Fluorine in PDB 6zu8: Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib

Protein crystallography data

The structure of Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib, PDB code: 6zu8 was solved by J.A.Newman, A.E.Gavard, L.Shrestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.46 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.107, 49.269, 83.740, 90.00, 90.00, 90.00
R / Rfree (%) 21.8 / 26

Other elements in 6zu8:

The structure of Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib (pdb code 6zu8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib, PDB code: 6zu8:

Fluorine binding site 1 out of 1 in 6zu8

Go back to Fluorine Binding Sites List in 6zu8
Fluorine binding site 1 out of 1 in the Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib


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 Human Brachyury G177D Variant in Complex with Afatinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:63.0
occ:1.00
F18 A:0WN302 0.0 63.0 1.0
C13 A:0WN302 1.3 47.6 1.0
C12 A:0WN302 2.3 47.1 1.0
C15 A:0WN302 2.3 52.2 1.0
CL1 A:0WN302 2.9 65.5 1.0
CE1 A:HIS171 2.9 51.1 1.0
ND1 A:HIS171 3.0 41.3 1.0
NE2 A:HIS171 3.3 53.6 1.0
CG A:HIS171 3.4 47.5 1.0
C17 A:0WN302 3.6 43.1 1.0
CD2 A:HIS171 3.6 45.7 1.0
C14 A:0WN302 3.6 44.8 1.0
C16 A:0WN302 4.1 44.3 1.0
OG A:SER184 4.2 51.7 1.0
CB A:HIS171 4.3 39.8 1.0
CG2 A:ILE182 4.4 52.1 1.0
NH2 A:ARG169 4.8 43.2 1.0
OD2 A:ASP93 4.9 45.3 1.0
CD1 A:ILE182 5.0 60.2 1.0

Reference:

J.A.Newman, A.E.Gavard, L.Shrestha, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, O.Gileadi. Crystal Structure of Human Brachyury G177D Variant in Complex with Afatinib To Be Published.
Page generated: Sun Dec 13 13:46:46 2020

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