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Fluorine in PDB 5es1: Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor

Enzymatic activity of Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor

All present enzymatic activity of Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor, PDB code: 5es1 was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.49 / 2.80
Space group P 62
Cell size a, b, c (Å), α, β, γ (°) 111.478, 111.478, 69.775, 90.00, 90.00, 120.00
R / Rfree (%) 23.9 / 31.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor (pdb code 5es1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor, PDB code: 5es1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 5es1

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Fluorine binding site 1 out of 5 in the Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine 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 Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:85.1
occ:1.00
 F30 A:5RC4000 0.0 85.1 1.0
C28 A:5RC4000 1.4 84.8 1.0
F29 A:5RC4000 2.1 87.4 1.0
F31 A:5RC4000 2.2 81.9 1.0
C7 A:5RC4000 2.4 80.4 1.0
C8 A:5RC4000 2.9 75.9 1.0
CA A:GLY138 3.4 76.5 1.0
C6 A:5RC4000 3.5 77.7 1.0
N A:GLU139 4.0 75.2 1.0
C A:GLY138 4.1 79.4 1.0
N9 A:5RC4000 4.2 74.3 1.0
N A:GLY138 4.4 77.0 1.0
N1 A:5RC4000 4.5 75.7 1.0
O A:ALA135 4.7 82.2 1.0
CD2 A:LEU185 4.8 86.1 1.0
C2 A:5RC4000 4.8 73.2 1.0
CG A:GLU139 4.8 83.6 1.0
O A:ILE62 4.9 90.2 1.0

Fluorine binding site 2 out of 5 in 5es1

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Fluorine binding site 2 out of 5 in the Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine 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 Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:79.0
occ:1.00
 F24 A:5RC4000 0.0 79.0 1.0
C23 A:5RC4000 1.4 79.0 1.0
F26 A:5RC4000 2.1 81.6 1.0
C22 A:5RC4000 2.3 78.8 1.0
C18 A:5RC4000 2.4 78.1 1.0
C21 A:5RC4000 3.0 78.2 1.0
C19 A:5RC4000 3.1 77.1 1.0
N17 A:5RC4000 3.6 80.2 1.0
C20 A:5RC4000 3.7 75.5 1.0
CA A:GLY65 3.9 87.5 1.0
N A:GLY65 4.1 86.8 1.0
CB A:ALA68 4.2 91.6 1.0
O25 A:5RC4000 4.2 81.3 1.0
C16 A:5RC4000 4.3 79.3 1.0
CE A:LYS85 4.3 80.0 1.0
O A:ALA68 4.4 91.0 1.0
NZ A:LYS85 4.5 74.8 1.0
N27 A:5RC4000 4.5 77.5 1.0
C A:ALA68 4.6 90.9 1.0
OD2 A:ASP196 4.7 0.7 1.0
CA A:ALA68 4.9 91.0 1.0
C A:LYS64 4.9 89.9 1.0

Fluorine binding site 3 out of 5 in 5es1

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Fluorine binding site 3 out of 5 in the Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine 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 Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:81.6
occ:1.00
 F26 A:5RC4000 0.0 81.6 1.0
C23 A:5RC4000 1.4 79.0 1.0
F24 A:5RC4000 2.1 79.0 1.0
C22 A:5RC4000 2.3 78.8 1.0
C18 A:5RC4000 2.4 78.1 1.0
N17 A:5RC4000 2.7 80.2 1.0
C16 A:5RC4000 3.0 79.3 1.0
O25 A:5RC4000 3.1 81.3 1.0
CG2 A:VAL70 3.2 81.6 1.0
CE A:LYS85 3.5 80.0 1.0
C21 A:5RC4000 3.7 78.2 1.0
C19 A:5RC4000 3.7 77.1 1.0
CD A:LYS85 3.9 76.9 1.0
NZ A:LYS85 4.0 74.8 1.0
CG A:LYS85 4.0 73.5 1.0
C20 A:5RC4000 4.1 75.5 1.0
C12 A:5RC4000 4.1 75.7 1.0
CB A:ALA68 4.2 91.6 1.0
CB A:VAL70 4.5 81.8 1.0
N A:VAL70 4.7 80.4 1.0
C A:ALA68 4.7 90.9 1.0
S13 A:5RC4000 4.7 75.1 1.0
C A:LYS69 4.8 84.0 1.0
N A:LYS69 4.8 83.4 1.0
O A:ALA68 4.8 91.0 1.0
N27 A:5RC4000 4.9 77.5 1.0
CA A:LYS69 5.0 81.3 1.0
C11 A:5RC4000 5.0 74.0 1.0

Fluorine binding site 4 out of 5 in 5es1

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Fluorine binding site 4 out of 5 in the Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine 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 Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:87.4
occ:1.00
 F29 A:5RC4000 0.0 87.4 1.0
C28 A:5RC4000 1.3 84.8 1.0
F30 A:5RC4000 2.1 85.1 1.0
F31 A:5RC4000 2.2 81.9 1.0
C7 A:5RC4000 2.4 80.4 1.0
C8 A:5RC4000 3.0 75.9 1.0
C6 A:5RC4000 3.5 77.7 1.0
O A:ILE62 3.6 90.2 1.0
CB A:ILE62 3.9 88.5 1.0
N9 A:5RC4000 4.3 74.3 1.0
CD1 A:ILE62 4.4 82.8 1.0
C A:ILE62 4.5 89.6 1.0
CA A:ILE62 4.6 87.4 1.0
CG1 A:ILE62 4.6 87.4 1.0
N1 A:5RC4000 4.6 75.7 1.0
CG2 A:ILE62 4.6 86.9 1.0
CE1 A:TYR134 4.8 87.8 1.0
C2 A:5RC4000 4.9 73.2 1.0

Fluorine binding site 5 out of 5 in 5es1

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Fluorine binding site 5 out of 5 in the Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine 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 Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:81.9
occ:1.00
 F31 A:5RC4000 0.0 81.9 1.0
C28 A:5RC4000 1.4 84.8 1.0
F30 A:5RC4000 2.2 85.1 1.0
F29 A:5RC4000 2.2 87.4 1.0
C7 A:5RC4000 2.4 80.4 1.0
C6 A:5RC4000 2.8 77.7 1.0
O A:ALA135 3.3 82.2 1.0
CA A:GLY138 3.5 76.5 1.0
C8 A:5RC4000 3.7 75.9 1.0
N A:GLY138 3.8 77.0 1.0
CE1 A:TYR134 4.0 87.8 1.0
N1 A:5RC4000 4.1 75.7 1.0
OH A:TYR134 4.2 98.1 1.0
O A:SER136 4.3 86.0 1.0
CZ A:TYR134 4.4 94.1 1.0
C A:ALA135 4.4 83.3 1.0
C A:SER136 4.6 85.7 1.0
C A:GLY138 4.8 79.4 1.0
N9 A:5RC4000 4.8 74.3 1.0
CD1 A:TYR134 4.8 86.2 1.0
C A:ALA137 4.9 82.3 1.0
C2 A:5RC4000 4.9 73.2 1.0

Reference:

J.S.Sack, M.Gao, S.E.Kiefer, J.E.Myers, J.A.Newitt, S.Wu, C.Yan. Crystal Structure of Microtubule Affinity-Regulating Kinase 4 Catalytic Domain in Complex with A Pyrazolopyrimidine Inhibitor. Acta Crystallogr F Struct V. 72 129 2016BIOL Commun.
ISSN: ESSN 2053-230X
PubMed: 26841763
DOI: 10.1107/S2053230X15024747
Page generated: Thu Aug 1 09:10:31 2024

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