Zinc in PDB 4ikf: Pfv Intasome with Inhibitor Mb-76

The structure of Pfv Intasome with Inhibitor Mb-76, PDB code: 4ikf was solved by O.Taltynov, J.Demeulemeester, B.A.Desimmie, V.Suchaud, M.Billamboz, C.Lion, F.Bailly, Z.Debyser, P.Cotelle, F.Christ, S.V.Strelkov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.85 / 3.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	159.070, 159.070, 123.820, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 23

The structure of Pfv Intasome with Inhibitor Mb-76 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	2 atoms

The binding sites of Zinc atom in the Pfv Intasome with Inhibitor Mb-76 (pdb code 4ikf). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Pfv Intasome with Inhibitor Mb-76, PDB code: 4ikf:

Zinc binding site 1 out of 1 in the Pfv Intasome with Inhibitor Mb-76


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Pfv Intasome with Inhibitor Mb-76 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:94.7 occ:1.00 ND1 A:HIS66 2.0 0.2 1.0 NE2 A:HIS62 2.1 86.3 1.0 SG A:CYS96 2.1 0.2 1.0 SG A:CYS99 2.2 0.7 1.0 CE1 A:HIS62 2.8 90.4 1.0 CG A:HIS66 3.0 94.7 1.0 CE1 A:HIS66 3.0 0.5 1.0 CD2 A:HIS62 3.2 84.7 1.0 CB A:HIS66 3.3 98.8 1.0 CB A:CYS96 3.4 0.0 1.0 CB A:CYS99 3.4 98.1 1.0 N A:CYS99 3.6 93.3 1.0 CA A:HIS66 3.8 0.2 1.0 ND1 A:HIS62 4.0 83.6 1.0 CA A:CYS99 4.0 99.0 1.0 NE2 A:HIS66 4.1 0.7 1.0 CD2 A:HIS66 4.1 0.9 1.0 CG A:HIS62 4.2 82.5 1.0 C A:HIS66 4.4 0.3 1.0 O A:HIS66 4.5 0.6 1.0 CA A:CYS96 4.7 0.7 1.0 CB A:GLN98 4.7 98.3 1.0 C A:GLN98 4.7 94.5 1.0 O A:CYS96 4.9 99.7 1.0 C A:CYS96 5.0 0.3 1.0 N A:HIS66 5.0 0.7 1.0

B.A.Desimmie, J.Demeulemeester, V.Suchaud, O.Taltynov, M.Billamboz, C.Lion, F.Bailly, S.V.Strelkov, Z.Debyser, P.Cotelle, F.Christ. 2-Hydroxyisoquinoline-1,3(2H,4H)-Diones (Hids), Novel Inhibitors of Hiv Integrase with A High Barrier to Resistance. Acs Chem.Biol. V. 8 1187 2013.
ISSN: ISSN 1554-8929
PubMed: 23517458
DOI: 10.1021/CB4000426