Fluorine in PDB 8ov7: Crystal Structure of D1228V C-Met Bound By Compound 10

Enzymatic activity of Crystal Structure of D1228V C-Met Bound By Compound 10

All present enzymatic activity of Crystal Structure of D1228V C-Met Bound By Compound 10:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of D1228V C-Met Bound By Compound 10, PDB code: 8ov7 was solved by G.W.Collie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.27 / 1.95
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 111.645, 111.645, 130.432, 90, 90, 90
R / Rfree (%) 27.3 / 28.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of D1228V C-Met Bound By Compound 10 (pdb code 8ov7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of D1228V C-Met Bound By Compound 10, PDB code: 8ov7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8ov7

Go back to Fluorine Binding Sites List in 8ov7
Fluorine binding site 1 out of 2 in the Crystal Structure of D1228V C-Met Bound By Compound 10


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 D1228V C-Met Bound By Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1401

b:27.3
occ:1.00
F A:W3W1401 0.0 27.3 1.0
C19 A:W3W1401 1.4 26.1 1.0
C18 A:W3W1401 2.3 25.9 1.0
C20 A:W3W1401 2.3 24.8 1.0
CG2 A:VAL1228 3.2 26.8 1.0
C17 A:W3W1401 3.6 25.7 1.0
C15 A:W3W1401 3.6 24.4 1.0
CD1 A:PHE1124 3.6 29.4 1.0
CD2 A:LEU1225 3.8 27.4 1.0
O A:HOH1626 3.9 23.2 1.0
CA A:PHE1124 4.0 25.3 1.0
CB A:GLU1127 4.0 26.0 1.0
C16 A:W3W1401 4.1 25.1 1.0
O A:PHE1124 4.3 24.2 1.0
CB A:PHE1124 4.3 26.0 1.0
CB A:VAL1228 4.4 27.2 1.0
CG A:GLU1127 4.4 31.4 1.0
CG A:PHE1124 4.4 27.7 1.0
CE1 A:PHE1124 4.5 30.0 1.0
O A:HOH1605 4.6 25.8 1.0
C A:PHE1124 4.7 24.4 1.0
F1 A:W3W1401 4.7 25.7 1.0
C12 A:W3W1401 4.8 23.4 1.0
O A:W3W1401 4.9 23.5 1.0
N A:PHE1124 4.9 25.0 1.0
CD2 A:LEU1112 4.9 44.6 1.0

Fluorine binding site 2 out of 2 in 8ov7

Go back to Fluorine Binding Sites List in 8ov7
Fluorine binding site 2 out of 2 in the Crystal Structure of D1228V C-Met Bound By Compound 10


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 D1228V C-Met Bound By Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1401

b:25.7
occ:1.00
F1 A:W3W1401 0.0 25.7 1.0
C17 A:W3W1401 1.4 25.7 1.0
C18 A:W3W1401 2.3 25.9 1.0
C16 A:W3W1401 2.3 25.1 1.0
CA A:GLY1128 3.1 24.4 1.0
CG2 A:ILE1145 3.2 29.9 1.0
CD2 A:LEU1142 3.5 22.8 1.0
N A:GLY1128 3.5 24.3 1.0
C19 A:W3W1401 3.6 26.1 1.0
C15 A:W3W1401 3.6 24.4 1.0
O A:PHE1124 4.0 24.2 1.0
C20 A:W3W1401 4.1 24.8 1.0
CD1 A:LEU1142 4.1 22.5 1.0
C A:GLU1127 4.2 24.4 1.0
CG A:LEU1142 4.4 22.0 1.0
C A:GLY1128 4.5 24.6 1.0
SD A:MET1131 4.5 43.0 1.0
CE1 A:PHE1124 4.5 30.0 1.0
CG2 A:VAL1155 4.5 26.1 1.0
O A:GLU1127 4.6 24.8 1.0
CB A:ILE1145 4.7 29.7 1.0
F A:W3W1401 4.7 27.3 1.0
CD1 A:PHE1124 4.7 29.4 1.0
O A:GLY1128 4.8 24.7 1.0
C12 A:W3W1401 4.8 23.4 1.0
CD1 A:ILE1145 4.9 32.3 1.0
CG1 A:VAL1155 4.9 25.6 1.0
CB A:GLU1127 5.0 26.0 1.0
CZ A:PHE1124 5.0 29.4 1.0

Reference:

I.N.Michaelides, G.W.Collie, U.Borjesson, C.Vasalou, O.Alkhatib, L.Barlind, T.Cheung, I.L.Dale, K.J.Embrey, E.J.Hennessy, P.Khurana, C.M.Koh, M.L.Lamb, J.Liu, T.A.Moss, D.J.O'neill, C.Phillips, J.Shaw, A.Snijder, R.I.Storer, C.J.Stubbs, F.Han, C.Li, J.Qiao, D.Q.Sun, J.Wang, P.Wang, W.Yang. Discovery and Optimization of the First Atp Competitive Type-III C-Met Inhibitor. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37343272
DOI: 10.1021/ACS.JMEDCHEM.3C00401
Page generated: Fri Aug 2 21:16:45 2024

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