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Chlorine in PDB 4o55: Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid

Protein crystallography data

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid, PDB code: 4o55 was solved by L.Feng, M.Kvaratskhelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 62.12 / 2.24
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 71.730, 71.730, 65.943, 90.00, 90.00, 120.00
R / Rfree (%) 17.5 / 25.9

Other elements in 4o55:

The structure of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid also contains other interesting chemical elements:

Arsenic (As) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid (pdb code 4o55). 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 Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid, PDB code: 4o55:

Chlorine binding site 1 out of 1 in 4o55

Go back to Chlorine Binding Sites List in 4o55
Chlorine binding site 1 out of 1 in the Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-Tert-Butoxy[6-(5-Chloro-1H-Benzimidazol-2-Yl)-2,5- Dimethyl-4-Phenylpyridin-3-Yl]Ethanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:0.1
occ:1.00
CL A:LF9301 0.0 0.1 1.0
C32 A:LF9301 1.8 0.2 1.0
C30 A:LF9301 2.8 0.2 1.0
C31 A:LF9301 2.8 0.4 1.0
OG1 A:THR124 3.4 74.3 1.0
O A:HOH417 3.9 81.1 1.0
C27 A:LF9301 4.1 0.7 1.0
C29 A:LF9301 4.1 0.1 1.0
CB A:THR124 4.5 71.6 1.0
CG2 A:THR124 4.6 71.6 1.0
C26 A:LF9301 4.6 0.5 1.0

Reference:

A.Sharma, A.Slaughter, N.Jena, L.Feng, J.J.Kessl, H.J.Fadel, N.Malani, F.Male, L.Wu, E.Poeschla, F.D.Bushman, J.R.Fuchs, M.Kvaratskhelia. A New Class of Multimerization Selective Inhibitors of Hiv-1 Integrase. Plos Pathog. V. 10 04171 2014.
ISSN: ISSN 1553-7366
PubMed: 24874515
DOI: 10.1371/JOURNAL.PPAT.1004171
Page generated: Sat Dec 12 11:00:04 2020

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