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Fluorine in PDB 6b3c: 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: 6b3c 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) 20.69 / 1.60
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.620, 86.060, 46.400, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 19.4

Other elements in 6b3c:

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:

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,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide (pdb code 6b3c). 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,6R)-6-Methyl-1-(Phenylsulfonyl)Piperazin-2-Yl)Ethyl)Phenyl)-3,3- Bis(4-Fluorophenyl)Propanamide, PDB code: 6b3c:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6b3c

Go back to Fluorine Binding Sites List in 6b3c
Fluorine 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 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,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:F101

b:33.9
occ:1.00
 F37 B:CKS101 0.0 33.9 1.0
C28 B:CKS101 1.3 27.3 1.0
C29 B:CKS101 2.3 23.8 1.0
C27 B:CKS101 2.4 23.9 1.0
C11 B:CKS101 3.4 34.0 1.0
CD1 A:ILE84 3.4 27.7 1.0
O B:CKS101 3.4 28.4 1.0
N B:ILE50 3.5 20.1 1.0
CA B:ILE50 3.6 20.4 1.0
C26 B:CKS101 3.6 24.0 1.0
C30 B:CKS101 3.6 22.5 1.0
CB B:ILE50 3.8 23.6 1.0
CD1 B:ILE50 3.9 29.4 1.0
C B:GLY49 3.9 20.9 1.0
C25 B:CKS101 4.1 22.0 1.0
C10 B:CKS101 4.1 33.5 1.0
C2 B:CKS101 4.2 26.5 1.0
C6 B:CKS101 4.3 32.2 1.0
CD A:PRO81 4.4 22.9 1.0
S B:CKS101 4.4 30.1 1.0
C1 B:CKS101 4.4 28.3 1.0
CG1 B:ILE50 4.5 26.3 1.0
OG1 A:THR80 4.5 19.0 1.0
CG1 A:VAL82 4.5 23.6 1.0
CG A:PRO81 4.5 27.8 1.0
O B:GLY49 4.5 21.1 1.0
CA B:GLY49 4.5 18.1 1.0
CG1 A:ILE84 4.6 19.1 1.0
N3 B:CKS101 4.9 29.0 1.0

Fluorine binding site 2 out of 3 in 6b3c

Go back to Fluorine Binding Sites List in 6b3c
Fluorine 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 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,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:F101

b:36.6
occ:1.00
 F36 B:CKS101 0.0 36.6 1.0
C33 B:CKS101 1.3 33.3 1.0
C32 B:CKS101 2.3 30.8 1.0
C34 B:CKS101 2.4 30.1 1.0
O A:HOH236 3.5 42.4 1.0
C31 B:CKS101 3.6 28.6 1.0
C35 B:CKS101 3.6 26.7 1.0
NH1 A:ARG8 3.8 26.8 1.0
O A:HOH250 4.0 41.0 1.0
C24 B:CKS101 4.1 25.8 1.0
CG2 A:VAL82 4.2 25.4 1.0
CB A:VAL82 4.3 24.7 1.0
O A:PRO81 4.5 23.9 1.0
O A:HOH209 4.6 42.5 1.0
CZ A:ARG8 4.6 34.6 1.0

Fluorine binding site 3 out of 3 in 6b3c

Go back to Fluorine Binding Sites List in 6b3c
Fluorine 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 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,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:F101

b:27.1
occ:1.00
 F B:CKS101 0.0 27.1 1.0
C18 B:CKS101 1.3 24.1 1.0
C17 B:CKS101 2.3 23.3 1.0
C13 B:CKS101 2.4 21.7 1.0
C12 B:CKS101 2.8 23.1 1.0
CD1 A:ILE50 3.1 39.5 1.0
CD1 B:ILE84 3.3 32.9 1.0
C4 B:CKS101 3.3 23.1 1.0
C16 B:CKS101 3.6 22.2 1.0
C14 B:CKS101 3.6 22.3 1.0
CG1 B:VAL32 3.8 21.3 1.0
CB B:ALA28 3.9 15.5 1.0
CG2 B:ILE84 3.9 18.8 1.0
N3 B:CKS101 4.1 29.0 1.0
C15 B:CKS101 4.1 23.1 1.0
CG1 B:ILE84 4.3 19.7 1.0
CB B:ILE84 4.3 17.9 1.0
C2 B:CKS101 4.3 26.5 1.0
CG1 A:ILE50 4.4 27.6 1.0
OD2 B:ASP25 4.4 30.3 1.0
C38 B:CKS101 4.6 31.9 1.0
CA B:ALA28 4.8 13.8 1.0
N19 B:CKS101 4.8 21.1 1.0
CD1 B:ILE47 4.9 24.8 1.0
O B:ASP30 4.9 19.3 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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