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Fluorine in PDB 6qas: Crystal Structure of ULK1 in Complexed with Pf-03814735

Enzymatic activity of Crystal Structure of ULK1 in Complexed with Pf-03814735

All present enzymatic activity of Crystal Structure of ULK1 in Complexed with Pf-03814735:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of ULK1 in Complexed with Pf-03814735, PDB code: 6qas was solved by A.Chaikuad, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structuralgenomics Consortium, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.47 / 1.75
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 74.241, 74.241, 222.310, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 19.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of ULK1 in Complexed with Pf-03814735 (pdb code 6qas). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Crystal Structure of ULK1 in Complexed with Pf-03814735, PDB code: 6qas:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 6qas

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Fluorine binding site 1 out of 9 in the Crystal Structure of ULK1 in Complexed with Pf-03814735


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 ULK1 in Complexed with Pf-03814735 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F318

b:22.9
occ:1.00
 F32 A:34W318 0.0 22.9 1.0
C31 A:34W318 1.3 23.1 1.0
F33 A:34W318 2.1 22.2 1.0
F34 A:34W318 2.1 24.0 1.0
C23 A:34W318 2.3 20.6 1.0
N26 A:34W318 3.0 24.4 1.0
C24 A:34W318 3.0 22.5 1.0
C22 A:34W318 3.4 22.0 1.0
O A:HOH535 3.6 31.4 1.0
CG1 A:VAL30 3.6 23.4 1.0
CB A:ALA44 3.7 23.2 1.0
O A:HOH451 3.9 33.9 1.0
N25 A:34W318 4.2 21.4 1.0
CG2 A:VAL30 4.2 24.9 1.0
CG A:MET92 4.3 32.4 1.0
C27 A:34W318 4.3 28.5 1.0
CE A:MET92 4.3 22.4 1.0
CB A:MET92 4.5 25.6 1.0
CB A:VAL30 4.5 24.5 1.0
N21 A:34W318 4.6 21.7 1.0
O A:HOH439 4.7 31.4 1.0
C20 A:34W318 4.8 23.3 1.0
CE A:LYS46 4.8 32.0 1.0
C30 A:34W318 4.9 31.2 1.0
CD A:LYS46 4.9 29.9 1.0
CA A:ALA44 4.9 22.3 1.0
CB A:LYS46 4.9 22.9 1.0
O A:ALA44 5.0 22.9 1.0
C A:ALA44 5.0 23.2 1.0

Fluorine binding site 2 out of 9 in 6qas

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Fluorine binding site 2 out of 9 in the Crystal Structure of ULK1 in Complexed with Pf-03814735


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 ULK1 in Complexed with Pf-03814735 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F318

b:22.2
occ:1.00
 F33 A:34W318 0.0 22.2 1.0
C31 A:34W318 1.3 23.1 1.0
F32 A:34W318 2.1 22.9 1.0
F34 A:34W318 2.1 24.0 1.0
C23 A:34W318 2.3 20.6 1.0
C22 A:34W318 2.7 22.0 1.0
CB A:MET92 3.2 25.6 1.0
CG1 A:VAL76 3.5 25.5 1.0
CG A:MET92 3.5 32.4 1.0
O A:GLU93 3.6 21.1 1.0
C24 A:34W318 3.7 22.5 1.0
CB A:ALA44 3.7 23.2 1.0
CE A:MET92 3.7 22.4 1.0
N21 A:34W318 4.0 21.7 1.0
N26 A:34W318 4.2 24.4 1.0
SD A:MET92 4.4 35.7 1.0
O A:HOH439 4.4 31.4 1.0
CB A:VAL76 4.5 23.8 1.0
CA A:MET92 4.6 22.4 1.0
CD1 A:LEU145 4.6 22.2 1.0
O A:HOH451 4.6 33.9 1.0
N25 A:34W318 4.7 21.4 1.0
CG2 A:VAL76 4.7 26.6 1.0
C A:MET92 4.7 21.8 1.0
C20 A:34W318 4.8 23.3 1.0
C A:GLU93 4.8 21.2 1.0
O A:ALA44 4.9 22.9 1.0
CA A:ALA44 5.0 22.3 1.0
O A:HOH535 5.0 31.4 1.0

Fluorine binding site 3 out of 9 in 6qas

Go back to Fluorine Binding Sites List in 6qas
Fluorine binding site 3 out of 9 in the Crystal Structure of ULK1 in Complexed with Pf-03814735


