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Fluorine in PDB 7avx: Mertk Kinase Domain in Complex with Nps-1034

Enzymatic activity of Mertk Kinase Domain in Complex with Nps-1034

All present enzymatic activity of Mertk Kinase Domain in Complex with Nps-1034:
2.7.10.1;

Protein crystallography data

The structure of Mertk Kinase Domain in Complex with Nps-1034, PDB code: 7avx was solved by M.Schimpl, J.W.M.Nissink, C.Blackett, K.Goldberg, E.J.Hennessy, E.Hardaker, W.Mccoull, L.Mcmurray, O.Collingwood, R.Overman, A.Pflug, M.Preston, P.Rawlins, E.Rivers, P.Smith, E.Underwood, C.Truman, J.Warwicker, J.Winter, S.Woodcock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 54.53 / 2.44
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.641, 92.694, 70.118, 90, 105.91, 90
R / Rfree (%) 21.4 / 25.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Mertk Kinase Domain in Complex with Nps-1034 (pdb code 7avx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Mertk Kinase Domain in Complex with Nps-1034, PDB code: 7avx:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7avx

Go back to Fluorine Binding Sites List in 7avx
Fluorine binding site 1 out of 4 in the Mertk Kinase Domain in Complex with Nps-1034


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mertk Kinase Domain in Complex with Nps-1034 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:48.9
occ:1.00
F1 A:S4K901 0.0 48.9 1.0
C16 A:S4K901 1.4 37.0 1.0
C17 A:S4K901 2.3 32.5 1.0
C15 A:S4K901 2.3 31.0 1.0
O2 A:S4K901 2.7 27.0 1.0
CG1 A:VAL601 3.2 33.6 1.0
C18 A:S4K901 3.6 27.8 1.0
C12 A:S4K901 3.6 32.4 1.0
C14 A:S4K901 3.6 27.9 1.0
CB A:LYS619 3.7 40.5 1.0
CD1 A:LEU671 3.8 36.3 1.0
CG2 A:VAL601 3.8 35.1 1.0
C19 A:S4K901 3.9 26.9 1.0
CB A:ALA617 4.0 30.2 1.0
C13 A:S4K901 4.1 29.4 1.0
CB A:VAL601 4.2 35.1 1.0
CG A:LYS619 4.3 52.6 1.0
N A:LYS619 4.4 37.7 1.0
CA A:LYS619 4.5 38.2 1.0
C A:VAL618 4.6 41.1 1.0
C A:ALA617 4.6 36.8 1.0
C22 A:S4K901 4.6 32.2 1.0
N2 A:S4K901 4.7 32.8 1.0
O A:VAL618 4.7 40.9 1.0
O A:ALA617 4.8 35.6 1.0
N A:VAL618 4.8 34.5 1.0
CA A:ALA617 4.9 30.7 1.0

Fluorine binding site 2 out of 4 in 7avx

Go back to Fluorine Binding Sites List in 7avx
Fluorine binding site 2 out of 4 in the Mertk Kinase Domain in Complex with Nps-1034


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mertk Kinase Domain in Complex with Nps-1034 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:45.8
occ:1.00
F A:S4K901 0.0 45.8 1.0
C8 A:S4K901 1.4 46.1 1.0
C7 A:S4K901 2.3 46.6 1.0
C9 A:S4K901 2.3 45.2 1.0
O A:PHE634 3.1 45.7 1.0
CD1 A:PHE634 3.3 42.9 1.0
CE1 A:PHE634 3.3 42.2 1.0
CB A:GLU637 3.5 44.0 1.0
N A:ALA638 3.5 43.5 1.0
C6 A:S4K901 3.6 44.0 1.0
C10 A:S4K901 3.6 43.9 1.0
OE1 A:GLU637 3.8 66.8 1.0
CB A:ALA638 3.9 43.6 1.0
CA A:ALA638 4.0 42.5 1.0
C A:PHE634 4.0 47.7 1.0
C A:GLU637 4.1 46.5 1.0
CG A:PHE634 4.1 43.2 1.0
C5 A:S4K901 4.1 42.7 1.0
CZ A:PHE634 4.1 43.0 1.0
CA A:PHE634 4.4 43.7 1.0
CA A:GLU637 4.4 43.0 1.0
CG1 A:VAL669 4.6 40.8 1.0
CG A:GLU637 4.6 56.4 1.0
CD A:GLU637 4.6 77.4 1.0
CD2 A:PHE634 4.8 44.8 1.0
CE2 A:PHE634 4.8 46.9 1.0
CB A:PHE634 4.8 44.6 1.0
O A:GLU637 4.8 45.2 1.0
CG1 A:VAL655 4.9 43.9 1.0
N A:GLU637 5.0 44.4 1.0

