Cobalt in PDB 3i8w: Crystal Structure of A Metallacarborane Inhibitor Bound to Hiv Protease

Enzymatic activity of Crystal Structure of A Metallacarborane Inhibitor Bound to Hiv Protease

All present enzymatic activity of Crystal Structure of A Metallacarborane Inhibitor Bound to Hiv Protease:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of A Metallacarborane Inhibitor Bound to Hiv Protease, PDB code: 3i8w was solved by P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	23.78 / 1.70
*Space group*	C 2 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	58.158, 92.343, 48.952, 90.00, 90.00, 90.00
*R / R_free (%)*	17.6 / 21.2

Other elements in 3i8w:

The structure of Crystal Structure of A Metallacarborane Inhibitor Bound to Hiv Protease also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

Cobalt Binding Sites:

The binding sites of Cobalt atom in the Crystal Structure of A Metallacarborane Inhibitor Bound to Hiv Protease (pdb code 3i8w). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total only one binding site of Cobalt was determined in the Crystal Structure of A Metallacarborane Inhibitor Bound to Hiv Protease, PDB code: 3i8w:

Cobalt binding site 1 out of 1 in 3i8w

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Cobalt Binding Sites List in 3i8w

Cobalt binding site 1 out of 1 in the Crystal Structure of A Metallacarborane Inhibitor Bound to Hiv Protease

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 A Metallacarborane Inhibitor Bound to Hiv Protease within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Co100 b:53.7 occ:0.80	CO	A:CB5100	0.0	53.7	0.8
	B28	A:CB5100	2.0	51.9	0.8
	C22	A:CB5100	2.0	52.0	0.8
	C2	A:CB5100	2.0	52.2	0.8
	C1	A:CB5100	2.0	52.1	0.8
	C21	A:CB5100	2.0	52.0	0.8
	B7	A:CB5100	2.1	52.0	0.8
	B4	A:CB5100	2.1	52.0	0.8
	B24	A:CB5100	2.1	51.9	0.8
	B8	A:CB5100	2.2	51.9	0.8
	B27	A:CB5100	2.2	52.1	0.8
	B5	A:CB5100	3.3	51.9	0.8
	B6	A:CB5100	3.3	52.1	0.8
	B26	A:CB5100	3.4	52.0	0.8
	B29	A:CB5100	3.4	52.0	0.8
	B9	A:CB5100	3.4	51.9	0.8
	B11	A:CB5100	3.4	52.0	0.8
	B25	A:CB5100	3.4	51.9	0.8
	B12	A:CB5100	3.4	52.1	0.8
	B32	A:CB5100	3.4	52.0	0.8
	B31	A:CB5100	3.4	52.1	0.8
	B10	A:CB5100	3.9	52.1	0.8
	B30	A:CB5100	4.0	52.0	0.8
	CD1	A:ILE84	4.9	37.9	0.5

Reference:

J.Pokorna, J.Brynda, P.Cigler, J.Fanfrlik, I.Sieglova, H.Oberwinkler, P.Hobza, V.Kral, J.Konvalinka. Design of Hiv Protease Inhibitors Based on Inorganic Polyhedral Metallacarboranes J.Med.Chem. V. 52 7132 2009.
ISSN: ISSN 0022-2623
PubMed: 19874035
DOI: 10.1021/JM9011388

Page generated: Sun Jul 13 19:01:42 2025

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