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Fluorine in PDB 6b3g: Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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,6S)-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,6S)-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,6S)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide, PDB code: 6b3g 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) 21.46 / 1.50
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.390, 85.830, 46.450, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 20.2

Other elements in 6b3g:

The structure of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-6-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,6S)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide (pdb code 6b3g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide, PDB code: 6b3g:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6b3g

Go back to Fluorine Binding Sites List in 6b3g
Fluorine binding site 1 out of 6 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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 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,6S)-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:F101

b:16.6
occ:0.50
 F37 B:CKY101 0.0 16.6 0.5
C28 B:CKY101 1.3 13.6 0.5
C29 B:CKY101 2.3 10.9 0.5
C27 B:CKY101 2.4 13.2 0.5
O5 B:CKY102 2.4 45.3 0.5
C39 B:CKY102 2.4 39.1 0.5
C7 B:CKY101 3.2 24.4 0.5
C38 B:CKY102 3.2 39.1 0.5
N3 B:CKY102 3.3 38.8 0.5
O B:CKY101 3.3 25.8 0.5
CD1 A:ILE84 3.3 20.6 1.0
N B:ILE50 3.4 19.1 1.0
S B:CKY102 3.4 45.0 0.5
CA B:ILE50 3.6 19.2 1.0
C30 B:CKY101 3.6 10.5 0.5
C26 B:CKY101 3.6 13.8 0.5
CD1 B:ILE50 3.7 29.7 1.0
CB B:ILE50 3.7 23.1 1.0
C B:GLY49 3.9 20.8 1.0
C8 B:CKY101 3.9 23.6 0.5
C25 B:CKY101 4.1 12.0 0.5
C6 B:CKY101 4.1 25.7 0.5
C2 B:CKY101 4.2 15.3 0.5
C1 B:CKY101 4.3 14.7 0.5
S B:CKY101 4.3 26.3 0.5
CG1 B:ILE50 4.3 25.5 1.0
F B:CKY102 4.4 20.4 0.5
CA B:GLY49 4.4 18.6 1.0
O B:CKY102 4.5 47.3 0.5
O B:GLY49 4.5 17.8 1.0
CG1 A:VAL82 4.5 20.3 1.0
CD A:PRO81 4.5 18.4 1.0
OG1 A:THR80 4.6 15.1 1.0
C B:CKY102 4.6 38.8 0.5
CG1 A:ILE84 4.6 14.0 1.0
C6 B:CKY102 4.6 43.3 0.5
C11 B:CKY102 4.6 42.5 0.5
C2 B:CKY102 4.7 34.3 0.5
CG A:PRO81 4.7 23.1 1.0
N3 B:CKY101 4.9 18.7 0.5
C12 B:CKY102 4.9 24.9 0.5
CG2 B:ILE50 5.0 23.6 1.0

Fluorine binding site 2 out of 6 in 6b3g

Go back to Fluorine Binding Sites List in 6b3g
Fluorine binding site 2 out of 6 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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 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,6S)-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:F101

b:22.6
occ:0.50
 F36 B:CKY101 0.0 22.6 0.5
C33 B:CKY101 1.3 19.0 0.5
C32 B:CKY101 2.3 17.5 0.5
C34 B:CKY101 2.4 15.4 0.5
C31 B:CKY101 3.6 18.4 0.5
C35 B:CKY101 3.6 11.6 0.5
NH1 A:ARG8 3.9 22.8 1.0
O A:HOH252 4.1 40.0 1.0
C24 B:CKY101 4.1 13.1 0.5
CB A:VAL82 4.1 20.4 1.0
CG2 A:VAL82 4.2 21.2 1.0
O A:HOH220 4.3 41.2 1.0
O A:PRO81 4.4 21.1 1.0
CZ A:ARG8 4.8 29.1 1.0

