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Magnesium in PDB 1s6p: Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943

Enzymatic activity of Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943

All present enzymatic activity of Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943:
2.7.7.49;

Protein crystallography data

The structure of Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943, PDB code: 1s6p was solved by K.Das, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.90
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 226.700, 67.400, 104.300, 90.00, 107.00, 90.00
R / Rfree (%) 24.5 / 31.2

Other elements in 1s6p:

The structure of Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943 (pdb code 1s6p). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943, PDB code: 1s6p:

Magnesium binding site 1 out of 1 in 1s6p

Go back to Magnesium Binding Sites List in 1s6p
Magnesium binding site 1 out of 1 in the Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg601

b:79.2
occ:1.00
OD2 A:ASP498 2.0 86.9 1.0
O A:HOH1001 2.3 51.7 1.0
OD2 A:ASP443 2.4 87.3 1.0
OD1 A:ASP549 2.5 1.0 1.0
OD1 A:ASP443 2.5 82.7 1.0
CG A:ASP498 2.7 83.1 1.0
CG A:ASP443 2.7 85.8 1.0
OD1 A:ASP498 3.4 84.4 1.0
CB A:ASP498 3.5 74.4 1.0
CG A:ASP549 3.6 0.4 1.0
ND2 A:ASN545 3.9 0.2 1.0
CB A:ASP443 4.1 81.9 1.0
OD1 A:ASN545 4.3 0.4 1.0
OD2 A:ASP549 4.4 0.1 1.0
CB A:ALA538 4.4 95.2 1.0
CB A:ASP549 4.4 0.1 1.0
CA A:ALA538 4.5 96.8 1.0
CG A:ASN545 4.6 0.8 1.0
CA A:ASP549 4.9 0.8 1.0
CA A:ASP498 4.9 68.0 1.0

Reference:

K.Das, A.D.Clark Jr., P.Lewi, J.Heeres, M.Dejonge, L.Koymans, H.Vinkers, F.Daeyaert, D.W.Ludovici, M.J.Kukla, B.Decorte, R.W.Kavash, C.Y.Ho, H.Ye, M.Lichtenstein, K.Andries, R.Pauwles, M.-P.Debethune, P.L.Boyer, P.Clark, S.H.Hughes, P.A.Janssen, E.Arnold. Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-Nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective Against Wild-Type and Drug-Resistant Hiv-1 Variants J.Med.Chem. V. 47 2550 2004.
ISSN: ISSN 0022-2623
PubMed: 15115397
DOI: 10.1021/JM030558S
Page generated: Tue Aug 13 13:16:31 2024

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