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Iodine in PDB 2be2: Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with R221239

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with R221239

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with R221239:
2.7.7.49;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with R221239, PDB code: 2be2 was solved by D.M.Himmel, K.Das, A.D.Clark Jr., S.H.Hughes, A.Benjahad, S.Oumouch, J.Guillemont, S.Coupa, A.Poncelet, I.Csoka, C.Meyer, K.Andries, C.H.Nguyen, D.S.Grierson, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.95 / 2.43
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 223.853, 68.798, 104.430, 90.00, 107.22, 90.00
R / Rfree (%) 23.5 / 26.5

Other elements in 2be2:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with R221239 also contains other interesting chemical elements:

Manganese (Mn) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with R221239 (pdb code 2be2). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with R221239, PDB code: 2be2:

Iodine binding site 1 out of 1 in 2be2

Go back to Iodine Binding Sites List in 2be2
Iodine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with R221239


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with R221239 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I4002

b:88.9
occ:1.00
 I9 A:R224002 0.0 88.9 1.0
C3 A:R224002 2.0 51.3 1.0
C4 A:R224002 3.0 43.6 1.0
C2 A:R224002 3.1 51.0 1.0
O7' A:R224002 3.2 43.2 1.0
O8 A:R224002 3.4 40.0 1.0
O A:TYR188 3.4 56.9 1.0
CD1 A:TYR181 3.7 53.7 1.0
N A:GLY190 3.8 56.4 1.0
C1' A:R224002 3.9 45.0 1.0
C A:TYR188 3.9 51.9 1.0
CE1 A:TYR181 4.0 40.7 1.0
CA A:GLY190 4.1 61.7 1.0
CB A:TYR188 4.1 47.6 1.0
C6' A:R224002 4.2 49.2 1.0
C A:VAL189 4.2 56.8 1.0
CG2 A:VAL179 4.3 66.1 1.0
O A:VAL179 4.3 58.6 1.0
N1 A:R224002 4.3 46.2 1.0
C5 A:R224002 4.3 46.0 1.0
CG2 A:VAL106 4.4 50.2 1.0
N A:VAL189 4.5 48.8 1.0
CA A:VAL189 4.6 53.9 1.0
CG A:TYR181 4.6 51.2 1.0
CA A:TYR188 4.7 45.5 1.0
CG1 A:VAL106 4.7 51.5 1.0
O A:VAL189 4.8 59.1 1.0
C6 A:R224002 4.8 44.8 1.0
C2' A:R224002 5.0 44.8 1.0

Reference:

D.M.Himmel, K.Das, A.D.Clark Jr., S.H.Hughes, A.Benjahad, S.Oumouch, J.Guillemont, S.Coupa, A.Poncelet, I.Csoka, C.Meyer, K.Andries, C.H.Nguyen, D.S.Grierson, E.Arnold. Crystal Structures For Hiv-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective Against A Broad Range of Drug-Resistant Strains. J.Med.Chem. V. 48 7582 2005.
ISSN: ISSN 0022-2623
PubMed: 16302798
DOI: 10.1021/JM0500323
Page generated: Sun Aug 11 13:31:20 2024

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