Fluorine in PDB 8owg: Crystal Structure of D1228V C-Met Bound By Compound 2

Enzymatic activity of Crystal Structure of D1228V C-Met Bound By Compound 2

All present enzymatic activity of Crystal Structure of D1228V C-Met Bound By Compound 2:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of D1228V C-Met Bound By Compound 2, PDB code: 8owg 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) 81.06 / 2.63
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 254.815, 46.198, 81.064, 90, 90, 90
R / Rfree (%) 28.1 / 32.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of D1228V C-Met Bound By Compound 2 (pdb code 8owg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of D1228V C-Met Bound By Compound 2, PDB code: 8owg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8owg

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Fluorine binding site 1 out of 6 in the Crystal Structure of D1228V C-Met Bound By Compound 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1401

b:38.2
occ:1.00
 F A:W401401 0.0 38.2 1.0
C16 A:W401401 1.4 38.5 1.0
C17 A:W401401 2.3 38.7 1.0
C15 A:W401401 2.3 38.7 1.0
CD1 A:ILE1145 2.9 50.3 1.0
CA A:GLY1128 3.4 40.4 1.0
CD2 A:LEU1142 3.4 41.9 1.0
C14 A:W401401 3.6 39.0 1.0
N A:GLY1128 3.6 40.2 1.0
C12 A:W401401 3.6 38.7 1.0
CG1 A:ILE1145 3.7 49.1 1.0
CD1 A:LEU1142 3.9 42.0 1.0
C13 A:W401401 4.1 38.8 1.0
C A:GLU1127 4.1 40.6 1.0
SD A:MET1131 4.3 48.8 1.0
O A:PHE1124 4.3 45.8 1.0
CG A:LEU1142 4.3 41.2 1.0
CG2 A:VAL1155 4.5 36.9 1.0
O A:GLU1127 4.5 40.6 1.0
CB A:GLU1127 4.6 43.3 1.0
F1 A:W401401 4.7 39.3 1.0
C A:GLY1128 4.7 40.6 1.0
CB A:ILE1145 4.8 48.2 1.0
C9 A:W401401 4.8 38.4 1.0
CZ A:PHE1124 4.8 47.9 1.0
CE1 A:PHE1124 4.8 48.1 1.0

Fluorine binding site 2 out of 6 in 8owg

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Fluorine binding site 2 out of 6 in the Crystal Structure of D1228V C-Met Bound By Compound 2


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 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1401

b:39.3
occ:1.00
 F1 A:W401401 0.0 39.3 1.0
C14 A:W401401 1.4 39.0 1.0
C15 A:W401401 2.3 38.7 1.0
C13 A:W401401 2.3 38.8 1.0
CD2 A:LEU1225 3.2 48.6 1.0
CD1 A:PHE1124 3.5 47.5 1.0
C16 A:W401401 3.6 38.5 1.0
C12 A:W401401 3.6 38.7 1.0
CG2 A:VAL1228 3.8 49.4 1.0
CE1 A:PHE1124 4.0 48.1 1.0
CB A:GLU1127 4.0 43.3 1.0
C17 A:W401401 4.1 38.7 1.0
CG A:GLU1127 4.1 47.8 1.0
CG A:PHE1124 4.4 46.8 1.0
CA A:PHE1124 4.4 45.8 1.0
O A:PHE1124 4.6 45.8 1.0
CG A:LEU1225 4.6 48.1 1.0
CB A:PHE1124 4.7 45.9 1.0
F A:W401401 4.7 38.2 1.0
C9 A:W401401 4.8 38.4 1.0
O A:W401401 4.9 39.0 1.0
CB A:VAL1228 5.0 48.8 1.0

Fluorine binding site 3 out of 6 in 8owg

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Fluorine binding site 3 out of 6 in the Crystal Structure of D1228V C-Met Bound By Compound 2


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 D1228V C-Met Bound By Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1401

b:36.3
occ:1.00
 F B:W401401 0.0 36.3 1.0
C16 B:W401401 1.4 36.1 1.0
C15 B:W401401 2.3 36.0 1.0
C17 B:W401401 2.3 35.7 1.0
CB B:ALA1226 3.0 39.1 1.0
CD1 B:PHE1124 3.5 50.8 1.0
CD2 B:LEU1112 3.6 58.5 1.0
C14 B:W401401 3.6 35.8 1.0
C12 B:W401401 3.6 35.2 1.0
CE1 B:PHE1124 4.0 51.5 1.0
C13 B:W401401 4.1 35.2 1.0
CG B:GLU1127 4.1 52.9 1.0
CB B:GLU1127 4.2 47.5 1.0
CA B:ALA1226 4.5 38.8 1.0
CG B:PHE1124 4.5 49.9 1.0
CA B:PHE1124 4.6 49.3 1.0
O B:PHE1124 4.7 50.4 1.0
F1 B:W401401 4.7 36.1 1.0
CB B:PHE1124 4.8 49.2 1.0
C9 B:W401401 4.8 35.0 1.0
O B:W401401 4.9 35.3 1.0

