:ASN162 4.5 22.0 1.0
C2 A:8451002 4.5 27.9 1.0
CG A:HIS415 4.7 20.0 1.0
O A:HOH2026 4.8 28.8 1.0
O A:HIS415 4.9 20.0 1.0

Fluorine binding site 3 out of 12 in 2y1x

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Fluorine binding site 3 out of 12 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
A:F1002

b:27.4
occ:1.00
 F18 A:8451002 0.0 27.4 1.0
C15 A:8451002 1.3 25.6 1.0
F17 A:8451002 2.2 26.6 1.0
F16 A:8451002 2.2 27.6 1.0
C4 A:8451002 2.4 25.8 1.0
C3 A:8451002 3.2 26.4 1.0
N5 A:8451002 3.3 26.4 1.0
O A:HOH2026 3.5 28.8 1.0
OH A:TYR477 3.5 42.5 1.0
CE1 A:TYR417 3.7 22.9 1.0
O A:HIS415 4.0 20.0 1.0
CB A:HIS415 4.1 18.5 1.0
OH A:TYR417 4.2 23.1 1.0
CA A:HIS415 4.2 17.5 1.0
C2 A:8451002 4.3 27.9 1.0
CZ A:TYR477 4.4 43.4 1.0
N1 A:8451002 4.4 26.7 1.0
CZ A:TYR417 4.4 24.6 1.0
C A:HIS415 4.6 19.0 1.0
CE1 A:TYR477 4.6 42.8 1.0
CD1 A:TYR417 4.6 23.0 1.0

Fluorine binding site 4 out of 12 in 2y1x

Go back to Fluorine Binding Sites List in 2y1x
Fluorine binding site 4 out of 12 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
B:F1002

b:28.2
occ:1.00
 F16 B:8451002 0.0 28.2 1.0
C15 B:8451002 1.4 27.8 1.0
F18 B:8451002 2.2 27.4 1.0
F17 B:8451002 2.2 27.2 1.0
C4 B:8451002 2.4 28.7 1.0
C3 B:8451002 2.9 28.0 1.0
N5 B:8451002 3.7 27.0 1.0
OH B:TYR477 3.9 34.5 1.0
OD1 B:ASN162 4.0 23.7 1.0
CG B:ASN162 4.1 21.0 1.0
ND2 B:ASN162 4.2 25.0 1.0
C2 B:8451002 4.3 28.7 1.0
CE1 B:TYR477 4.5 33.4 1.0
N1 B:8451002 4.6 25.9 1.0
CZ B:TYR477 4.7 33.6 1.0
CB B:ASN162 4.8 20.6 1.0
O B:HOH2033 4.9 19.2 1.0
O B:HOH2007 5.0 29.4 1.0

Fluorine binding site 5 out of 12 in 2y1x

Go back to Fluorine Binding Sites List in 2y1x
Fluorine binding site 5 out of 12 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 5 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:F1002

b:27.2
occ:1.00
 F17 B:8451002 0.0 27.2 1.0
C15 B:8451002 1.4 27.8 1.0
F18 B:8451002 2.2 27.4 1.0
F16 B:8451002 2.2 28.2 1.0
C4 B:8451002 2.4 28.7 1.0
N5 B:8451002 2.9 27.0 1.0
O B:HOH2007 3.1 29.4 1.0
CG B:ASN162 3.4 21.0 1.0
OD1 B:ASN162 3.4 23.7 1.0
CB B:ASN162 3.5 20.6 1.0
C3 B:8451002 3.7 28.0 1.0
O B:ASN162 3.9 24.7 1.0
CB B:HIS415 3.9 16.5 1.0
ND2 B:ASN162 4.0 25.0 1.0
CA B:ASN162 4.1 22.1 1.0
N1 B:8451002 4.2 25.9 1.0
C B:ASN162 4.3 22.8 1.0
C2 B:8451002 4.6 28.7 1.0
CA B:HIS415 4.8 16.0 1.0
CG B:HIS415 4.9 18.9 1.0

Fluorine binding site 6 out of 12 in 2y1x

Go back to Fluorine Binding Sites List in 2y1x
Fluorine binding site 6 out of 12 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 6 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:F1002

b:27.4
occ:1.00
 F18 B:8451002 0.0 27.4 1.0
C15 B:8451002 1.3 27.8 1.0
F16 B:8451002 2.2 28.2 1.0
F17 B:8451002 2.2 27.2 1.0
C4 B:8451002 2.4 28.7 1.0
N5 B:8451002 3.2 27.0 1.0
C3 B:8451002 3.3 28.0 1.0
O B:HOH2033 3.6 19.2 1.0
OH B:TYR477 3.6 34.5 1.0
CE1 B:TYR417 3.7 24.4 1.0
O B:HIS415 3.8 18.8 1.0
CB B:HIS415 3.8 16.5 1.0
CA B:HIS415 4.0 16.0 1.0
CZ B:TYR477 4.3 33.6 1.0
OH B:TYR417 4.3 26.4 1.0
N1 B:8451002 4.3 25.9 1.0
C B:HIS415 4.4 16.7 1.0
C2 B:8451002 4.4 28.7 1.0
CE1 B:TYR477 4.4 33.4 1.0
CZ B:TYR417 4.5 25.9 1.0
CD1 B:TYR417 4.6 23.2 1.0
O B:HOH2007 4.7 29.4 1.0
CG B:HIS415 5.0 18.9 1.0

