Fluorine in PDB 4jds: SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine

All present enzymatic activity of SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine:
2.1.1.43;

The structure of SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine, PDB code: 4jds was solved by A.Dong, H.Wu, H.Zeng, H.Park, M.El Bakkouri, D.Barsyte, M.Vedadi, J.Tatlock, D.Owen, M.Bunnage, C.Bountra, C.H.Arrowsmith, A.M.Edwards, P.J.Brown, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.048, 134.482, 137.255, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 22.3

The binding sites of Fluorine atom in the SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine (pdb code 4jds). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine, PDB code: 4jds:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:20.9 occ:1.00 FAE A:1L4402 0.0 20.9 1.0 CAY A:1L4402 1.3 21.2 1.0 CAK A:1L4402 2.3 19.4 1.0 CBC A:1L4402 2.4 21.9 1.0 CAQ A:1L4402 2.8 22.5 1.0 OG1 A:THR266 3.3 17.0 1.0 CB A:THR266 3.4 16.0 1.0 O A:THR266 3.6 15.6 1.0 CG1 A:VAL255 3.6 28.4 1.0 CBB A:1L4402 3.6 20.1 1.0 CAG A:1L4402 3.6 20.2 1.0 CBA A:1L4402 3.7 21.9 1.0 CG2 A:VAL274 3.7 16.9 1.0 CAH A:1L4402 3.8 20.0 1.0 CG1 A:VAL274 3.8 17.5 1.0 C A:THR266 4.0 15.4 1.0 CAL A:1L4402 4.1 20.2 1.0 CD1 A:1L4402 4.2 20.0 1.0 NAU A:1L4402 4.2 22.8 1.0 CA A:THR266 4.3 15.6 1.0 CB A:VAL255 4.3 28.4 1.0 CB A:VAL274 4.4 17.7 1.0 CAX A:1L4402 4.5 21.4 1.0 CG2 A:VAL255 4.5 28.0 1.0 CG2 A:THR266 4.5 16.7 1.0 N A:LEU267 4.7 15.7 1.0 N A:SER268 4.7 17.4 1.0 CG A:1L4402 4.8 19.1 1.0 CAP A:1L4402 4.9 22.6 1.0 CD2 A:1L4402 4.9 19.2 1.0 ND1 A:HIS252 4.9 24.4 1.0 CAO A:1L4402 4.9 21.2 1.0 C A:LEU267 5.0 16.9 1.0

Fluorine binding site 2 out of 4 in the SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:19.4 occ:1.00 FAE B:1L4402 0.0 19.4 1.0 CAY B:1L4402 1.3 19.1 1.0 CAK B:1L4402 2.3 19.5 1.0 CBC B:1L4402 2.4 21.2 1.0 CAQ B:1L4402 2.7 21.4 1.0 OG1 B:THR266 3.3 16.5 1.0 CB B:THR266 3.5 16.4 1.0 CG1 B:VAL255 3.5 28.1 1.0 CBB B:1L4402 3.6 20.0 1.0 O B:THR266 3.6 16.2 1.0 CBA B:1L4402 3.6 21.5 1.0 CAG B:1L4402 3.7 19.7 1.0 CG2 B:VAL274 3.7 18.6 1.0 CAH B:1L4402 3.8 21.3 1.0 CG1 B:VAL274 3.8 19.1 1.0 C B:THR266 4.0 16.4 1.0 CAL B:1L4402 4.1 20.9 1.0 NAU B:1L4402 4.2 22.3 1.0 CD1 B:1L4402 4.2 20.9 1.0 CB B:VAL255 4.3 29.0 1.0 CA B:THR266 4.4 16.7 1.0 CB B:VAL274 4.4 18.6 1.0 CG2 B:VAL255 4.4 28.0 1.0 CAX B:1L4402 4.4 21.5 1.0 CG2 B:THR266 4.6 17.0 1.0 N B:LEU267 4.7 16.7 1.0 N B:SER268 4.7 19.0 1.0 CG B:1L4402 4.8 19.9 1.0 CAP B:1L4402 4.8 23.2 1.0 ND1 B:HIS252 4.9 24.5 1.0 CD2 B:1L4402 4.9 20.8 1.0 CAO B:1L4402 4.9 22.9 1.0 C B:LEU267 5.0 18.1 1.0 CE1 B:HIS252 5.0 25.8 1.0

