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Fluorine in PDB 6b3f: Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,5S)-5-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,5S)-5-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,5S)-5-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,5S)-5-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide, PDB code: 6b3f 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) 21.38 / 1.46
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.550, 85.940, 46.490, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 19.6

Other elements in 6b3f:

The structure of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,5S)-5-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,5S)-5-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide (pdb code 6b3f). 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 N-(3-Fluoro-2-(2- ((2S,5S)-5-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide, PDB code: 6b3f:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6b3f

Go back to Fluorine Binding Sites List in 6b3f
Fluorine binding site 1 out of 3 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,5S)-5-Methyl-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 N-(3-Fluoro-2-(2- ((2S,5S)-5-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:F101

b:30.7
occ:1.00
 F37 B:CKV101 0.0 30.7 1.0
C28 B:CKV101 1.3 27.3 1.0
C29 B:CKV101 2.3 24.7 1.0
C27 B:CKV101 2.4 24.6 1.0
O A:HOH233 2.9 33.3 1.0
C30 B:CKV101 3.6 23.7 1.0
C26 B:CKV101 3.6 21.1 1.0
O A:HOH253 3.8 34.9 1.0
NH1 A:ARG8 3.9 21.7 1.0
C25 B:CKV101 4.1 21.8 1.0
CB A:VAL82 4.2 18.2 1.0
O A:PRO81 4.2 20.1 1.0
CG2 A:VAL82 4.2 18.5 1.0
O A:HOH209 4.5 38.6 1.0
CZ A:ARG8 4.8 21.5 1.0

Fluorine binding site 2 out of 3 in 6b3f

Go back to Fluorine Binding Sites List in 6b3f
Fluorine binding site 2 out of 3 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,5S)-5-Methyl-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 N-(3-Fluoro-2-(2- ((2S,5S)-5-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:F101

b:27.3
occ:1.00
 F36 B:CKV101 0.0 27.3 1.0
C33 B:CKV101 1.4 20.7 1.0
C34 B:CKV101 2.4 19.4 1.0
C32 B:CKV101 2.4 17.1 1.0
O B:CKV101 3.2 25.8 1.0
C7 B:CKV101 3.3 29.4 1.0
CD1 A:ILE84 3.4 19.5 1.0
N B:ILE50 3.5 15.3 1.0
C35 B:CKV101 3.6 17.7 1.0
C31 B:CKV101 3.6 15.9 1.0
CA B:ILE50 3.7 16.7 1.0
CB B:ILE50 3.7 21.4 1.0
C2 B:CKV101 4.0 20.7 1.0
CD1 B:ILE50 4.0 29.1 1.0
C B:GLY49 4.1 16.8 1.0
C24 B:CKV101 4.1 16.6 1.0
C8 B:CKV101 4.2 31.7 1.0
C6 B:CKV101 4.2 28.4 1.0
S B:CKV101 4.2 26.5 1.0
C1 B:CKV101 4.4 22.9 1.0
CG1 B:ILE50 4.5 24.9 1.0
CG1 A:VAL82 4.5 18.8 1.0
CG1 A:ILE84 4.6 14.6 1.0
CA B:GLY49 4.6 14.6 1.0
O B:GLY49 4.7 16.4 1.0
N3 B:CKV101 4.7 21.6 1.0
C4 B:CKV101 4.8 18.2 1.0
OG1 A:THR80 4.8 14.1 1.0
CG2 B:ILE50 4.9 21.7 1.0
CD A:PRO81 4.9 18.0 1.0
CG A:PRO81 4.9 22.5 1.0

Fluorine binding site 3 out of 3 in 6b3f

Go back to Fluorine Binding Sites List in 6b3f
Fluorine binding site 3 out of 3 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,5S)-5-Methyl-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 N-(3-Fluoro-2-(2- ((2S,5S)-5-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:F101

b:21.1
occ:1.00
 F B:CKV101 0.0 21.1 1.0
C18 B:CKV101 1.3 18.6 1.0
C13 B:CKV101 2.3 14.9 1.0
C17 B:CKV101 2.4 17.7 1.0
C12 B:CKV101 2.8 16.5 1.0
C4 B:CKV101 3.2 18.2 1.0
CD1 A:ILE50 3.2 30.2 1.0
CD1 B:ILE84 3.3 18.9 1.0
C14 B:CKV101 3.6 17.0 1.0
C16 B:CKV101 3.6 19.2 1.0
C38 B:CKV101 3.7 23.9 1.0
N3 B:CKV101 3.8 21.6 1.0
CB B:ALA28 3.9 11.0 1.0
CG1 B:VAL32 3.9 18.3 1.0
CG2 B:ILE84 4.0 15.1 1.0
C15 B:CKV101 4.1 19.0 1.0
C2 B:CKV101 4.1 20.7 1.0
CG1 B:ILE84 4.3 13.4 1.0
OD2 B:ASP25 4.4 17.9 1.0
CB B:ILE84 4.4 12.7 1.0
CG1 A:ILE50 4.6 22.9 1.0
N19 B:CKV101 4.8 15.2 1.0
CD1 B:ILE47 4.8 19.9 1.0
CA B:ALA28 4.8 10.3 1.0
C B:CKV101 4.9 23.8 1.0
N B:CKV101 4.9 23.0 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: Tue Jul 15 09:56:35 2025

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