Cobalt in PDB 1ztz: Crystal Structure of Hiv Protease- Metallacarborane Complex

All present enzymatic activity of Crystal Structure of Hiv Protease- Metallacarborane Complex:
3.4.23.16;

The structure of Crystal Structure of Hiv Protease- Metallacarborane Complex, PDB code: 1ztz was solved by P.Cigler, M.Kozisek, P.Rezacova, J.Brynda, Z.Otwinowski, J.Sedlacek, J.Bodem, H.-G.Kraeusslich, V.Kral, J.Konvalinka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.81 / 2.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	85.321, 67.181, 42.498, 90.00, 94.99, 90.00
R / Rfree (%)	17.6 / 23.3

The binding sites of Cobalt atom in the Crystal Structure of Hiv Protease- Metallacarborane Complex (pdb code 1ztz). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Crystal Structure of Hiv Protease- Metallacarborane Complex, PDB code: 1ztz:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Crystal Structure of Hiv Protease- Metallacarborane Complex


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of Hiv Protease- Metallacarborane Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Co1002 b:36.5 occ:1.00 CO B:CB51002 0.0 36.5 1.0 B8 B:CB51002 2.0 43.1 1.0 B4 B:CB51002 2.0 41.0 1.0 B24 B:CB51002 2.0 39.6 1.0 B7 B:CB51002 2.1 42.5 1.0 C21 B:CB51002 2.1 42.4 1.0 B28 B:CB51002 2.1 41.4 1.0 C1 B:CB51002 2.1 42.2 1.0 C2 B:CB51002 2.1 44.2 1.0 B27 B:CB51002 2.1 41.0 1.0 C22 B:CB51002 2.1 40.3 1.0 B9 B:CB51002 3.3 42.5 1.0 B12 B:CB51002 3.3 42.7 1.0 B29 B:CB51002 3.3 39.8 1.0 B5 B:CB51002 3.3 41.7 1.0 B25 B:CB51002 3.3 41.5 1.0 B32 B:CB51002 3.3 40.2 1.0 B11 B:CB51002 3.3 43.4 1.0 B6 B:CB51002 3.3 43.0 1.0 B31 B:CB51002 3.4 40.4 1.0 B26 B:CB51002 3.4 40.3 1.0 B10 B:CB51002 3.9 41.7 1.0 B30 B:CB51002 3.9 40.3 1.0 CA P:ALA3 4.6 65.6 1.0 O B:HOH1065 4.7 28.8 0.5 CB P:ALA3 4.9 65.3 1.0

Cobalt binding site 2 out of 2 in the Crystal Structure of Hiv Protease- Metallacarborane Complex


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of Hiv Protease- Metallacarborane Complex within 5.0Å range: probe atom residue distance (Å) B Occ P:Co1001 b:45.5 occ:1.00 CO P:CB51001 0.0 45.5 1.0 B8 P:CB51001 2.0 46.1 1.0 B7 P:CB51001 2.0 45.3 1.0 B24 P:CB51001 2.0 44.5 1.0 B4 P:CB51001 2.0 47.5 1.0 C21 P:CB51001 2.1 44.6 1.0 C22 P:CB51001 2.1 45.6 1.0 B27 P:CB51001 2.1 46.0 1.0 C2 P:CB51001 2.1 48.2 1.0 B28 P:CB51001 2.1 44.9 1.0 C1 P:CB51001 2.1 47.7 1.0 B9 P:CB51001 3.3 47.6 1.0 B12 P:CB51001 3.3 46.8 1.0 B29 P:CB51001 3.3 44.6 1.0 B5 P:CB51001 3.3 47.2 1.0 B32 P:CB51001 3.3 44.2 1.0 B11 P:CB51001 3.3 48.0 1.0 B25 P:CB51001 3.3 43.7 1.0 B6 P:CB51001 3.4 47.1 1.0 B31 P:CB51001 3.4 44.4 1.0 B26 P:CB51001 3.4 46.0 1.0 B10 P:CB51001 3.9 47.2 1.0 B30 P:CB51001 3.9 44.3 1.0 CD A:PRO81 4.9 33.0 1.0 OG1 A:THR80 4.9 31.7 1.0

P.Cigler, M.Kozisek, P.Rezacova, J.Brynda, Z.Otwinowski, J.Pokorna, J.Plesek, B.Gruner, L.Doleckova-Maresova, M.Masa, J.Sedlacek, J.Bodem, H.-G.Kraeusslich, V.Kral, J.Konvalinka. From Nonpeptide Toward Noncarbon Protease Inhibitors: Metallacarboranes As Specific and Potent Inhibitors of Hiv Protease Proc.Natl.Acad.Sci.Usa V. 102 15394 2005.
ISSN: ISSN 0027-8424
PubMed: 16227435
DOI: 10.1073/PNAS.0507577102