Fluorine binding site 3 out of 4 in the SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine within 5.0Å range: probe atom residue distance (Å) B Occ C:F402 b:24.3 occ:1.00 FAE C:1L4402 0.0 24.3 1.0 CAY C:1L4402 1.3 23.5 1.0 CAK C:1L4402 2.3 22.9 1.0 CBC C:1L4402 2.4 24.3 1.0 CAQ C:1L4402 2.7 24.8 1.0 CG1 C:VAL255 3.4 33.5 1.0 OG1 C:THR266 3.4 19.8 1.0 CB C:THR266 3.5 19.8 1.0 CBB C:1L4402 3.6 23.2 1.0 CG2 C:VAL274 3.6 21.3 1.0 CBA C:1L4402 3.6 23.7 1.0 CAG C:1L4402 3.7 22.4 1.0 O C:THR266 3.7 19.9 1.0 CAH C:1L4402 3.8 23.6 1.0 CG1 C:VAL274 3.8 21.9 1.0 CB C:VAL255 4.1 34.4 1.0 CAL C:1L4402 4.1 23.7 1.0 C C:THR266 4.1 19.8 1.0 CG2 C:VAL255 4.2 33.8 1.0 NAU C:1L4402 4.2 25.4 1.0 CD1 C:1L4402 4.2 22.8 1.0 CB C:VAL274 4.4 22.4 1.0 CAX C:1L4402 4.4 24.3 1.0 CA C:THR266 4.5 20.1 1.0 CG2 C:THR266 4.6 20.9 1.0 CG C:1L4402 4.8 22.2 1.0 CAP C:1L4402 4.8 24.6 1.0 N C:LEU267 4.8 19.6 1.0 ND1 C:HIS252 4.8 27.4 1.0 N C:SER268 4.8 20.9 1.0 CD2 C:1L4402 4.9 22.6 1.0 CAO C:1L4402 4.9 24.7 1.0 CE1 C:HIS252 5.0 27.2 1.0

Fluorine binding site 4 out of 4 in the SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine within 5.0Å range: probe atom residue distance (Å) B Occ D:F402 b:35.8 occ:1.00 FAE D:1L4402 0.0 35.8 1.0 CAY D:1L4402 1.4 35.7 1.0 CAK D:1L4402 2.4 34.7 1.0 CBC D:1L4402 2.4 36.1 1.0 CAQ D:1L4402 2.8 36.7 1.0 OG1 D:THR266 3.2 34.0 1.0 CG1 D:VAL255 3.3 53.0 1.0 CB D:THR266 3.4 34.5 1.0 O D:THR266 3.6 34.1 1.0 CAG D:1L4402 3.6 33.8 1.0 CBB D:1L4402 3.6 33.8 1.0 CBA D:1L4402 3.7 36.0 1.0 CAH D:1L4402 3.7 33.6 1.0 CG1 D:VAL274 3.8 39.5 1.0 CG2 D:VAL274 3.9 39.4 1.0 CB D:VAL255 4.0 53.1 1.0 C D:THR266 4.1 34.3 1.0 CAL D:1L4402 4.1 35.0 1.0 CG2 D:VAL255 4.1 53.0 1.0 CD1 D:1L4402 4.2 33.3 1.0 NAU D:1L4402 4.2 37.1 1.0 CA D:THR266 4.4 34.5 1.0 CAX D:1L4402 4.4 34.1 1.0 CG2 D:THR266 4.5 34.6 1.0 CB D:VAL274 4.5 39.6 1.0 CG D:1L4402 4.8 33.3 1.0 CAP D:1L4402 4.9 37.2 1.0 CD2 D:1L4402 4.9 33.9 1.0 N D:SER268 4.9 34.5 1.0 N D:LEU267 4.9 33.9 1.0 ND1 D:HIS252 4.9 48.6 1.0 CAO D:1L4402 5.0 37.4 1.0

A.Dong, H.Wu, H.Zeng, M.El Bakkouri, D.Barsyte, M.Vedadi, J.Tatlock, D.Owen, M.Bunnage, C.Bountra, C.H.Arrowsmith, A.M.Edwards, P.J.Brown. SETD7 in Complex with Inhibitor Pf-5426 and S-Adenosyl-Methionine To Be Published.