Fluorine binding site 4 out of 6 in 8owg

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Fluorine binding site 4 out of 6 in the Crystal Structure of D1228V C-Met Bound By Compound 2


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 D1228V C-Met Bound By Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1401

b:36.1
occ:1.00
 F1 B:W401401 0.0 36.1 1.0
C14 B:W401401 1.4 35.8 1.0
C15 B:W401401 2.3 36.0 1.0
C13 B:W401401 2.3 35.2 1.0
CD1 B:ILE1145 2.9 52.0 1.0
CA B:GLY1128 3.2 41.6 1.0
CG1 B:ILE1145 3.5 50.4 1.0
CD2 B:LEU1142 3.6 33.3 1.0
C16 B:W401401 3.6 36.1 1.0
N B:GLY1128 3.6 42.1 1.0
C12 B:W401401 3.6 35.2 1.0
O B:PHE1124 4.1 50.4 1.0
CD1 B:LEU1142 4.1 33.7 1.0
C17 B:W401401 4.1 35.7 1.0
CG2 B:VAL1155 4.2 37.4 1.0
C B:GLU1127 4.3 43.3 1.0
SD B:MET1131 4.3 43.5 1.0
CG B:LEU1142 4.5 33.4 1.0
C B:GLY1128 4.5 40.7 1.0
O B:GLU1127 4.6 43.3 1.0
CE1 B:PHE1124 4.6 51.5 1.0
CZ B:PHE1124 4.6 51.2 1.0
F B:W401401 4.7 36.3 1.0
C9 B:W401401 4.8 35.0 1.0
O B:GLY1128 4.9 40.7 1.0
CD1 B:PHE1124 5.0 50.8 1.0
CB B:MET1131 5.0 36.2 1.0

Fluorine binding site 5 out of 6 in 8owg

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Fluorine binding site 5 out of 6 in the Crystal Structure of D1228V C-Met Bound By Compound 2


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 D1228V C-Met Bound By Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1401

b:49.1
occ:1.00
 F C:W401401 0.0 49.1 1.0
C16 C:W401401 1.4 48.9 1.0
C17 C:W401401 2.3 48.7 1.0
C15 C:W401401 2.3 48.9 1.0
CG2 C:ILE1145 2.9 54.0 1.0
CA C:GLY1128 3.3 49.3 1.0
N C:GLY1128 3.3 50.1 1.0
CD2 C:LEU1142 3.4 51.6 1.0
C14 C:W401401 3.6 49.0 1.0
C12 C:W401401 3.6 48.3 1.0
C C:GLU1127 3.9 51.1 1.0
O C:PHE1124 4.1 55.5 1.0
C13 C:W401401 4.1 48.8 1.0
CB C:GLU1127 4.2 53.4 1.0
CB C:ILE1145 4.4 53.5 1.0
O C:GLU1127 4.4 51.3 1.0
SD C:MET1131 4.6 55.5 1.0
CG C:LEU1142 4.6 51.2 1.0
CD1 C:LEU1142 4.7 51.5 1.0
CE1 C:PHE1124 4.7 60.4 1.0
C C:GLY1128 4.7 48.5 1.0
F1 C:W401401 4.7 49.4 1.0
CA C:GLU1127 4.7 51.4 1.0
CE C:MET1131 4.7 55.1 1.0
CZ C:PHE1124 4.8 60.2 1.0
CD1 C:ILE1145 4.8 55.2 1.0
C9 C:W401401 4.8 47.4 1.0
CG1 C:ILE1145 4.8 54.1 1.0
CD1 C:PHE1124 5.0 59.7 1.0
CG1 C:VAL1155 5.0 54.9 1.0
CG2 C:VAL1155 5.0 54.9 1.0

Fluorine binding site 6 out of 6 in 8owg

Go back to Fluorine Binding Sites List in 8owg
Fluorine binding site 6 out of 6 in the Crystal Structure of D1228V C-Met Bound By Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of D1228V C-Met Bound By Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1401

b:49.4
occ:1.00
 F1 C:W401401 0.0 49.4 1.0
C14 C:W401401 1.4 49.0 1.0
C15 C:W401401 2.3 48.9 1.0
C13 C:W401401 2.3 48.8 1.0
OE1 C:GLU1127 2.9 68.9 1.0
CD C:GLU1127 3.3 66.3 1.0
OE2 C:GLU1127 3.3 67.6 1.0
C16 C:W401401 3.6 48.9 1.0
C12 C:W401401 3.6 48.3 1.0
CD1 C:PHE1124 3.8 59.7 1.0
CE1 C:PHE1124 3.9 60.4 1.0
C17 C:W401401 4.1 48.7 1.0
CG C:GLU1127 4.4 58.6 1.0
CB C:GLU1127 4.4 53.4 1.0
F C:W401401 4.7 49.1 1.0
CE C:MET1131 4.8 55.1 1.0
C9 C:W401401 4.8 47.4 1.0
O C:W401401 4.9 47.5 1.0
CG C:PHE1124 4.9 58.4 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 21:18:00 2024

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