Nickel in PDB 2ilt: Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor

All present enzymatic activity of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor:
1.1.1.146;

The structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor, PDB code: 2ilt was solved by K.L.Longenecker, B.Sorensen, R.Judge, W.Qin, J.T.Link, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.71 / 2.30
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	123.871, 123.871, 123.871, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 27.5

The structure of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Nickel atom in the Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor (pdb code 2ilt). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 2 binding sites of Nickel where determined in the Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor, PDB code: 2ilt:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in the Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni801 b:31.0 occ:0.33 O A:HOH990 0.2 64.1 0.3 NE2 A:HIS20 2.3 27.1 1.0 NE2 A:HIS18 2.4 27.5 1.0 CD2 A:HIS20 3.2 26.9 1.0 CE1 A:HIS20 3.3 25.7 1.0 CD2 A:HIS18 3.4 27.0 1.0 CE1 A:HIS18 3.4 25.6 1.0 CG A:HIS20 4.4 28.2 1.0 ND1 A:HIS20 4.4 27.9 1.0 ND1 A:HIS18 4.5 28.6 1.0 CG A:HIS18 4.5 28.5 1.0

Nickel binding site 2 out of 2 in the Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Human 11-Beta-Hydroxysteroid Dehydrogenase (HSD1) with Nadp and Adamantane Sulfone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni802 b:52.6 occ:0.33 O A:HOH903 0.1 54.0 0.3 NE2 A:HIS14 2.3 41.4 1.0 NE2 A:HIS12 2.5 49.0 1.0 CD2 A:HIS14 3.3 42.1 1.0 CE1 A:HIS14 3.3 43.0 1.0 CD2 A:HIS12 3.4 49.9 1.0 CE1 A:HIS12 3.5 48.4 1.0 CG A:HIS14 4.4 44.5 1.0 ND1 A:HIS14 4.4 43.3 1.0 ND1 A:HIS12 4.6 49.1 1.0 CG A:HIS12 4.6 50.6 1.0

B.Sorensen, M.Winn, J.Rohde, Q.Shuai, J.Wang, S.Fung, K.Monzon, W.Chiou, D.Stolarik, H.Imade, L.Pan, X.Deng, L.Chovan, K.Longenecker, R.Judge, W.Qin, M.Brune, H.Camp, E.U.Frevert, P.Jacobson, J.T.Link. Adamantane Sulfone and Sulfonamide 11-Beta-HSD1 Inhibitors. Bioorg.Med.Chem.Lett. V. 17 527 2007.
ISSN: ISSN 0960-894X
PubMed: 17070044
DOI: 10.1016/J.BMCL.2006.10.008