Chlorine in PDB 7uoq: Crystal Structure of Hiv-1 Integrase Complexed with (2S)-2-(Tert- Butoxy)-2-(5-{2-[(2-Chloro-6-M Ethylphenyl)Methyl]-1,2,3,4- Tetrahydroisoquinolin-6-Yl}-4- (4,4-Dimethylpiperidin-1-Yl)-2- Methylpyridin-3-Yl)Acetic Acid

The structure of Crystal Structure of Hiv-1 Integrase Complexed with (2S)-2-(Tert- Butoxy)-2-(5-{2-[(2-Chloro-6-M Ethylphenyl)Methyl]-1,2,3,4- Tetrahydroisoquinolin-6-Yl}-4- (4,4-Dimethylpiperidin-1-Yl)-2- Methylpyridin-3-Yl)Acetic Acid, PDB code: 7uoq was solved by H.A.Lewis, J.K.Muckelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.48 / 1.89
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.42, 71.42, 66.654, 90, 90, 120
R / Rfree (%)	18 / 22.4

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Integrase Complexed with (2S)-2-(Tert- Butoxy)-2-(5-{2-[(2-Chloro-6-M Ethylphenyl)Methyl]-1,2,3,4- Tetrahydroisoquinolin-6-Yl}-4- (4,4-Dimethylpiperidin-1-Yl)-2- Methylpyridin-3-Yl)Acetic Acid (pdb code 7uoq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Hiv-1 Integrase Complexed with (2S)-2-(Tert- Butoxy)-2-(5-{2-[(2-Chloro-6-M Ethylphenyl)Methyl]-1,2,3,4- Tetrahydroisoquinolin-6-Yl}-4- (4,4-Dimethylpiperidin-1-Yl)-2- Methylpyridin-3-Yl)Acetic Acid, PDB code: 7uoq:

Chlorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Integrase Complexed with (2S)-2-(Tert- Butoxy)-2-(5-{2-[(2-Chloro-6-M Ethylphenyl)Methyl]-1,2,3,4- Tetrahydroisoquinolin-6-Yl}-4- (4,4-Dimethylpiperidin-1-Yl)-2- Methylpyridin-3-Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv-1 Integrase Complexed with (2S)-2-(Tert- Butoxy)-2-(5-{2-[(2-Chloro-6-M Ethylphenyl)Methyl]-1,2,3,4- Tetrahydroisoquinolin-6-Yl}-4- (4,4-Dimethylpiperidin-1-Yl)-2- Methylpyridin-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:88.1 occ:1.00 CL1 A:O20301 0.0 88.1 1.0 C38 A:O20301 1.7 78.0 1.0 H82 A:O20301 2.5 82.2 1.0 H78 A:O20301 2.6 63.5 1.0 C39 A:O20301 2.7 74.3 1.0 C37 A:O20301 2.7 71.8 1.0 H84 A:O20301 2.8 89.2 1.0 HB A:THR124 2.8 56.9 1.0 C36 A:O20301 3.0 68.5 1.0 C34 A:O20301 3.4 52.9 1.0 H79 A:O20301 3.7 63.5 1.0 N33 A:O20301 3.7 59.6 1.0 CB A:THR124 3.7 47.4 1.0 HG22 A:THR124 3.8 72.9 1.0 HG21 A:THR124 3.9 72.9 1.0 H83 A:O20301 3.9 82.2 1.0 C40 A:O20301 4.0 67.6 1.0 C42 A:O20301 4.0 67.3 1.0 CG2 A:THR124 4.1 60.8 1.0 HA A:THR124 4.3 41.0 1.0 C41 A:O20301 4.5 68.6 1.0 HG1 A:THR124 4.5 49.6 1.0 CA A:THR124 4.6 34.2 1.0 OG1 A:THR124 4.6 41.3 1.0 C35 A:O20301 4.7 47.3 1.0 O A:THR124 4.7 32.9 1.0 H81 A:O20301 4.8 56.8 1.0 HB2 A:LYS127 4.8 36.2 1.0 H85 A:O20301 4.8 81.1 1.0 HD2 A:LYS127 4.9 53.5 1.0

K.Parcella, T.Wang, K.Eastman, Z.Zhang, Z.Yin, M.Patel, Y.Tu, B.Z.Zheng, M.A.Walker, M.G.Saulnier, D.Frennesson, M.Bowsher, E.Gillis, K.Peese, M.Belema, C.Cianci, I.B.Dicker, B.Mcauliffe, B.Ding, P.Falk, J.Simmermacher, D.D.Parker, P.Sivaprakasam, K.Kish, H.Lewis, U.Hanumegowda, S.Jenkins, J.F.Kadow, M.Krystal, N.A.Meanwell, B.N.Naidu. Discovery and Preclinical Profiling of GSK3839919, A Potent Hiv-1 Allosteric Integrase Inhibitor. Acs Med.Chem.Lett. V. 13 972 2022.
ISSN: ISSN 1948-5875
PubMed: 35707159
DOI: 10.1021/ACSMEDCHEMLETT.2C00115