Fluorine in PDB 6eis: DYRK1A in Complex with Jwc-055

All present enzymatic activity of DYRK1A in Complex with Jwc-055:
2.7.12.1;

The structure of DYRK1A in Complex with Jwc-055, PDB code: 6eis was solved by U.Rothweiler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.37 / 2.36
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.480, 89.050, 230.420, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 26.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the DYRK1A in Complex with Jwc-055 (pdb code 6eis). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the DYRK1A in Complex with Jwc-055, PDB code: 6eis:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:52.2 occ:1.00 FBC A:B6N501 0.0 52.2 1.0 CBB A:B6N501 1.3 54.6 1.0 FBD A:B6N501 2.1 55.4 1.0 FBE A:B6N501 2.2 53.2 1.0 CAD A:B6N501 2.2 54.3 1.0 OAJ A:B6N501 2.8 54.5 1.0 CAI A:B6N501 2.9 53.8 1.0 CAE A:B6N501 2.9 49.2 1.0 NAH A:B6N501 3.0 49.6 1.0 CAC A:B6N501 3.3 53.1 1.0 CA A:GLY166 3.4 34.3 1.0 N A:GLY166 3.7 37.7 1.0 CAK A:B6N501 3.7 50.8 1.0 CG2 A:ILE165 3.8 49.0 1.0 O A:ILE165 3.8 47.8 1.0 CAV A:B6N501 3.8 44.0 1.0 C A:ILE165 3.9 38.4 1.0 CAF A:B6N501 4.2 47.2 1.0 C A:GLY166 4.2 47.5 1.0 CAB A:B6N501 4.4 55.9 1.0 CAL A:B6N501 4.4 49.7 1.0 CAM A:B6N501 4.5 45.1 1.0 CB A:ILE165 4.6 46.2 1.0 CAU A:B6N501 4.7 45.2 1.0 O A:GLY166 4.8 52.5 1.0 N A:LYS167 4.8 55.1 1.0 CAG A:B6N501 4.8 48.9 1.0 CAT A:B6N501 4.9 42.6 1.0 CA A:ILE165 4.9 40.1 1.0 CB A:VAL173 4.9 30.8 1.0

Fluorine binding site 2 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:55.4 occ:1.00 FBD A:B6N501 0.0 55.4 1.0 CBB A:B6N501 1.3 54.6 1.0 FBC A:B6N501 2.1 52.2 1.0 FBE A:B6N501 2.2 53.2 1.0 CAD A:B6N501 2.2 54.3 1.0 CAC A:B6N501 2.5 53.1 1.0 CG2 A:VAL173 3.4 30.9 1.0 C A:GLY166 3.4 47.5 1.0 CA A:GLY166 3.4 34.3 1.0 CAE A:B6N501 3.5 49.2 1.0 O A:GLY166 3.6 52.5 1.0 CB A:VAL173 3.7 30.8 1.0 N A:GLY166 3.9 37.7 1.0 CAB A:B6N501 3.9 55.9 1.0 N A:LYS167 3.9 55.1 1.0 O A:LYS167 4.0 69.8 1.0 NAH A:B6N501 4.1 49.6 1.0 CZ A:PHE170 4.3 49.3 1.0 C A:LYS167 4.6 60.8 1.0 OAJ A:B6N501 4.6 54.5 1.0 CAI A:B6N501 4.6 53.8 1.0 CG1 A:VAL173 4.6 27.6 1.0 N A:VAL173 4.6 35.9 1.0 CAF A:B6N501 4.6 47.2 1.0 CA A:LYS167 4.7 57.2 1.0 FAA A:B6N501 4.7 59.8 1.0 CAT A:B6N501 4.7 42.6 1.0 C A:ILE165 4.7 38.4 1.0 CA A:VAL173 4.7 30.1 1.0 CAG A:B6N501 4.8 48.9 1.0 CAV A:B6N501 4.8 44.0 1.0 CG2 A:ILE165 4.9 49.0 1.0

