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Fluorine in PDB 5rxs: INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938

Enzymatic activity of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938

All present enzymatic activity of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938:
3.1.3.36; 3.1.3.56; 3.1.3.86;

Protein crystallography data

The structure of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938, PDB code: 5rxs was solved by W.J.Bradshaw, J.A.Newman, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.09 / 1.37
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.475, 79.146, 89.252, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 19.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938 (pdb code 5rxs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938, PDB code: 5rxs:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5rxs

Go back to Fluorine Binding Sites List in 5rxs
Fluorine binding site 1 out of 6 in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:37.9
occ:0.54
 F A:S8G901 0.0 37.9 0.5
C8 A:S8G901 1.4 35.4 0.5
F1 A:S8G901 2.2 33.5 0.5
F2 A:S8G901 2.2 33.5 0.5
C7 A:S8G901 2.3 35.1 0.5
NH1 A:ARG623 3.2 19.2 0.2
C6 A:S8G901 3.3 35.4 0.5
NH2 A:ARG623 3.6 12.9 0.2
NH2 A:ARG623 3.6 12.9 0.1
CZ A:ARG623 3.8 13.1 0.1
CZ A:ARG623 3.8 13.2 0.2
CZ A:ARG623 3.9 17.3 0.2
NH1 A:ARG623 3.9 13.5 0.1
NH1 A:ARG623 3.9 13.5 0.2
NE A:ARG623 4.0 16.2 0.2
O A:HOH1310 4.1 21.4 1.0
CD2 A:LEU620 4.1 18.4 1.0
NE A:ARG623 4.4 13.1 0.2
NE A:ARG623 4.4 13.0 0.1
C5 A:S8G901 4.5 36.1 0.5
CB A:ARG623 4.5 11.1 0.1
CB A:ARG623 4.5 11.0 0.2
CB A:ARG623 4.6 12.1 0.2
NH2 A:ARG624 4.7 9.7 0.2
O A:S8G901 4.7 36.1 0.5
O A:LEU620 4.7 11.2 1.0
O A:HOH1301 4.8 21.1 1.0
NH2 A:ARG623 4.9 17.7 0.2
CD A:ARG623 4.9 12.1 0.2
CD A:ARG623 4.9 12.1 0.1
N A:ARG624 4.9 11.2 0.1
N A:ARG624 5.0 12.1 0.2
N A:ARG624 5.0 10.4 0.2

Fluorine binding site 2 out of 6 in 5rxs

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Fluorine binding site 2 out of 6 in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:33.5
occ:0.54
 F1 A:S8G901 0.0 33.5 0.5
C8 A:S8G901 1.4 35.4 0.5
F2 A:S8G901 2.2 33.5 0.5
F A:S8G901 2.2 37.9 0.5
C7 A:S8G901 2.3 35.1 0.5
CB A:ARG624 3.1 9.9 0.2
CA A:ARG624 3.2 10.5 0.2
CA A:ARG624 3.2 11.7 0.1
CA A:ARG624 3.2 12.9 0.2
CB A:ARG624 3.3 11.9 0.1
CB A:ARG624 3.3 13.7 0.2
CG A:ARG624 3.4 10.2 0.2
N A:ARG624 3.4 11.2 0.1
N A:ARG624 3.4 12.1 0.2
N A:ARG624 3.5 10.4 0.2
C6 A:S8G901 3.6 35.4 0.5
NE A:ARG624 3.6 9.9 0.2
CZ A:ARG624 3.7 9.9 0.2
CG A:ARG624 3.8 12.9 0.1
O A:LEU620 3.9 11.2 1.0
CG A:ARG624 4.0 16.2 0.2
NH2 A:ARG624 4.0 9.7 0.2
C A:ARG623 4.0 11.4 0.2
C A:ARG623 4.1 10.7 0.1
C A:ARG623 4.1 10.4 0.2
CD A:ARG624 4.1 10.1 0.2
NE A:ARG624 4.2 13.9 0.1
NH1 A:ARG624 4.2 9.7 0.2
O A:ARG623 4.4 12.0 0.2
CB A:ARG623 4.5 11.0 0.2
CB A:ARG623 4.5 11.1 0.1
CD A:ARG624 4.5 17.9 0.2
CB A:ARG623 4.6 12.1 0.2
O A:ARG623 4.6 10.8 0.1
O A:ARG623 4.6 10.7 0.2
CD A:ARG624 4.6 13.4 0.1
C A:ARG624 4.7 12.5 0.2
C A:ARG624 4.7 11.8 0.1
C A:ARG624 4.7 11.1 0.2
C5 A:S8G901 4.8 36.1 0.5
CZ A:ARG624 4.9 13.9 0.1
O A:S8G901 4.9 36.1 0.5
NH1 A:ARG623 4.9 19.2 0.2
CA A:ARG623 4.9 10.9 0.1
CA A:ARG623 4.9 10.8 0.2
CA A:ARG623 4.9 11.7 0.2
C A:LEU620 4.9 10.4 1.0

Fluorine binding site 3 out of 6 in 5rxs

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Fluorine binding site 3 out of 6 in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:33.5
occ:0.54
 F2 A:S8G901 0.0 33.5 0.5
C8 A:S8G901 1.4 35.4 0.5
F1 A:S8G901 2.2 33.5 0.5
F A:S8G901 2.2 37.9 0.5
C7 A:S8G901 2.4 35.1 0.5
C6 A:S8G901 2.6 35.4 0.5
NH1 A:ARG623 3.3 19.2 0.2
CZ A:ARG623 3.6 17.3 0.2
CB A:ARG623 3.6 11.1 0.1
CB A:ARG623 3.6 11.0 0.2
CB A:ARG623 3.7 12.1 0.2
C A:ARG623 3.7 11.4 0.2
O A:ARG623 3.7 12.0 0.2
C A:ARG623 3.7 10.7 0.1
C A:ARG623 3.7 10.4 0.2
O A:HOH1069 3.8 8.6 0.2
N A:ARG624 3.8 11.2 0.1
N A:ARG624 3.8 12.1 0.2
O A:ARG623 3.9 10.8 0.1
O A:ARG623 3.9 10.7 0.2
N A:ARG624 3.9 10.4 0.2
CZ A:ARG623 4.0 13.1 0.1
CZ A:ARG623 4.0 13.2 0.2
NH2 A:ARG623 4.0 17.7 0.2
NH1 A:ARG623 4.0 13.5 0.1
NH1 A:ARG623 4.0 13.5 0.2
NE A:ARG623 4.0 16.2 0.2
NE A:ARG623 4.1 13.1 0.2
NE A:ARG623 4.1 13.0 0.1
CA A:ARG624 4.1 10.5 0.2
CA A:ARG624 4.1 12.9 0.2
CA A:ARG624 4.1 11.7 0.1
C5 A:S8G901 4.2 36.1 0.5
CA A:ARG623 4.3 10.9 0.1
CA A:ARG623 4.3 10.8 0.2
CA A:ARG623 4.3 11.7 0.2
NH2 A:ARG623 4.5 12.9 0.2
NH2 A:ARG623 4.5 12.9 0.1
CG A:ARG623 4.7 11.4 0.2
CG A:ARG623 4.7 11.5 0.1
CB A:ARG624 4.7 9.9 0.2
CG A:ARG623 4.7 12.9 0.2
CD A:ARG623 4.7 12.1 0.2
CD A:ARG623 4.7 12.1 0.1
O A:HOH1114 4.7 13.8 1.0
O A:S8G901 4.8 36.1 0.5
CB A:ARG624 4.9 13.7 0.2
CB A:ARG624 4.9 11.9 0.1
O A:LEU620 4.9 11.2 1.0
CD A:ARG623 5.0 14.2 0.2

Fluorine binding site 4 out of 6 in 5rxs

Go back to Fluorine Binding Sites List in 5rxs
Fluorine binding site 4 out of 6 in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:42.3
occ:0.72
 F A:S8G902 0.0 42.3 0.7
C8 A:S8G902 1.4 41.8 0.7
F2 A:S8G902 2.2 40.7 0.7
F1 A:S8G902 2.2 43.9 0.7
C7 A:S8G902 2.4 42.3 0.7
C6 A:S8G902 2.8 42.1 0.7
CB A:LYS718 4.1 21.7 0.7
C5 A:S8G902 4.4 43.7 0.7
CD A:LYS718 4.8 22.6 0.7

Fluorine binding site 5 out of 6 in 5rxs

Go back to Fluorine Binding Sites List in 5rxs
Fluorine binding site 5 out of 6 in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:43.9
occ:0.72
 F1 A:S8G902 0.0 43.9 0.7
C8 A:S8G902 1.4 41.8 0.7
F2 A:S8G902 2.2 40.7 0.7
F A:S8G902 2.2 42.3 0.7
C7 A:S8G902 2.4 42.3 0.7
C6 A:S8G902 3.7 42.1 0.7
C5 A:S8G902 5.0 43.7 0.7

Fluorine binding site 6 out of 6 in 5rxs

Go back to Fluorine Binding Sites List in 5rxs
Fluorine binding site 6 out of 6 in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z1818332938 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F902

b:40.7
occ:0.72
 F2 A:S8G902 0.0 40.7 0.7
C8 A:S8G902 1.4 41.8 0.7
F1 A:S8G902 2.2 43.9 0.7
F A:S8G902 2.2 42.3 0.7
C7 A:S8G902 2.4 42.3 0.7
C6 A:S8G902 3.2 42.1 0.7
C5 A:S8G902 4.5 43.7 0.7
O A:S8G902 4.8 40.2 0.7

Reference:

W.J.Bradshaw, J.A.Newman, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, O.Gileadi. INPP5D Pandda Analysis Group Deposition To Be Published.
Page generated: Thu Aug 1 14:01:58 2024

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