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Chlorine in PDB 6b3h: Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide

Enzymatic activity of Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide

All present enzymatic activity of Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide, PDB code: 6b3h 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) 19.91 / 1.62
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.430, 86.200, 46.230, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 19.9

Other elements in 6b3h:

The structure of Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide (pdb code 6b3h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide, PDB code: 6b3h:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6b3h

Go back to Chlorine Binding Sites List in 6b3h
Chlorine binding site 1 out of 4 in the Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl102

b:34.5
occ:1.00
 ND2 A:ASN88 3.1 24.8 1.0
N A:THR74 3.2 24.5 1.0
OG1 A:THR74 3.6 38.4 1.0
CB A:THR74 3.7 31.9 1.0
CA A:GLY73 3.7 21.6 1.0
CB A:ASN88 3.8 17.3 1.0
CG A:ASN88 3.9 37.2 1.0
C A:GLY73 4.0 24.1 1.0
CA A:THR74 4.1 23.3 1.0
O A:HOH230 4.3 39.7 1.0
O A:HOH210 4.6 47.5 1.0
OD1 A:ASP30 4.7 29.9 1.0
O A:ASN88 4.8 18.6 1.0
CA A:ASN88 4.9 15.2 1.0
O A:THR74 4.9 21.9 1.0

Chlorine binding site 2 out of 4 in 6b3h

Go back to Chlorine Binding Sites List in 6b3h
Chlorine binding site 2 out of 4 in the Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl102

b:28.7
occ:1.00
 O B:HOH226 2.9 21.8 1.0
N B:THR74 3.1 14.8 1.0
ND2 B:ASN88 3.1 15.5 1.0
OG1 B:THR74 3.7 22.4 1.0
CA B:GLY73 3.7 14.2 1.0
CB B:THR74 3.7 20.2 1.0
CB B:ASN88 3.9 14.1 1.0
C B:GLY73 3.9 16.8 1.0
CG B:ASN88 3.9 17.7 1.0
CA B:THR74 4.0 14.6 1.0
NE2 B:GLN92 4.3 19.3 1.0
O B:HOH248 4.3 24.6 1.0
CD2 B:LEU89 4.4 19.5 1.0
O B:ASN88 4.5 18.5 1.0
O B:THR74 4.6 15.8 1.0
C B:ASN88 4.8 17.3 1.0
C B:THR74 4.8 18.3 1.0
CA B:ASN88 4.8 15.2 1.0

Chlorine binding site 3 out of 4 in 6b3h

Go back to Chlorine Binding Sites List in 6b3h
Chlorine binding site 3 out of 4 in the Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl103

b:27.6
occ:1.00
 NE1 B:TRP6 3.2 19.0 1.0
O A:HOH225 3.3 21.4 1.0
CZ2 B:TRP6 3.9 18.3 1.0
CE2 B:TRP6 3.9 19.4 1.0
CD1 B:TRP6 4.4 18.9 1.0
CG2 B:THR4 4.4 24.7 1.0
CB B:THR4 4.9 24.6 1.0
O B:HOH238 5.0 37.9 1.0

Chlorine binding site 4 out of 4 in 6b3h

Go back to Chlorine Binding Sites List in 6b3h
Chlorine binding site 4 out of 4 in the Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Hiv Protease Complexed with N-(2-(2-((6R,9S)-2,2- Dioxido-2-Thia-1,7-Diazabicyclo[4.3.1]Decan-9-Yl)Ethyl)-3- Fluorophenyl)-3,3-Bis(4-Fluorophenyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl104

b:57.0
occ:1.00
 N B:THR12 3.0 17.9 1.0
SG B:CYS67 3.5 44.4 1.0
CB B:VAL11 3.7 21.1 1.0
CA B:VAL11 3.7 17.0 1.0
CB B:CYS67 3.7 37.7 1.0
CA B:CYS67 3.7 34.1 1.0
C B:VAL11 3.8 19.5 1.0
CB B:THR12 4.0 22.3 1.0
CA B:THR12 4.0 16.4 1.0
O B:THR12 4.1 22.7 1.0
CG1 B:VAL11 4.1 21.3 1.0
OG1 B:THR12 4.2 24.4 1.0
C B:THR12 4.5 21.3 1.0
N B:CYS67 4.6 30.4 1.0
C B:CYS67 4.9 35.5 1.0
CG2 B:VAL11 4.9 21.1 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: Fri Jul 26 22:30:45 2024

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