Fluorine binding site 3 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:53.2 occ:1.00 FBE A:B6N501 0.0 53.2 1.0 CBB A:B6N501 1.3 54.6 1.0 FBD A:B6N501 2.2 55.4 1.0 FBC A:B6N501 2.2 52.2 1.0 CAD A:B6N501 2.2 54.3 1.0 NAH A:B6N501 2.8 49.6 1.0 CAE A:B6N501 2.8 49.2 1.0 CAV A:B6N501 2.9 44.0 1.0 CAU A:B6N501 3.2 45.2 1.0 CB A:VAL173 3.3 30.8 1.0 CAT A:B6N501 3.3 42.6 1.0 CAC A:B6N501 3.3 53.1 1.0 CG2 A:VAL173 3.4 30.9 1.0 CG2 A:ILE165 3.4 49.0 1.0 CG1 A:VAL173 3.5 27.6 1.0 CAI A:B6N501 3.5 53.8 1.0 CAM A:B6N501 3.8 45.1 1.0 CB A:ILE165 4.1 46.2 1.0 OAJ A:B6N501 4.1 54.5 1.0 CAP A:B6N501 4.1 45.9 1.0 CAF A:B6N501 4.1 47.2 1.0 N A:GLY166 4.2 37.7 1.0 CAS A:B6N501 4.3 45.8 1.0 CAK A:B6N501 4.3 50.8 1.0 CAL A:B6N501 4.4 49.7 1.0 CA A:GLY166 4.4 34.3 1.0 C A:ILE165 4.5 38.4 1.0 CAB A:B6N501 4.5 55.9 1.0 CAN A:B6N501 4.6 45.1 1.0 CA A:VAL173 4.7 30.1 1.0 NAO A:B6N501 4.7 46.2 1.0 CAX A:B6N501 4.8 56.0 1.0 CAG A:B6N501 4.8 48.9 1.0 C A:GLY166 4.9 47.5 1.0 O A:GLY166 4.9 52.5 1.0 CAW A:B6N501 4.9 52.3 1.0 O A:ILE165 4.9 47.8 1.0 CAQ A:B6N501 4.9 47.8 1.0 CA A:ILE165 5.0 40.1 1.0

Fluorine binding site 4 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:59.8 occ:1.00 FAA A:B6N501 0.0 59.8 1.0 CAB A:B6N501 1.4 55.9 1.0 CAC A:B6N501 2.4 53.1 1.0 CAG A:B6N501 2.4 48.9 1.0 OD2 A:ASP307 3.4 62.8 1.0 CAF A:B6N501 3.6 47.2 1.0 CAD A:B6N501 3.6 54.3 1.0 OD1 A:ASN292 3.7 33.4 1.0 CE2 A:PHE170 4.1 52.7 1.0 CAE A:B6N501 4.1 49.2 1.0 CAX A:B6N501 4.2 56.0 1.0 CG A:ASP307 4.2 57.6 1.0 CB A:ASP307 4.4 46.7 1.0 CZ A:PHE170 4.4 49.3 1.0 NAY A:B6N501 4.5 52.4 1.0 FBD A:B6N501 4.7 55.4 1.0 CBB A:B6N501 4.8 54.6 1.0 CG A:ASN292 4.9 36.0 1.0

Fluorine binding site 5 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:79.5 occ:1.00 FBC B:B6N501 0.0 79.5 1.0 CBB B:B6N501 1.3 73.5 1.0 FBD B:B6N501 2.2 72.3 1.0 FBE B:B6N501 2.2 65.9 1.0 CAD B:B6N501 2.2 74.6 1.0 OAJ B:B6N501 2.9 76.8 1.0 CAE B:B6N501 2.9 72.4 1.0 CAI B:B6N501 2.9 76.5 1.0 NAH B:B6N501 2.9 75.3 1.0 CAC B:B6N501 3.3 77.1 1.0 O B:ILE165 3.7 50.7 1.0 CG2 B:ILE165 3.7 58.1 1.0 CAK B:B6N501 3.7 75.9 1.0 CAV B:B6N501 3.7 73.5 1.0 CA B:GLY166 3.8 47.7 1.0 C B:ILE165 3.9 49.8 1.0 N B:GLY166 3.9 48.5 1.0 CAF B:B6N501 4.2 68.3 1.0 CB B:ILE165 4.3 54.5 1.0 CAM B:B6N501 4.4 76.8 1.0 CAL B:B6N501 4.4 75.0 1.0 CAB B:B6N501 4.5 81.6 1.0 CAU B:B6N501 4.5 66.8 1.0 CAT B:B6N501 4.7 62.0 1.0 CA B:ILE165 4.8 54.1 1.0 C B:GLY166 4.8 49.1 1.0 CAG B:B6N501 4.8 72.4 1.0 CB B:VAL173 4.9 43.3 1.0