Fluorine binding site 3 out of 6 in 6b3g

Go back to Fluorine Binding Sites List in 6b3g
Fluorine binding site 3 out of 6 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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 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,6S)-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:F101

b:13.7
occ:0.50
 F B:CKY101 0.0 13.7 0.5
C8 B:CKY102 1.0 42.9 0.5
C18 B:CKY101 1.3 9.9 0.5
C9 B:CKY102 1.7 42.6 0.5
C7 B:CKY102 2.3 42.8 0.5
C13 B:CKY101 2.4 9.8 0.5
C17 B:CKY101 2.4 8.6 0.5
C12 B:CKY101 2.8 12.4 0.5
C10 B:CKY102 3.1 42.6 0.5
C4 B:CKY101 3.2 14.1 0.5
CD1 B:ILE84 3.3 20.6 1.0
CD1 A:ILE50 3.4 37.1 1.0
C6 B:CKY102 3.4 43.3 0.5
C14 B:CKY101 3.6 10.2 0.5
C16 B:CKY101 3.6 9.7 0.5
C11 B:CKY102 3.7 42.5 0.5
CG1 B:VAL32 3.8 16.6 1.0
CB B:ALA28 3.8 11.8 1.0
CG2 B:ILE84 3.9 15.2 1.0
C15 B:CKY101 4.1 11.5 0.5
N3 B:CKY101 4.1 18.7 0.5
C2 B:CKY101 4.3 15.3 0.5
F37 B:CKY102 4.3 24.0 0.5
CB B:ILE84 4.4 12.3 1.0
CG1 B:ILE84 4.4 13.9 1.0
OD2 B:ASP25 4.5 25.4 1.0
C38 B:CKY101 4.5 20.3 0.5
CG1 A:ILE50 4.6 24.2 1.0
N B:CKY102 4.6 39.0 0.5
CD1 B:ILE47 4.7 17.9 1.0
O B:ASP30 4.7 14.2 1.0
CA B:ALA28 4.7 10.7 1.0
N19 B:CKY101 4.8 10.3 0.5
CB A:ILE50 4.9 22.2 1.0

Fluorine binding site 4 out of 6 in 6b3g

Go back to Fluorine Binding Sites List in 6b3g
Fluorine binding site 4 out of 6 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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 Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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:F102

b:24.0
occ:0.50
 F37 B:CKY102 0.0 24.0 0.5
C28 B:CKY102 1.3 21.9 0.5
O5 B:CKY101 2.2 26.0 0.5
C27 B:CKY102 2.3 21.2 0.5
C29 B:CKY102 2.4 22.1 0.5
C39 B:CKY101 2.6 22.2 0.5
O B:CKY102 3.1 47.3 0.5
C7 B:CKY102 3.1 42.8 0.5
N3 B:CKY101 3.2 18.7 0.5
S B:CKY101 3.2 26.3 0.5
N A:ILE50 3.3 20.4 1.0
C38 B:CKY101 3.3 20.3 0.5
CD1 B:ILE84 3.4 20.6 1.0
CG1 A:ILE50 3.4 24.2 1.0
CD1 A:ILE50 3.5 37.1 1.0
C26 B:CKY102 3.6 20.3 0.5
C30 B:CKY102 3.6 20.1 0.5
CB A:ILE50 3.7 22.2 1.0
CD B:PRO81 3.7 23.0 1.0
C8 B:CKY102 3.9 42.9 0.5
C6 B:CKY102 3.9 43.3 0.5
CA A:ILE50 4.0 18.9 1.0
S B:CKY102 4.1 45.0 0.5
C A:GLY49 4.1 21.3 1.0
C25 B:CKY102 4.1 21.2 0.5
CA A:GLY49 4.1 21.5 1.0
O B:CKY101 4.3 25.8 0.5
C2 B:CKY102 4.3 34.3 0.5
F B:CKY101 4.3 13.7 0.5
CG B:PRO81 4.4 27.8 1.0
OG1 B:THR80 4.4 15.3 1.0
C6 B:CKY101 4.5 25.7 0.5
C2 B:CKY101 4.6 15.3 0.5
C11 B:CKY101 4.7 25.6 0.5
C B:CKY101 4.7 19.1 0.5
C1 B:CKY102 4.7 37.2 0.5
CG1 B:ILE84 4.7 13.9 1.0
N B:CKY102 4.9 39.0 0.5
N3 B:CKY102 4.9 38.8 0.5
C12 B:CKY101 4.9 12.4 0.5
N B:PRO81 5.0 19.1 1.0

