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Chlorine in PDB 6b38: Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide

Enzymatic activity of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide

All present enzymatic activity of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide, PDB code: 6b38 was solved by H.P.Su, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.44 / 1.48
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.330, 85.780, 46.550, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 19.6

Other elements in 6b38:

The structure of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide (pdb code 6b38). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide, PDB code: 6b38:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6b38

Go back to Chlorine Binding Sites List in 6b38
Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide


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 Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl101

b:20.6
occ:1.00
 O A:HOH269 3.0 30.3 1.0
N A:THR74 3.2 14.9 1.0
ND2 A:ASN88 3.3 13.7 1.0
OG1 A:THR74 3.8 18.6 1.0
CA A:GLY73 3.8 15.6 1.0
CB A:ASN88 3.8 12.4 1.0
CB A:THR74 3.8 15.4 1.0
C A:GLY73 4.0 17.0 1.0
CG A:ASN88 4.0 14.4 1.0
CA A:THR74 4.1 13.3 1.0
O A:HOH238 4.4 25.5 1.0
O A:THR74 4.7 14.8 1.0
O A:ASN88 4.7 14.4 1.0
CA A:ASN88 4.9 11.5 1.0
O A:HOH210 5.0 33.7 1.0
C A:THR74 5.0 15.1 1.0

Chlorine binding site 2 out of 3 in 6b38

Go back to Chlorine Binding Sites List in 6b38
Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl103

b:23.0
occ:1.00
 O B:HOH237 2.9 26.8 1.0
N B:THR74 3.2 13.5 1.0
ND2 B:ASN88 3.2 13.9 1.0
CA B:GLY73 3.8 14.1 1.0
OG1 B:THR74 3.8 18.5 1.0
CB B:ASN88 3.9 13.4 1.0
CB B:THR74 3.9 15.7 1.0
C B:GLY73 4.0 15.0 1.0
CG B:ASN88 4.0 14.0 1.0
CA B:THR74 4.1 13.2 1.0
O B:HOH227 4.2 22.8 1.0
NE2 B:GLN92 4.2 16.0 1.0
CD2 B:LEU89 4.4 16.8 1.0
O B:HOH225 4.5 38.4 1.0
O B:ASN88 4.5 16.7 1.0
O B:THR74 4.7 14.5 1.0
C B:ASN88 4.8 15.4 1.0
CA B:ASN88 4.8 11.9 1.0
C B:THR74 4.9 15.4 1.0

Chlorine binding site 3 out of 3 in 6b38

Go back to Chlorine Binding Sites List in 6b38
Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl104

b:22.1
occ:1.00
 NE1 B:TRP6 3.3 15.8 1.0
O A:HOH227 3.3 18.3 1.0
CZ2 B:TRP6 3.9 15.2 1.0
CE2 B:TRP6 3.9 15.8 1.0
CG2 B:THR4 4.3 20.3 1.0
CD1 B:TRP6 4.5 15.8 1.0
CB B:THR4 5.0 17.7 1.0

Reference:

C.J.Bungard, P.D.Williams, J.Schulz, C.M.Wiscount, M.K.Holloway, H.M.Loughran, J.J.Manikowski, H.P.Su, D.J.Bennett, L.Chang, X.J.Chu, A.Crespo, M.P.Dwyer, K.Keertikar, G.J.Morriello, A.W.Stamford, S.T.Waddell, B.Zhong, B.Hu, T.Ji, T.L.Diamond, C.Bahnck-Teets, S.S.Carroll, J.F.Fay, X.Min, W.Morris, J.E.Ballard, M.D.Miller, J.A.Mccauley. Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent Hiv-1 Protease Inhibitors. Acs Med Chem Lett V. 8 1292 2017.
ISSN: ISSN 1948-5875
PubMed: 29259750
DOI: 10.1021/ACSMEDCHEMLETT.7B00386
Page generated: Fri Jul 26 22:29:50 2024

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