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 ULK1 in Complexed with Pf-03814735 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F318

b:24.0
occ:1.00
 F34 A:34W318 0.0 24.0 1.0
C31 A:34W318 1.3 23.1 1.0
F33 A:34W318 2.1 22.2 1.0
F32 A:34W318 2.1 22.9 1.0
C23 A:34W318 2.3 20.6 1.0
O A:HOH451 3.0 33.9 1.0
C24 A:34W318 3.1 22.5 1.0
O A:HOH535 3.1 31.4 1.0
N26 A:34W318 3.2 24.4 1.0
C22 A:34W318 3.3 22.0 1.0
CD1 A:LEU145 3.4 22.2 1.0
O A:HOH439 3.6 31.4 1.0
CB A:ALA164 3.8 18.2 1.0
N25 A:34W318 4.3 21.4 1.0
CG1 A:VAL76 4.3 25.5 1.0
CE A:MET92 4.3 22.4 1.0
N21 A:34W318 4.5 21.7 1.0
CG2 A:VAL76 4.5 26.6 1.0
C27 A:34W318 4.6 28.5 1.0
O A:HOH499 4.7 29.7 1.0
CB A:VAL76 4.7 23.8 1.0
CG A:LEU145 4.7 21.4 1.0
C20 A:34W318 4.8 23.3 1.0
CA A:ALA164 4.9 17.9 1.0

Fluorine binding site 4 out of 9 in 6qas

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Fluorine binding site 4 out of 9 in the Crystal Structure of ULK1 in Complexed with Pf-03814735


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 ULK1 in Complexed with Pf-03814735 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F315

b:24.2
occ:1.00
 F32 B:34W315 0.0 24.2 1.0
C31 B:34W315 1.3 24.4 1.0
F34 B:34W315 2.1 24.1 1.0
F33 B:34W315 2.1 25.5 1.0
C23 B:34W315 2.3 21.1 1.0
C22 B:34W315 2.6 22.8 1.0
CB B:MET92 3.3 20.6 1.0
O B:GLU93 3.4 21.3 1.0
CG2 B:VAL76 3.4 20.1 0.5
CG1 B:VAL76 3.5 24.2 0.5
CB B:ALA44 3.6 20.5 1.0
C24 B:34W315 3.6 25.5 1.0
CE B:MET92 3.7 23.9 1.0
SD B:MET92 3.8 24.3 1.0
N21 B:34W315 4.0 21.2 1.0
CG B:MET92 4.2 21.9 1.0
N26 B:34W315 4.2 26.7 1.0
CG2 B:VAL76 4.3 23.1 0.5
O B:HOH427 4.3 22.1 1.0
CA B:MET92 4.5 19.1 1.0
C B:GLU93 4.5 22.4 1.0
CD1 B:LEU145 4.5 26.5 1.0
C B:MET92 4.5 20.1 1.0
CB B:VAL76 4.5 23.0 0.5
CB B:VAL76 4.5 19.9 0.5
CG1 B:VAL76 4.6 18.2 0.5
N25 B:34W315 4.7 24.0 1.0
C20 B:34W315 4.8 24.2 1.0
N B:GLU93 4.8 20.8 1.0
O B:ALA44 4.8 20.4 1.0
CA B:ALA44 4.8 19.8 1.0
O B:HOH553 4.9 35.5 1.0
O B:MET92 4.9 19.8 1.0

Fluorine binding site 5 out of 9 in 6qas

Go back to Fluorine Binding Sites List in 6qas
Fluorine binding site 5 out of 9 in the Crystal Structure of ULK1 in Complexed with Pf-03814735


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 ULK1 in Complexed with Pf-03814735 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F315

b:25.5
occ:1.00
 F33 B:34W315 0.0 25.5 1.0
C31 B:34W315 1.3 24.4 1.0
F34 B:34W315 2.1 24.1 1.0
F32 B:34W315 2.1 24.2 1.0
C23 B:34W315 2.3 21.1 1.0
O B:HOH553 3.0 35.5 1.0
C24 B:34W315 3.1 25.5 1.0
N26 B:34W315 3.1 26.7 1.0
O B:HOH427 3.2 22.1 1.0
C22 B:34W315 3.3 22.8 1.0
CD1 B:LEU145 3.4 26.5 1.0
CB B:ALA164 3.6 20.3 1.0
CG2 B:VAL76 4.1 20.1 0.5
CG2 B:VAL76 4.1 23.1 0.5
CG1 B:VAL76 4.2 24.2 0.5
CE B:MET92 4.3 23.9 1.0
N25 B:34W315 4.3 24.0 1.0
C27 B:34W315 4.4 32.6 1.0
SD B:MET92 4.5 24.3 1.0
CG1 B:VAL76 4.5 18.2 0.5
N21 B:34W315 4.5 21.2 1.0
O B:HOH470 4.6 32.8 1.0
CB B:VAL76 4.6 23.0 0.5
CB B:VAL76 4.6 19.9 0.5
CG B:LEU145 4.7 24.6 1.0
C20 B:34W315 4.8 24.2 1.0
CA B:ALA164 4.8 19.5 1.0
C28 B:34W315 4.9 33.6 1.0

