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Fluorine in PDB 6b36: Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3-Bis(4- Fluorophenyl)Propanamide

Enzymatic activity of Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (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 (S)-N-(3-Fluoro-2-(2- (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 (S)-N-(3-Fluoro-2-(2- (1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3-Bis(4- Fluorophenyl)Propanamide, PDB code: 6b36 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) 19.31 / 1.63
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 57.590, 85.710, 46.560, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 20.2

Other elements in 6b36:

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

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3-Bis(4- Fluorophenyl)Propanamide (pdb code 6b36). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3-Bis(4- Fluorophenyl)Propanamide, PDB code: 6b36:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6b36

Go back to Fluorine Binding Sites List in 6b36
Fluorine binding site 1 out of 3 in the Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3-Bis(4- Fluorophenyl)Propanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (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:F101

b:34.0
occ:1.00
 F2 B:CKD101 0.0 34.0 1.0
C30 B:CKD101 1.4 29.2 1.0
C29 B:CKD101 2.3 25.6 1.0
C31 B:CKD101 2.3 26.4 1.0
N B:ILE50 3.3 21.7 1.0
CD1 A:ILE84 3.3 28.9 1.0
C4 B:CKD101 3.5 36.9 1.0
CA B:ILE50 3.5 21.5 1.0
O1 B:CKD101 3.5 29.6 1.0
C28 B:CKD101 3.6 24.1 1.0
C32 B:CKD101 3.6 26.3 1.0
CB B:ILE50 3.7 24.6 1.0
CD1 B:ILE50 3.8 29.1 1.0
C B:GLY49 3.9 23.2 1.0
C27 B:CKD101 4.1 24.8 1.0
C5 B:CKD101 4.2 38.0 1.0
CG1 A:VAL82 4.2 24.9 1.0
C2 B:CKD101 4.3 30.8 1.0
C1 B:CKD101 4.4 30.0 1.0
C3 B:CKD101 4.4 36.1 1.0
CD A:PRO81 4.4 22.3 1.0
CG1 B:ILE50 4.4 27.1 1.0
O B:GLY49 4.4 21.2 1.0
CA B:GLY49 4.4 20.2 1.0
OG1 A:THR80 4.5 18.6 1.0
CG1 A:ILE84 4.5 19.9 1.0
S B:CKD101 4.5 33.0 1.0
CG A:PRO81 4.6 26.2 1.0
N1 B:CKD101 4.9 32.0 1.0
C B:ILE50 4.9 25.4 1.0
CG2 B:ILE50 5.0 23.8 1.0

Fluorine binding site 2 out of 3 in 6b36

Go back to Fluorine Binding Sites List in 6b36
Fluorine binding site 2 out of 3 in the Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3-Bis(4- Fluorophenyl)Propanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (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:F101

b:38.8
occ:1.00
 F1 B:CKD101 0.0 38.8 1.0
C24 B:CKD101 1.4 36.0 1.0
C23 B:CKD101 2.3 33.6 1.0
C25 B:CKD101 2.4 32.5 1.0
O A:HOH233 3.1 37.7 1.0
C22 B:CKD101 3.6 32.1 1.0
C26 B:CKD101 3.6 28.2 1.0
NH1 A:ARG8 3.9 26.8 1.0
O A:HOH240 4.0 41.2 1.0
O A:HOH229 4.1 40.8 1.0
C21 B:CKD101 4.1 26.8 1.0
CB A:VAL82 4.3 24.6 1.0
CG2 A:VAL82 4.3 24.7 1.0
O A:PRO81 4.4 26.2 1.0
CZ A:ARG8 4.8 39.3 1.0

Fluorine binding site 3 out of 3 in 6b36

Go back to Fluorine Binding Sites List in 6b36
Fluorine binding site 3 out of 3 in the Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3-Bis(4- Fluorophenyl)Propanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Hiv Protease Complexed with (S)-N-(3-Fluoro-2-(2- (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:F101

b:27.5
occ:1.00
 F B:CKD101 0.0 27.5 1.0
C17 B:CKD101 1.4 26.4 1.0
C12 B:CKD101 2.3 24.2 1.0
C16 B:CKD101 2.3 26.0 1.0
C11 B:CKD101 2.8 23.4 1.0
CD1 A:ILE50 3.1 41.6 1.0
C10 B:CKD101 3.2 28.7 1.0
CD1 B:ILE84 3.4 31.9 1.0
C15 B:CKD101 3.6 28.3 1.0
C13 B:CKD101 3.6 27.7 1.0
CB B:ALA28 3.8 16.5 1.0
CG1 B:VAL32 3.8 14.7 0.5
CG2 B:ILE84 3.8 19.2 1.0
C14 B:CKD101 4.1 27.9 1.0
CB B:ILE84 4.3 17.9 1.0
N1 B:CKD101 4.3 32.0 1.0
CG1 A:ILE50 4.3 29.5 1.0
C2 B:CKD101 4.3 30.8 1.0
CG1 B:ILE84 4.4 19.2 1.0
OD2 B:ASP25 4.4 30.3 1.0
C9 B:CKD101 4.4 31.6 1.0
CG2 B:VAL32 4.5 22.4 0.5
N2 B:CKD101 4.7 27.0 1.0
CA B:ALA28 4.8 15.4 1.0
O B:ASP30 4.8 19.8 1.0
CB A:ILE50 4.9 27.2 1.0
CD1 B:ILE47 4.9 23.2 1.0
CB B:VAL32 5.0 22.0 0.5

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: Thu Aug 1 17:51:28 2024

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