Fluorine binding site 7 out of 12 in 2y1x

Go back to Fluorine Binding Sites List in 2y1x
Fluorine binding site 7 out of 12 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 7 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:F1002

b:26.7
occ:1.00
 F16 C:8451002 0.0 26.7 1.0
C15 C:8451002 1.3 27.4 1.0
F18 C:8451002 2.2 28.5 1.0
F17 C:8451002 2.2 28.2 1.0
C4 C:8451002 2.3 27.9 1.0
C3 C:8451002 2.9 27.1 1.0
N5 C:8451002 3.6 26.2 1.0
OH C:TYR477 3.8 30.5 1.0
OD1 C:ASN162 4.1 20.3 1.0
CG C:ASN162 4.2 19.9 1.0
C2 C:8451002 4.2 26.1 1.0
ND2 C:ASN162 4.2 19.3 1.0
CE1 C:TYR477 4.4 33.1 1.0
N1 C:8451002 4.5 26.2 1.0
CZ C:TYR477 4.5 32.5 1.0
O C:HOH2123 4.6 21.2 1.0
CB C:ASN162 4.9 18.5 1.0

Fluorine binding site 8 out of 12 in 2y1x

Go back to Fluorine Binding Sites List in 2y1x
Fluorine binding site 8 out of 12 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 8 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:F1002

b:28.2
occ:1.00
 F17 C:8451002 0.0 28.2 1.0
C15 C:8451002 1.4 27.4 1.0
F16 C:8451002 2.2 26.7 1.0
F18 C:8451002 2.2 28.5 1.0
C4 C:8451002 2.4 27.9 1.0
N5 C:8451002 2.9 26.2 1.0
OD1 C:ASN162 3.4 20.3 1.0
CG C:ASN162 3.4 19.9 1.0
CB C:ASN162 3.6 18.5 1.0
C3 C:8451002 3.6 27.1 1.0
O C:HOH2012 3.6 26.9 1.0
CB C:HIS415 3.9 15.5 1.0
O C:ASN162 3.9 18.3 1.0
ND2 C:ASN162 4.0 19.3 1.0
CA C:ASN162 4.1 18.6 1.0
N1 C:8451002 4.2 26.2 1.0
C C:ASN162 4.4 18.4 1.0
C2 C:8451002 4.5 26.1 1.0
CA C:HIS415 4.7 15.2 1.0
CG C:HIS415 4.9 16.3 1.0
O C:HOH2123 5.0 21.2 1.0

Fluorine binding site 9 out of 12 in 2y1x

Go back to Fluorine Binding Sites List in 2y1x
Fluorine binding site 9 out of 12 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 9 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:F1002

b:28.5
occ:1.00
 F18 C:8451002 0.0 28.5 1.0
C15 C:8451002 1.4 27.4 1.0
F16 C:8451002 2.2 26.7 1.0
F17 C:8451002 2.2 28.2 1.0
C4 C:8451002 2.4 27.9 1.0
N5 C:8451002 3.2 26.2 1.0
O C:HOH2123 3.2 21.2 1.0
C3 C:8451002 3.3 27.1 1.0
OH C:TYR477 3.5 30.5 1.0
CE1 C:TYR417 3.6 23.5 1.0
O C:HIS415 3.7 17.0 1.0
CB C:HIS415 3.8 15.5 1.0
CA C:HIS415 3.9 15.2 1.0
CZ C:TYR477 4.2 32.5 1.0
OH C:TYR417 4.2 28.3 1.0
C C:HIS415 4.3 16.2 1.0
N1 C:8451002 4.3 26.2 1.0
CE1 C:TYR477 4.3 33.1 1.0
C2 C:8451002 4.4 26.1 1.0
CZ C:TYR417 4.4 26.7 1.0
CD1 C:TYR417 4.5 22.2 1.0
CG C:HIS415 4.9 16.3 1.0

Fluorine binding site 10 out of 12 in 2y1x

Go back to Fluorine Binding Sites List in 2y1x
Fluorine binding site 10 out of 12 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 10 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:F1002

b:34.4
occ:1.00
 F16 D:8451002 0.0 34.4 1.0
C15 D:8451002 1.4 31.8 1.0
F18 D:8451002 2.2 28.8 1.0
F17 D:8451002 2.2 32.0 1.0
C4 D:8451002 2.4 32.2 1.0
C3 D:8451002 3.0 32.7 1.0
N5 D:8451002 3.6 31.1 1.0
OD1 D:ASN162 4.0 28.8 1.0
ND2 D:ASN162 4.1 24.3 1.0
CG D:ASN162 4.1 24.3 1.0
OH D:TYR477 4.2 47.2 1.0
C2 D:8451002 4.3 34.1 1.0
O D:HOH2111 4.5 44.5 1.0
N1 D:8451002 4.6 32.0 1.0
O D:HOH2038 4.8 26.1 1.0
CB D:ASN162 4.8 23.4 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: Wed Jul 31 16:48:42 2024

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