Manganese in PDB 4q0b: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with Gap- Rna/Dna and Nevirapine

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with Gap- Rna/Dna and Nevirapine:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with Gap- Rna/Dna and Nevirapine, PDB code: 4q0b was solved by K.Das, S.E.Martinez, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.39 / 3.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	89.716, 131.051, 141.631, 90.00, 100.69, 90.00
R / Rfree (%)	23.5 / 31.7

The binding sites of Manganese atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with Gap- Rna/Dna and Nevirapine (pdb code 4q0b). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with Gap- Rna/Dna and Nevirapine, PDB code: 4q0b:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with Gap- Rna/Dna and Nevirapine


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with Gap- Rna/Dna and Nevirapine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn902 b:73.9 occ:1.00 OD1 A:ASP443 2.3 43.3 1.0 O A:GLY444 2.7 45.0 1.0 CG A:ASP443 3.0 43.6 1.0 OD2 A:ASP443 3.1 54.9 1.0 ND2 A:ASN498 3.7 34.6 1.0 C A:GLY444 3.8 44.8 1.0 OE2 A:GLU478 3.9 58.1 1.0 OD2 A:ASP549 3.9 59.1 1.0 N A:GLY444 4.0 39.8 1.0 CB A:ASP443 4.4 35.1 1.0 CB A:ALA445 4.5 40.6 1.0 CA A:GLY444 4.5 38.0 1.0 OD1 A:ASN474 4.5 58.4 1.0 CG A:GLU478 4.6 38.7 1.0 N A:ALA445 4.7 43.8 1.0 CD A:GLU478 4.7 54.6 1.0 CG A:ASN498 4.8 35.1 1.0 CA A:ALA445 4.8 39.4 1.0 OD1 A:ASN498 4.9 35.2 1.0 C A:ASP443 4.9 37.1 1.0 CA A:ASP443 4.9 39.9 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with Gap- Rna/Dna and Nevirapine


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with Gap- Rna/Dna and Nevirapine within 5.0Å range: probe atom residue distance (Å) B Occ C:Mn902 b:63.8 occ:1.00 OD2 C:ASP443 2.5 37.9 1.0 OD1 C:ASP443 2.8 38.7 1.0 OD2 C:ASP549 3.0 47.4 1.0 CG C:ASP443 3.0 37.5 1.0 O C:GLY444 3.1 38.9 1.0 OP1 e:C8 3.6 0.6 1.0 CG C:ASP549 3.7 54.4 1.0 OE2 C:GLU478 3.8 66.0 1.0 OD1 C:ASP549 4.1 57.0 1.0 C C:GLY444 4.2 38.3 1.0 ND2 C:ASN498 4.3 37.5 1.0 CB C:ALA445 4.5 43.3 1.0 OD1 C:ASN498 4.5 38.9 1.0 CB C:ASP443 4.5 32.6 1.0 N C:GLY444 4.6 36.9 1.0 CB C:ASP549 4.8 47.8 1.0 CG C:ASN498 4.8 36.0 1.0 P e:C8 4.9 1.0 1.0 CD C:GLU478 5.0 62.1 1.0 CG2 C:VAL552 5.0 42.2 1.0 N C:ALA445 5.0 37.3 1.0

K.Das, S.E.Martinez, R.P.Bandwar, E.Arnold. Structures of Hiv-1 Rt-Rna/Dna Ternary Complexes with Datp and Nevirapine Reveal Conformational Flexibility of Rna/Dna: Insights Into Requirements For Rnase H Cleavage. Nucleic Acids Res. V. 42 8125 2014.
ISSN: ISSN 0305-1048
PubMed: 24880687
DOI: 10.1093/NAR/GKU487