Fluorine binding site 5 out of 6 in 6b3g

Go back to Fluorine Binding Sites List in 6b3g
Fluorine binding site 5 out of 6 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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 Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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:F102

b:30.9
occ:0.50
 F36 B:CKY102 0.0 30.9 0.5
C33 B:CKY102 1.3 28.0 0.5
C32 B:CKY102 2.4 25.6 0.5
C34 B:CKY102 2.4 26.9 0.5
CG1 B:VAL82 3.1 22.6 1.0
NH2 B:ARG8 3.5 27.0 1.0
C31 B:CKY102 3.6 24.3 0.5
C35 B:CKY102 3.6 22.7 0.5
O B:HOH215 4.0 39.2 1.0
C24 B:CKY102 4.1 22.7 0.5
O B:HOH257 4.1 40.8 1.0
CZ B:ARG8 4.3 38.0 1.0
CB B:VAL82 4.6 20.6 1.0
O B:PRO81 4.7 20.0 1.0
NH1 B:ARG8 4.8 26.8 1.0

Fluorine binding site 6 out of 6 in 6b3g

Go back to Fluorine Binding Sites List in 6b3g
Fluorine binding site 6 out of 6 in the Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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 Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Hiv Protease Complexed with N-(3-Fluoro-2-(2- ((2S,6S)-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:F102

b:20.4
occ:0.50
 F B:CKY102 0.0 20.4 0.5
C8 B:CKY101 1.3 23.6 0.5
C18 B:CKY102 1.3 18.4 0.5
C9 B:CKY101 2.0 24.2 0.5
C17 B:CKY102 2.3 18.1 0.5
C13 B:CKY102 2.3 19.7 0.5
C7 B:CKY101 2.5 24.4 0.5
C12 B:CKY102 2.8 24.9 0.5
CD1 A:ILE84 3.2 20.6 1.0
C4 B:CKY102 3.2 29.4 0.5
C10 B:CKY101 3.3 25.0 0.5
C14 B:CKY102 3.6 15.2 0.5
C16 B:CKY102 3.6 18.9 0.5
C6 B:CKY101 3.7 25.7 0.5
CG1 A:VAL32 3.7 18.2 1.0
CD1 B:ILE50 3.8 29.7 1.0
CG2 A:ILE84 3.8 16.6 1.0
CB A:ALA28 3.9 12.5 1.0
C11 B:CKY101 4.0 25.6 0.5
C15 B:CKY102 4.1 17.2 0.5
N3 B:CKY102 4.1 38.8 0.5
CG1 A:ILE84 4.2 14.0 1.0
CB A:ILE84 4.2 13.7 1.0
C2 B:CKY102 4.3 34.3 0.5
F37 B:CKY101 4.4 16.6 0.5
C38 B:CKY102 4.4 39.1 0.5
OD2 A:ASP25 4.5 26.5 1.0
CG1 B:ILE50 4.6 25.5 1.0
O A:ASP30 4.6 14.2 1.0
N19 B:CKY102 4.8 13.9 0.5
CA A:ALA28 4.8 11.3 1.0
CB B:ILE50 4.9 23.1 1.0
CB A:VAL32 4.9 16.3 1.0
C39 B:CKY102 4.9 39.1 0.5
CD1 A:ILE47 4.9 16.9 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: Thu Aug 1 17:57:35 2024

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