Fluorine binding site 3 out of 4 in 7avx

Go back to Fluorine Binding Sites List in 7avx
Fluorine binding site 3 out of 4 in the Mertk Kinase Domain in Complex with Nps-1034


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mertk Kinase Domain in Complex with Nps-1034 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:44.8
occ:1.00
F1 B:S4K901 0.0 44.8 1.0
C16 B:S4K901 1.3 38.5 1.0
C17 B:S4K901 2.3 35.6 1.0
C15 B:S4K901 2.3 32.5 1.0
O2 B:S4K901 2.7 32.4 1.0
CG1 B:VAL601 3.0 40.9 1.0
CG2 B:VAL601 3.3 41.1 1.0
CB B:LYS619 3.4 42.5 1.0
C12 B:S4K901 3.6 35.6 1.0
C14 B:S4K901 3.6 29.1 1.0
C18 B:S4K901 3.7 33.5 1.0
CB B:VAL601 3.7 42.2 1.0
CG B:LYS619 3.9 47.0 1.0
C19 B:S4K901 4.0 32.0 1.0
C13 B:S4K901 4.1 33.5 1.0
CD1 B:LEU671 4.1 37.4 1.0
CA B:LYS619 4.2 42.8 1.0
N B:LYS619 4.3 42.6 1.0
CB B:ALA617 4.4 27.5 1.0
C B:VAL618 4.5 43.8 1.0
O B:VAL618 4.6 44.9 1.0
CA B:VAL601 4.7 41.8 1.0
CD B:LYS619 4.7 48.8 1.0
C22 B:S4K901 4.8 34.7 1.0
N2 B:S4K901 4.8 40.8 1.0
C B:ALA617 4.8 35.4 1.0
CE1 B:PHE742 4.8 77.1 1.0
O1 B:S4K901 4.9 49.9 1.0
N B:VAL618 5.0 34.7 1.0

Fluorine binding site 4 out of 4 in 7avx

Go back to Fluorine Binding Sites List in 7avx
Fluorine binding site 4 out of 4 in the Mertk Kinase Domain in Complex with Nps-1034


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mertk Kinase Domain in Complex with Nps-1034 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:67.7
occ:1.00
F B:S4K901 0.0 67.7 1.0
C8 B:S4K901 1.4 63.4 1.0
C9 B:S4K901 2.3 58.5 1.0
C7 B:S4K901 2.3 61.9 1.0
CD1 B:LEU714 2.9 41.0 1.0
C10 B:S4K901 3.6 58.8 1.0
C6 B:S4K901 3.6 61.5 1.0
CE2 B:PHE719 3.7 63.0 1.0
CD2 B:LEU714 3.9 43.1 1.0
CD2 B:PHE719 3.9 61.8 1.0
CG B:LEU714 4.0 42.5 1.0
C5 B:S4K901 4.1 59.1 1.0
CD2 B:HIS721 4.2 47.7 1.0
OD1 B:ASP741 4.6 65.8 1.0
CG B:HIS721 4.6 46.5 1.0
NE2 B:HIS721 4.6 46.5 1.0
CZ B:PHE719 4.6 63.3 1.0
CG2 B:VAL739 4.7 39.4 1.0
CB B:LEU714 4.9 38.1 1.0
CA B:HIS721 5.0 44.2 1.0
CB B:HIS721 5.0 43.9 1.0

Reference:

J.W.M.Nissink, C.Blackett, M.Clarke, J.Disch, K.Goldberg, J.Guilinger, E.J.Hennessy, R.Jetson, D.Ginkunja, E.Hardaker, A.Keefe, W.Mccoull, L.Mcmurray, O.Collingwood, R.Overman, A.Pflug, M.Preston, P.Rawlins, E.Rivers, M.Schimpl, P.Smith, E.Underwood, C.Truman, J.Warwicker, J.Winter, S.Woodcock, Y.Zhang. Generating Selective Leads For Mer Kinase Inhibitors - Example of A Comprehensive Lead-Generation Strategy J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
Page generated: Fri Aug 2 05:44:52 2024

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