Atomistry » Fluorine » PDB 6oac-6onm » 6oko
Atomistry »
  Fluorine »
    PDB 6oac-6onm »
      6oko »

Fluorine in PDB 6oko: Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide

Enzymatic activity of Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide

All present enzymatic activity of Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide, PDB code: 6oko was solved by M.E.Pokross, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.26 / 2.10
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 144.760, 52.750, 103.750, 90.00, 130.82, 90.00
R / Rfree (%) 18 / 19.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide (pdb code 6oko). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide, PDB code: 6oko:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6oko

Go back to Fluorine Binding Sites List in 6oko
Fluorine binding site 1 out of 4 in the Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide


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 MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:43.8
occ:1.00
 F14 A:1FN4000 0.0 43.8 1.0
C13 A:1FN4000 1.4 41.7 1.0
C8 A:1FN4000 2.3 40.4 1.0
C12 A:1FN4000 2.3 40.6 1.0
H12 A:1FN4000 2.6 41.0 0.0
O7 A:1FN4000 2.7 40.0 1.0
H5 A:1FN4000 3.3 33.2 0.0
CB A:ALA49 3.5 32.5 1.0
C6 A:1FN4000 3.5 36.6 1.0
CB A:LYS51 3.5 38.5 1.0
CG1 A:VAL36 3.6 37.0 1.0
C9 A:1FN4000 3.6 37.9 1.0
C11 A:1FN4000 3.6 38.2 1.0
C5 A:1FN4000 3.7 33.2 1.0
CG2 A:VAL36 3.8 38.5 1.0
C10 A:1FN4000 4.1 37.6 1.0
N A:LYS51 4.2 37.4 1.0
CB A:VAL36 4.3 38.4 1.0
CA A:LYS51 4.4 37.2 1.0
C A:ALA49 4.4 37.9 1.0
CG A:LYS51 4.4 42.7 1.0
CD A:LYS51 4.4 46.0 1.0
H9 A:1FN4000 4.5 37.6 0.0
OG1 A:THR95 4.5 40.0 1.0
CA A:ALA49 4.5 33.0 1.0
N A:VAL50 4.6 34.1 1.0
C A:VAL50 4.7 41.3 1.0
O A:ALA49 4.7 38.1 1.0
C1 A:1FN4000 4.7 39.7 1.0
N15 A:1FN4000 4.8 37.0 1.0
O19 A:1FN4000 5.0 44.6 1.0

Fluorine binding site 2 out of 4 in 6oko

Go back to Fluorine Binding Sites List in 6oko
Fluorine binding site 2 out of 4 in the Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide


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 MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:49.0
occ:1.00
 F35 A:1FN4000 0.0 49.0 1.0
C32 A:1FN4000 1.4 42.9 1.0
C33 A:1FN4000 2.3 42.0 1.0
C31 A:1FN4000 2.3 42.2 1.0
H31 A:1FN4000 2.6 41.7 0.0
H33 A:1FN4000 2.6 42.1 0.0
CD1 A:LEU132 3.1 36.9 1.0
CD2 A:HIS141 3.5 38.5 1.0
C34 A:1FN4000 3.6 42.7 1.0
C30 A:1FN4000 3.6 41.4 1.0
CD2 A:LEU132 3.8 34.0 1.0
CB A:LEU159 4.0 31.6 1.0
CG A:LEU132 4.0 36.6 1.0
C26 A:1FN4000 4.1 40.6 1.0
NE2 A:HIS141 4.1 38.6 1.0
CG1 A:VAL73 4.2 33.6 1.0
O A:LEU159 4.2 32.2 1.0
C A:LEU159 4.3 34.4 1.0
CD1 A:LEU68 4.5 36.7 1.0
H30 A:1FN4000 4.5 41.3 0.0
H34 A:1FN4000 4.5 43.1 0.0
N A:ALA160 4.5 32.9 1.0
CG A:HIS141 4.6 37.8 1.0
CA A:ALA160 4.8 34.4 1.0
CA A:LEU159 4.8 31.7 1.0
CD2 A:LEU139 4.9 53.2 1.0
CG2 A:VAL73 4.9 33.1 1.0
CD1 A:LEU159 4.9 36.7 1.0
C A:ALA160 5.0 38.4 1.0

Fluorine binding site 3 out of 4 in 6oko

Go back to Fluorine Binding Sites List in 6oko
Fluorine binding site 3 out of 4 in the Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide


