Atomistry » Fluorine » PDB 6b3c-6bgx » 6b3g
Atomistry »
  Fluorine »
    PDB 6b3c-6bgx »
      6b3g »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy