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Arsenic in PDB 5hrs: Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002

Protein crystallography data

The structure of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002, PDB code: 5hrs was solved by R.T.Nolte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 17.86 / 1.86
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 72.517, 72.517, 65.693, 90.00, 90.00, 120.00
R / Rfree (%) 19.9 / 21.6

Other elements in 5hrs:

The structure of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002 (pdb code 5hrs). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002, PDB code: 5hrs:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 5hrs

Go back to Arsenic Binding Sites List in 5hrs
Arsenic binding site 1 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As301

b:37.8
occ:1.00
AS A:CAC301 0.0 37.8 1.0
C2 A:CAC301 1.9 35.5 1.0
C1 A:CAC301 2.0 36.6 1.0
SG A:CYS65 2.3 31.0 1.0
CB A:CYS65 3.1 28.0 1.0
OD1 A:ASN120 3.4 43.4 1.0
ND2 A:ASN120 3.4 31.8 1.0
N A:CYS65 3.5 27.9 1.0
CG A:ASN120 3.5 52.0 1.0
O A:HOH453 3.8 36.8 1.0
CA A:CYS65 3.9 27.8 1.0
O A:HOH446 3.9 51.4 1.0
CG A:GLU92 4.0 47.4 1.0
C A:ASP64 4.1 34.2 1.0
CD A:GLU92 4.1 61.0 1.0
OE2 A:GLU92 4.2 68.7 1.0
CB A:ASN120 4.5 33.5 1.0
CA A:ASP64 4.6 29.5 1.0
OG1 A:THR97 4.7 31.6 1.0
OE1 A:GLU92 4.7 47.0 1.0
O A:ASP64 4.8 34.8 1.0
O A:HOH450 4.9 50.3 1.0
CG A:LEU74 4.9 36.2 1.0
O A:HOH404 5.0 44.6 1.0

Arsenic binding site 2 out of 2 in 5hrs

Go back to Arsenic Binding Sites List in 5hrs
Arsenic binding site 2 out of 2 in the Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Hiv Integrase Catalytic Domain Containing F185K + A124N + T125A Mutations Complexed with GSK0002 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As302

b:51.8
occ:1.00
AS A:CAC302 0.0 51.8 1.0
C1 A:CAC302 1.9 46.5 1.0
C2 A:CAC302 2.0 43.8 1.0
SG A:CYS130 2.3 33.0 1.0
CB A:CYS130 3.2 29.3 1.0
CD1 A:ILE113 3.5 45.8 0.5
CG1 A:ILE113 4.1 33.7 0.5
CG1 A:VAL126 4.1 33.0 1.0
CG A:GLN137 4.4 69.5 1.0
CA A:CYS130 4.6 27.1 1.0
CG A:PHE121 4.7 37.3 1.0
O A:VAL126 4.7 29.9 1.0
CD2 A:PHE121 4.7 41.1 1.0
CB A:PHE121 4.8 33.2 1.0
CG2 A:ILE135 4.8 35.5 1.0
O A:ILE135 4.9 33.7 1.0
OE1 A:GLN137 4.9 74.3 1.0

Reference:

K.Gupta, V.Turkki, S.Sherrill-Mix, Y.Hwang, G.Eilers, L.Taylor, C.Mcdanal, P.Wang, D.Temelkoff, R.T.Nolte, E.Velthuisen, J.Jeffrey, G.D.Van Duyne, F.D.Bushman. Structural Basis For Inhibitor-Induced Aggregation of Hiv Integrase. Plos Biol. V. 14 02584 2016.
ISSN: ESSN 1545-7885
PubMed: 27935939
DOI: 10.1371/JOURNAL.PBIO.1002584
Page generated: Sat Dec 12 01:46:51 2020

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