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 MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F4000

b:60.2
occ:1.00
 F14 B:1FN4000 0.0 60.2 1.0
C13 B:1FN4000 1.4 57.2 1.0
C12 B:1FN4000 2.3 57.2 1.0
C8 B:1FN4000 2.3 53.3 1.0
H12 B:1FN4000 2.6 57.5 0.0
O7 B:1FN4000 2.7 48.7 1.0
H5 B:1FN4000 3.2 43.8 0.0
CG1 B:VAL36 3.4 52.4 1.0
C6 B:1FN4000 3.5 44.8 1.0
CB B:ALA49 3.5 42.1 1.0
C11 B:1FN4000 3.6 57.5 1.0
C9 B:1FN4000 3.6 52.5 1.0
CB B:LYS51 3.6 49.2 1.0
C5 B:1FN4000 3.6 43.9 1.0
CG2 B:VAL36 3.8 55.3 1.0
C10 B:1FN4000 4.1 54.1 1.0
CB B:VAL36 4.2 55.0 1.0
CG B:LYS51 4.2 62.6 1.0
N B:LYS51 4.4 46.1 1.0
C B:ALA49 4.4 44.0 1.0
CA B:LYS51 4.5 47.6 1.0
H9 B:1FN4000 4.5 52.6 0.0
OG1 B:THR95 4.5 41.3 1.0
CA B:ALA49 4.5 41.7 1.0
N B:VAL50 4.6 41.7 1.0
C1 B:1FN4000 4.7 45.7 1.0
C B:VAL50 4.7 49.2 1.0
O B:ALA49 4.7 42.1 1.0
N15 B:1FN4000 4.8 59.6 1.0
C4 B:1FN4000 4.9 44.7 1.0
CD B:LYS51 5.0 69.7 1.0

Fluorine binding site 4 out of 4 in 6oko

Go back to Fluorine Binding Sites List in 6oko
Fluorine binding site 4 out of 4 in the Crystal Structure of MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide


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 MRIPK3 Complexed with N-(3-Fluoro-4-{1H- Pyrrolo[2,3-B]Pyridin-4-Yloxy}Phenyl)-1-(4-Fluorophenyl)-2-Oxo-1,2- Dihydropyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F4000

b:65.9
occ:1.00
 F35 B:1FN4000 0.0 65.9 1.0
C32 B:1FN4000 1.4 61.6 1.0
C31 B:1FN4000 2.3 58.5 1.0
C33 B:1FN4000 2.3 60.9 1.0
H31 B:1FN4000 2.6 57.5 0.0
H33 B:1FN4000 2.6 62.2 0.0
CD1 B:LEU132 3.2 50.4 1.0
CD2 B:HIS141 3.3 63.8 1.0
C30 B:1FN4000 3.6 57.2 1.0
C34 B:1FN4000 3.6 60.0 1.0
NE2 B:HIS141 3.9 63.0 1.0
CB B:LEU159 3.9 47.8 1.0
CD2 B:LEU132 4.0 50.6 1.0
C26 B:1FN4000 4.1 58.7 1.0
O B:LEU159 4.1 46.8 1.0
C B:LEU159 4.2 49.3 1.0
CG B:LEU132 4.2 50.2 1.0
CG1 B:VAL73 4.4 46.1 1.0
CG B:HIS141 4.4 64.1 1.0
N B:ALA160 4.4 48.6 1.0
H30 B:1FN4000 4.5 56.4 0.0
H34 B:1FN4000 4.5 61.5 0.0
CG B:LEU159 4.7 54.9 1.0
CD1 B:LEU68 4.7 47.8 1.0
CA B:ALA160 4.7 49.4 1.0
CA B:LEU159 4.7 46.2 1.0
CD2 B:LEU159 4.8 56.1 1.0
C B:ALA160 4.9 55.8 1.0
O B:ALA160 5.0 55.7 1.0
CD2 B:LEU139 5.0 68.2 1.0

Reference:

A.C.Hart, L.Abell, J.Guo, M.E.Mertzman, R.Padmanabha, J.E.Macor, C.Chaudhry, H.Lu, K.O'malley, P.J.Shaw, C.Weigelt, M.E.Pokross, K.Kish, K.S.Kim, L.Cornelius, A.E.Douglas, D.Calambur, P.Zhang, B.Carpenter, W.J.Pitts. Identification of RIPK3 Type II Inhibitors Using High-Throughput Mechanistic Studies in Hit Triage Acs Med.Chem.Lett. 2019.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.9B00065
Page generated: Thu Aug 1 23:42:39 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy