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Fluorine in PDB 5hes: Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib

Enzymatic activity of Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib

All present enzymatic activity of Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib:
2.7.11.25;

Protein crystallography data

The structure of Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib, PDB code: 5hes was solved by S.Mathea, E.Salah, K.R.Abdul Azeez, C.Tallant, M.Szklarz, A.Chaikuad, B.Shrestha, F.J.Sorrell, J.M.Elkins, L.Shrestha, N.Burgess-Brown, F.Vondelft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 78.70 / 2.14
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 78.712, 78.712, 133.345, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22.6

Other elements in 5hes:

The structure of Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib (pdb code 5hes). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib, PDB code: 5hes:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5hes

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Fluorine binding site 1 out of 4 in the Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:33.3
occ:1.00
 F25 A:032401 0.0 33.3 1.0
C24 A:032401 1.3 35.1 1.0
C18 A:032401 2.3 32.1 1.0
C23 A:032401 2.3 39.5 1.0
C17 A:032401 2.8 36.9 1.0
C16 A:032401 3.2 35.0 1.0
CB A:ALA43 3.3 16.0 1.0
C15 A:032401 3.4 39.2 1.0
C20 A:032401 3.5 34.3 1.0
CG1 A:VAL30 3.5 22.8 1.0
O19 A:032401 3.6 33.8 1.0
C22 A:032401 3.6 33.8 1.0
N A:LYS45 3.7 18.2 1.0
C A:ALA43 3.8 16.7 1.0
C A:VAL44 3.8 17.8 1.0
OG1 A:THR82 3.9 18.7 1.0
N A:VAL44 3.9 15.2 1.0
C21 A:032401 4.0 39.4 1.0
O A:ALA43 4.1 16.5 1.0
CB A:LYS45 4.1 19.9 1.0
CA A:ALA43 4.1 16.1 1.0
CA A:VAL44 4.2 16.6 1.0
C05 A:032401 4.2 45.1 1.0
N14 A:032401 4.3 38.2 1.0
CA A:LYS45 4.4 19.0 1.0
O A:VAL44 4.4 15.9 1.0
O A:ILE80 4.5 16.6 1.0
CG2 A:VAL30 4.5 19.9 1.0
F26 A:032401 4.7 33.9 1.0
CG2 A:THR82 4.7 19.8 1.0
CB A:VAL30 4.7 19.2 1.0
C06 A:032401 4.8 41.1 1.0
CB A:THR82 4.9 20.2 1.0

Fluorine binding site 2 out of 4 in 5hes

Go back to Fluorine Binding Sites List in 5hes
Fluorine binding site 2 out of 4 in the Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:33.9
occ:1.00
 F26 A:032401 0.0 33.9 1.0
C20 A:032401 1.3 34.3 1.0
C18 A:032401 2.3 32.1 1.0
C21 A:032401 2.3 39.4 1.0
N27 A:032401 2.7 38.5 1.0
C17 A:032401 2.8 36.9 1.0
O A:HOH527 2.9 50.4 1.0
O19 A:032401 3.0 33.8 1.0
O A:HOH501 3.2 65.1 1.0
N A:ASP151 3.3 21.3 1.0
CB A:CYS150 3.3 34.9 1.0
C24 A:032401 3.6 35.1 1.0
SG A:CYS150 3.6 34.9 1.0
C22 A:032401 3.6 33.8 1.0
OD1 A:ASP151 3.8 53.6 1.0
CA A:ASP151 3.8 25.9 1.0
C16 A:032401 3.8 35.0 1.0
CB A:ASP151 4.0 35.3 1.0
C A:CYS150 4.0 23.6 1.0
C23 A:032401 4.1 39.5 1.0
C15 A:032401 4.2 39.2 1.0
CA A:CYS150 4.2 25.8 1.0
S28 A:032401 4.3 39.7 1.0
CG A:ASP151 4.4 43.5 1.0
F25 A:032401 4.7 33.3 1.0
O29 A:032401 4.7 34.6 1.0
O A:CYS150 4.9 22.2 1.0
O30 A:032401 5.0 40.3 1.0

Fluorine binding site 3 out of 4 in 5hes

Go back to Fluorine Binding Sites List in 5hes
Fluorine binding site 3 out of 4 in the Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:32.5
occ:1.00
 F25 B:032401 0.0 32.5 1.0
C24 B:032401 1.3 34.2 1.0
C18 B:032401 2.3 38.2 1.0
C23 B:032401 2.3 38.1 1.0
C17 B:032401 2.8 38.8 1.0
C16 B:032401 3.2 39.0 1.0
C15 B:032401 3.4 41.7 1.0
CB B:ALA43 3.4 14.6 1.0
CG1 B:VAL30 3.5 17.5 1.0
C20 B:032401 3.5 39.1 1.0
O19 B:032401 3.6 35.1 1.0
C22 B:032401 3.6 31.9 1.0
N B:LYS45 3.6 15.6 1.0
C B:VAL44 3.9 14.3 1.0
C B:ALA43 3.9 15.2 1.0
CB B:LYS45 4.0 18.9 1.0
OG1 B:THR82 4.0 15.7 1.0
C21 B:032401 4.0 37.7 1.0
N B:VAL44 4.1 13.2 1.0
O B:ALA43 4.2 16.2 1.0
CG2 B:VAL30 4.2 18.6 1.0
C05 B:032401 4.2 43.6 1.0
CA B:LYS45 4.2 16.9 1.0
CA B:VAL44 4.3 12.5 1.0
CA B:ALA43 4.3 15.1 1.0
O B:VAL44 4.3 13.6 1.0
N14 B:032401 4.4 42.8 1.0
CB B:VAL30 4.5 15.6 1.0
O B:ILE80 4.5 15.7 1.0
F26 B:032401 4.7 34.4 1.0
CG2 B:THR82 4.7 15.7 1.0
C06 B:032401 4.8 45.3 1.0
CB B:THR82 5.0 17.7 1.0

Fluorine binding site 4 out of 4 in 5hes

Go back to Fluorine Binding Sites List in 5hes
Fluorine binding site 4 out of 4 in the Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Leucine Zipper- and Sterile Alpha Motif-Containing Kinase (Zak, Mlt, Hccs-4, Mrk, Azk, Mltk) in Complex with Vemurafenib within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:34.4
occ:1.00
 F26 B:032401 0.0 34.4 1.0
C20 B:032401 1.3 39.1 1.0
C18 B:032401 2.4 38.2 1.0
C21 B:032401 2.4 37.7 1.0
N27 B:032401 2.7 37.9 1.0
C17 B:032401 2.8 38.8 1.0
O19 B:032401 3.1 35.1 1.0
CB B:CYS150 3.1 34.7 1.0
N B:ASP151 3.3 22.4 1.0
O B:HOH548 3.3 46.4 1.0
SG B:CYS150 3.4 34.8 1.0
C24 B:032401 3.6 34.2 1.0
C22 B:032401 3.6 31.9 1.0
C16 B:032401 3.7 39.0 1.0
CA B:ASP151 3.9 28.2 1.0
C B:CYS150 4.0 21.8 1.0
C23 B:032401 4.1 38.1 1.0
CB B:ASP151 4.1 36.0 1.0
CA B:CYS150 4.1 23.7 1.0
C15 B:032401 4.2 41.7 1.0
S28 B:032401 4.3 38.6 1.0
OD1 B:ASP151 4.4 57.4 1.0
NZ B:LYS45 4.4 43.4 1.0
F25 B:032401 4.7 32.5 1.0
O29 B:032401 4.7 37.2 1.0
CE B:LYS45 4.8 37.5 1.0
CG B:ASP151 4.8 50.2 1.0
C05 B:032401 4.9 43.6 1.0
O30 B:032401 5.0 36.5 1.0
CG2 B:ILE66 5.0 20.9 1.0

Reference:

S.Mathea, K.R.Abdul Azeez, E.Salah, C.Tallant, F.Wolfreys, R.Konietzny, R.Fischer, H.J.Lou, P.E.Brennan, G.Schnapp, A.Pautsch, B.M.Kessler, B.E.Turk, S.Knapp. Structure of the Human Protein Kinase Zak in Complex with Vemurafenib. Acs Chem.Biol. V. 11 1595 2016.
ISSN: ESSN 1554-8937
PubMed: 26999302
DOI: 10.1021/ACSCHEMBIO.6B00043
Page generated: Sun Dec 13 12:23:33 2020

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