Fluorine binding site 6 out of 9 in 6qas

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Fluorine binding site 6 out of 9 in the Crystal Structure of ULK1 in Complexed with Pf-03814735


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 ULK1 in Complexed with Pf-03814735 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F315

b:24.1
occ:1.00
 F34 B:34W315 0.0 24.1 1.0
C31 B:34W315 1.3 24.4 1.0
F33 B:34W315 2.1 25.5 1.0
F32 B:34W315 2.1 24.2 1.0
C23 B:34W315 2.3 21.1 1.0
N26 B:34W315 2.9 26.7 1.0
C24 B:34W315 2.9 25.5 1.0
CE B:MET92 3.4 23.9 1.0
C22 B:34W315 3.4 22.8 1.0
O B:HOH553 3.5 35.5 1.0
CB B:ALA44 3.6 20.5 1.0
CG1 B:VAL30 3.8 22.8 1.0
O B:HOH427 4.1 22.1 1.0
N25 B:34W315 4.2 24.0 1.0
C27 B:34W315 4.2 32.6 1.0
SD B:MET92 4.4 24.3 1.0
CE B:LYS46 4.4 25.7 1.0
CG2 B:VAL30 4.5 22.8 1.0
CB B:MET92 4.6 20.6 1.0
N21 B:34W315 4.6 21.2 1.0
CB B:VAL30 4.7 21.9 1.0
C28 B:34W315 4.8 33.6 1.0
C20 B:34W315 4.8 24.2 1.0
CA B:ALA44 4.9 19.8 1.0
CB B:LYS46 4.9 20.3 1.0
O B:ALA44 4.9 20.4 1.0
CD1 B:LEU145 5.0 26.5 1.0
C30 B:34W315 5.0 31.3 1.0

Fluorine binding site 7 out of 9 in 6qas

Go back to Fluorine Binding Sites List in 6qas
Fluorine binding site 7 out of 9 in the Crystal Structure of ULK1 in Complexed with Pf-03814735


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 ULK1 in Complexed with Pf-03814735 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F316

b:49.9
occ:1.00
 F32 B:34W316 0.0 49.9 1.0
C31 B:34W316 1.3 48.4 1.0
F33 B:34W316 2.1 53.4 1.0
F34 B:34W316 2.2 47.3 1.0
C23 B:34W316 2.4 44.0 1.0
C22 B:34W316 2.7 43.6 1.0
C10 B:34W315 3.1 34.3 1.0
CB B:ASP102 3.3 29.7 1.0
O B:HOH408 3.5 41.4 1.0
C24 B:34W316 3.7 44.2 1.0
OD2 B:ASP102 3.8 39.8 1.0
C11 B:34W315 3.9 34.5 1.0
CG B:ASP102 4.0 32.9 1.0
N21 B:34W316 4.1 42.1 1.0
O A:HOH516 4.3 45.5 1.0
N26 B:34W316 4.3 44.6 1.0
O B:HOH507 4.5 40.1 1.0
C09 B:34W315 4.5 37.9 1.0
CA B:ASP102 4.6 27.4 1.0
O B:GLY97 4.7 28.4 1.0
CA B:GLY98 4.7 26.4 1.0
O A:HOH532 4.7 47.6 1.0
C B:ASP102 4.7 26.5 1.0
N25 B:34W316 4.8 39.2 1.0
C20 B:34W316 4.8 44.7 1.0
N B:ASP99 4.9 25.2 1.0

Fluorine binding site 8 out of 9 in 6qas

Go back to Fluorine Binding Sites List in 6qas
Fluorine binding site 8 out of 9 in the Crystal Structure of ULK1 in Complexed with Pf-03814735