Fluorine binding site 6 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:72.3 occ:1.00 FBD B:B6N501 0.0 72.3 1.0 CBB B:B6N501 1.3 73.5 1.0 FBC B:B6N501 2.2 79.5 1.0 FBE B:B6N501 2.2 65.9 1.0 CAD B:B6N501 2.2 74.6 1.0 CAC B:B6N501 2.5 77.1 1.0 CG2 B:VAL173 3.4 36.4 1.0 CA B:GLY166 3.4 47.7 1.0 CB B:VAL173 3.5 43.3 1.0 CAE B:B6N501 3.5 72.4 1.0 C B:GLY166 3.8 49.1 1.0 N B:GLY166 3.9 48.5 1.0 CAB B:B6N501 3.9 81.6 1.0 NAH B:B6N501 4.1 75.3 1.0 O B:GLY166 4.2 50.2 1.0 CG1 B:VAL173 4.2 43.8 1.0 N B:LYS167 4.2 54.5 1.0 C B:ILE165 4.5 49.8 1.0 CAT B:B6N501 4.6 62.0 1.0 OAJ B:B6N501 4.6 76.8 1.0 CAF B:B6N501 4.6 68.3 1.0 CAI B:B6N501 4.6 76.5 1.0 FAA B:B6N501 4.7 91.4 1.0 CAV B:B6N501 4.7 73.5 1.0 CZ B:PHE170 4.8 48.1 1.0 O B:ILE165 4.8 50.7 1.0 CAG B:B6N501 4.8 72.4 1.0 CA B:VAL173 4.8 43.2 1.0 N B:VAL173 4.9 44.6 1.0 CAX B:B6N501 5.0 74.2 1.0 CAU B:B6N501 5.0 66.8 1.0 CB B:ILE165 5.0 54.5 1.0

Fluorine binding site 7 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:65.9 occ:1.00 FBE B:B6N501 0.0 65.9 1.0 CBB B:B6N501 1.3 73.5 1.0 FBD B:B6N501 2.2 72.3 1.0 FBC B:B6N501 2.2 79.5 1.0 CAD B:B6N501 2.2 74.6 1.0 NAH B:B6N501 2.8 75.3 1.0 CAE B:B6N501 2.9 72.4 1.0 CAV B:B6N501 2.9 73.5 1.0 CAU B:B6N501 3.1 66.8 1.0 CAT B:B6N501 3.1 62.0 1.0 CAC B:B6N501 3.3 77.1 1.0 CG1 B:VAL173 3.3 43.8 1.0 CB B:VAL173 3.5 43.3 1.0 CAI B:B6N501 3.6 76.5 1.0 CG2 B:VAL173 3.7 36.4 1.0 CAM B:B6N501 3.8 76.8 1.0 CG2 B:ILE165 3.9 58.1 1.0 CAP B:B6N501 4.0 66.3 1.0 CAS B:B6N501 4.1 61.8 1.0 CAF B:B6N501 4.2 68.3 1.0 OAJ B:B6N501 4.2 76.8 1.0 CB B:ILE165 4.2 54.5 1.0 CAK B:B6N501 4.4 75.9 1.0 CAL B:B6N501 4.5 75.0 1.0 CAB B:B6N501 4.5 81.6 1.0 CAN B:B6N501 4.6 78.1 1.0 CAX B:B6N501 4.6 74.2 1.0 N B:GLY166 4.6 48.5 1.0 NAO B:B6N501 4.7 72.9 1.0 CAW B:B6N501 4.7 69.0 1.0 C B:ILE165 4.8 49.8 1.0 CA B:GLY166 4.8 47.7 1.0 CAQ B:B6N501 4.8 63.7 1.0 CAG B:B6N501 4.8 72.4 1.0 CAR B:B6N501 4.9 60.1 1.0 CD1 B:ILE165 4.9 49.8 1.0 CA B:VAL173 4.9 43.2 1.0

Fluorine binding site 8 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:91.4 occ:1.00 FAA B:B6N501 0.0 91.4 1.0 CAB B:B6N501 1.4 81.6 1.0 CAC B:B6N501 2.4 77.1 1.0 CAG B:B6N501 2.4 72.4 1.0 OD2 B:ASP307 3.4 73.1 1.0 CAF B:B6N501 3.7 68.3 1.0 CAD B:B6N501 3.7 74.6 1.0 OD1 B:ASN292 3.9 47.6 1.0 CAX B:B6N501 4.1 74.2 1.0 CAE B:B6N501 4.2 72.4 1.0 CG B:ASP307 4.2 63.9 1.0 NAY B:B6N501 4.4 76.1 1.0 CB B:ASP307 4.5 53.6 1.0 FBD B:B6N501 4.7 72.3 1.0 CE2 B:PHE170 4.7 50.1 1.0 CBB B:B6N501 4.8 73.5 1.0 CZ B:PHE170 5.0 48.1 1.0

