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Arsenic in PDB 4e1m: Crystal Structure of Hiv-1 Integrase with A Non-Catayltic Site Inhibitor

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Integrase with A Non-Catayltic Site Inhibitor, PDB code: 4e1m was solved by E.B.Lansdon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.07 / 1.90
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 71.794, 71.794, 65.329, 90.00, 90.00, 120.00
R / Rfree (%) 23.8 / 27.3

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Crystal Structure of Hiv-1 Integrase with A Non-Catayltic Site Inhibitor (pdb code 4e1m). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Crystal Structure of Hiv-1 Integrase with A Non-Catayltic Site Inhibitor, PDB code: 4e1m:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4e1m

Go back to Arsenic Binding Sites List in 4e1m
Arsenic binding site 1 out of 2 in the Crystal Structure of Hiv-1 Integrase with A Non-Catayltic Site Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of Hiv-1 Integrase with A Non-Catayltic Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As65

b:29.9
occ:0.51
AS A:CAF65 0.0 29.9 0.5
O1 A:CAF65 2.0 41.5 0.7
CE1 A:CAF65 2.0 40.4 1.0
SG A:CAF65 2.2 36.8 1.0
CB A:CAF65 3.1 36.8 1.0
ND2 A:ASN120 3.1 41.5 1.0
O A:HOH418 3.5 35.7 1.0
N A:CAF65 3.6 31.7 1.0
CA A:CAF65 3.8 33.9 1.0
O A:HOH405 3.8 37.0 1.0
CG A:ASN120 4.0 38.9 1.0
OE2 A:GLU92 4.0 57.5 1.0
C A:ASP64 4.2 40.2 1.0
CB A:ASN120 4.4 37.8 1.0
CD A:GLU92 4.4 49.3 1.0
O A:HOH409 4.6 46.7 1.0
OG1 A:THR97 4.7 37.2 1.0
CA A:ASP64 4.7 35.4 1.0
CG A:LEU74 4.7 38.7 1.0
OD1 A:ASN120 4.8 42.0 1.0
O A:ASP64 4.8 36.6 1.0
CG A:GLU92 4.9 51.6 1.0
OE1 A:GLU92 4.9 48.8 1.0

Arsenic binding site 2 out of 2 in 4e1m

Go back to Arsenic Binding Sites List in 4e1m
Arsenic binding site 2 out of 2 in the Crystal Structure of Hiv-1 Integrase with A Non-Catayltic Site Inhibitor


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of Hiv-1 Integrase with A Non-Catayltic Site Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As130

b:46.8
occ:1.00
AS A:CAF130 0.0 46.8 1.0
O1 A:CAF130 2.0 47.6 1.0
CE1 A:CAF130 2.0 41.4 1.0
SG A:CAF130 2.2 36.4 1.0
CB A:CAF130 3.2 35.0 1.0
OE1 A:GLN137 3.2 61.6 1.0
CD1 A:PHE121 4.2 37.5 1.0
CG1 A:VAL126 4.3 32.5 1.0
CB A:GLN137 4.3 62.1 1.0
CD A:GLN137 4.4 59.4 1.0
CB A:PHE121 4.5 33.5 1.0
O A:VAL126 4.6 30.1 1.0
CA A:CAF130 4.6 30.9 1.0
CG2 A:ILE135 4.7 34.6 1.0
CG A:PHE121 4.8 39.2 1.0
CD1 A:LEU101 4.9 34.9 1.0
CG A:GLN137 4.9 59.1 1.0
O A:PHE121 5.0 38.0 1.0
O A:ILE135 5.0 36.5 1.0

Reference:

M.Tsiang, G.S.Jones, A.Niedziela-Majka, E.Kan, E.B.Lansdon, W.Huang, M.Hung, D.Samuel, N.Novikov, Y.Xu, M.Mitchell, H.Guo, K.Babaoglu, X.Liu, R.Geleziunas, R.Sakowicz. New Class of Hiv-1 Integrase (in) Inhibitors with A Dual Mode of Action. J.Biol.Chem. V. 287 21189 2012.
ISSN: ISSN 0021-9258
PubMed: 22535962
DOI: 10.1074/JBC.M112.347534
Page generated: Tue Oct 27 16:52:32 2020

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