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 ULK1 in Complexed with Pf-03814735 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F316

b:53.4
occ:1.00
 F33 B:34W316 0.0 53.4 1.0
C31 B:34W316 1.4 48.4 1.0
F32 B:34W316 2.1 49.9 1.0
F34 B:34W316 2.2 47.3 1.0
C23 B:34W316 2.4 44.0 1.0
C11 B:34W315 3.0 34.5 1.0
N26 B:34W316 3.1 44.6 1.0
C24 B:34W316 3.1 44.2 1.0
O B:GLY97 3.1 28.4 1.0
C10 B:34W315 3.2 34.3 1.0
C22 B:34W316 3.4 43.6 1.0
C B:GLY97 3.5 28.1 1.0
O A:HOH516 3.6 45.5 1.0
CA B:GLY98 3.7 26.4 1.0
N B:GLY98 3.8 25.5 1.0
ND1 A:HIS105 4.2 35.7 1.0
CE1 A:HIS105 4.2 36.0 1.0
N25 B:34W316 4.3 39.2 1.0
O B:HOH408 4.3 41.4 1.0
C27 B:34W316 4.4 44.8 1.0
CA B:GLY97 4.5 26.8 1.0
C12 B:34W315 4.6 38.9 1.0
N21 B:34W316 4.6 42.1 1.0
C B:GLY98 4.6 25.3 1.0
C09 B:34W315 4.7 37.9 1.0
N B:ASP99 4.8 25.2 1.0
C20 B:34W316 4.8 44.7 1.0
C13 B:34W315 4.9 32.8 1.0
C28 B:34W316 4.9 46.9 1.0
CB B:ASP102 5.0 29.7 1.0

Fluorine binding site 9 out of 9 in 6qas

Go back to Fluorine Binding Sites List in 6qas
Fluorine binding site 9 out of 9 in the Crystal Structure of ULK1 in Complexed with Pf-03814735


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 ULK1 in Complexed with Pf-03814735 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F316

b:47.3
occ:1.00
 F34 B:34W316 0.0 47.3 1.0
C31 B:34W316 1.4 48.4 1.0
F32 B:34W316 2.2 49.9 1.0
F33 B:34W316 2.2 53.4 1.0
C23 B:34W316 2.4 44.0 1.0
O B:GLY97 3.0 28.4 1.0
N26 B:34W316 3.1 44.6 1.0
C24 B:34W316 3.1 44.2 1.0
CB B:ASP102 3.3 29.7 1.0
O B:ASP99 3.4 23.5 1.0
C22 B:34W316 3.5 43.6 1.0
N B:ASP99 3.5 25.2 1.0
O B:HOH408 3.5 41.4 1.0
CA B:GLY98 3.7 26.4 1.0
N B:TYR103 3.7 25.2 1.0
C B:GLY98 3.8 25.3 1.0
C B:GLY97 3.9 28.1 1.0
C B:ASP102 4.0 26.5 1.0
CA B:ASP102 4.2 27.4 1.0
N B:GLY98 4.2 25.5 1.0
C10 B:34W315 4.3 34.3 1.0
C B:ASP99 4.3 23.9 1.0
CA B:TYR103 4.4 25.5 1.0
N25 B:34W316 4.4 39.2 1.0
C27 B:34W316 4.4 44.8 1.0
CG B:ASP102 4.4 32.9 1.0
OD2 B:ASP102 4.5 39.8 1.0
CA B:ASP99 4.5 26.2 1.0
CB B:TYR103 4.6 26.2 1.0
N21 B:34W316 4.7 42.1 1.0
O B:ASP102 4.7 24.8 1.0
C11 B:34W315 4.7 34.5 1.0
O B:GLY98 4.8 28.1 1.0
N B:ASP102 4.8 24.3 1.0
C30 B:34W316 4.9 44.0 1.0
C20 B:34W316 5.0 44.7 1.0

Reference:

A.Chaikuad, S.E.Koschade, A.Stolz, K.Zivkovic, C.Pohl, S.Shaid, H.Ren, L.J.Lambert, N.D.P.Cosford, C.H.Brandts, S.Knapp. Conservation of Structure, Function and Inhibitor Binding in Unc-51-Like Kinase 1 and 2 (ULK1/2). Biochem.J. V. 476 875 2019.
ISSN: ESSN 1470-8728
PubMed: 30782972
DOI: 10.1042/BCJ20190038
Page generated: Fri Aug 2 00:45:35 2024

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