Fluorine binding site 9 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:64.8 occ:1.00 FBC C:B6N501 0.0 64.8 1.0 CBB C:B6N501 1.3 63.6 1.0 FBE C:B6N501 2.1 68.5 1.0 FBD C:B6N501 2.2 61.0 1.0 CAD C:B6N501 2.2 52.7 1.0 NAH C:B6N501 2.8 52.9 1.0 CAE C:B6N501 2.8 50.4 1.0 CAV C:B6N501 2.9 54.9 1.0 CAU C:B6N501 3.1 50.4 1.0 CAT C:B6N501 3.2 46.2 1.0 CB C:VAL173 3.2 38.5 1.0 CG1 C:VAL173 3.3 38.4 1.0 CAC C:B6N501 3.3 45.4 1.0 CG2 C:ILE165 3.4 42.0 1.0 CG2 C:VAL173 3.5 38.2 1.0 CAI C:B6N501 3.5 58.5 1.0 CAM C:B6N501 3.7 58.0 1.0 CAP C:B6N501 4.0 47.5 1.0 OAJ C:B6N501 4.1 60.6 1.0 CB C:ILE165 4.1 43.9 1.0 CAF C:B6N501 4.2 48.6 1.0 CAS C:B6N501 4.2 48.1 1.0 N C:GLY166 4.2 46.8 1.0 CAK C:B6N501 4.3 61.1 1.0 CAL C:B6N501 4.3 60.7 1.0 CA C:GLY166 4.4 48.0 1.0 CAN C:B6N501 4.5 56.3 1.0 CAB C:B6N501 4.5 47.3 1.0 NAO C:B6N501 4.6 53.1 1.0 C C:ILE165 4.6 49.3 1.0 CA C:VAL173 4.6 44.5 1.0 CAX C:B6N501 4.7 56.1 1.0 CAQ C:B6N501 4.8 43.5 1.0 CAW C:B6N501 4.8 54.6 1.0 CAG C:B6N501 4.8 48.1 1.0 CAR C:B6N501 4.9 44.1 1.0 O C:VAL173 5.0 44.1 1.0

Fluorine binding site 10 out of 16 in the DYRK1A in Complex with Jwc-055


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of DYRK1A in Complex with Jwc-055 within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:61.0 occ:1.00 FBD C:B6N501 0.0 61.0 1.0 CBB C:B6N501 1.3 63.6 1.0 FBE C:B6N501 2.2 68.5 1.0 FBC C:B6N501 2.2 64.8 1.0 CAD C:B6N501 2.2 52.7 1.0 OAJ C:B6N501 2.9 60.6 1.0 CAI C:B6N501 2.9 58.5 1.0 CAE C:B6N501 2.9 50.4 1.0 NAH C:B6N501 3.0 52.9 1.0 CAC C:B6N501 3.2 45.4 1.0 CA C:GLY166 3.3 48.0 1.0 CG2 C:ILE165 3.7 42.0 1.0 N C:GLY166 3.7 46.8 1.0 CAK C:B6N501 3.7 61.1 1.0 O C:HOH633 3.7 58.5 1.0 CAV C:B6N501 3.8 54.9 1.0 C C:ILE165 4.0 49.3 1.0 O C:ILE165 4.0 54.8 1.0 CAF C:B6N501 4.2 48.6 1.0 C C:GLY166 4.3 48.1 1.0 CAL C:B6N501 4.4 60.7 1.0 CAB C:B6N501 4.4 47.3 1.0 CAM C:B6N501 4.4 58.0 1.0 CAU C:B6N501 4.6 50.4 1.0 CB C:ILE165 4.6 43.9 1.0 CAT C:B6N501 4.8 46.2 1.0 N C:LYS167 4.8 53.1 1.0 CAG C:B6N501 4.8 48.1 1.0 CB C:VAL173 4.8 38.5 1.0 O C:HOH637 4.9 68.4 1.0 O C:GLY166 4.9 49.6 1.0

A.Czarna, J.Wang, D.Zelencova, Y.Liu, X.Deng, H.G.Choi, T.Zhang, W.Zhou, J.W.Chang, H.Kildalsen, O.M.Seternes, N.S.Gray, R.A.Engh, U.Rothweiler. Novel Scaffolds For Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors. J. Med. Chem. V. 61 7560 2018.
ISSN: ISSN 1520-4804
PubMed: 30095246
DOI: 10.1021/ACS.JMEDCHEM.7B01847