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Chlorine in PDB 4ye3: Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A

Enzymatic activity of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A

All present enzymatic activity of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A, PDB code: 4ye3 was solved by J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.35
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 60.349, 60.349, 85.775, 90.00, 90.00, 120.00
R / Rfree (%) 15.7 / 20

Other elements in 4ye3:

The structure of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A also contains other interesting chemical elements:

Yttrium (Y) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A (pdb code 4ye3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A, PDB code: 4ye3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4ye3

Go back to Chlorine Binding Sites List in 4ye3
Chlorine binding site 1 out of 5 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl103

b:31.3
occ:0.50
 O A:HOH217 1.6 23.0 0.5
Y A:Y1101 1.7 23.3 0.4
OE1 A:GLU34 2.1 34.1 0.5
OD1 A:ASP35 2.4 35.3 1.0
OE2 A:GLU34 2.5 27.6 0.5
CD A:GLU34 2.6 26.9 0.5
OE1 A:GLU34 2.7 26.2 0.5
CD A:GLU34 2.8 28.0 0.5
Y A:Y1102 2.9 21.6 0.2
OE2 A:GLU34 3.0 31.2 0.5
CG A:ASP35 3.2 25.9 1.0
O A:HOH273 3.2 32.7 0.5
OD2 A:ASP35 3.2 26.7 1.0
O A:HOH201 3.2 18.5 0.3
CG A:GLU34 3.6 20.6 0.5
CG A:GLU34 4.1 23.6 0.5
CL A:CL104 4.1 20.3 0.3
CB A:ASP35 4.5 21.8 1.0
CB A:GLU34 4.6 15.5 0.5
CB A:GLU34 4.8 17.4 0.5

Chlorine binding site 2 out of 5 in 4ye3

Go back to Chlorine Binding Sites List in 4ye3
Chlorine binding site 2 out of 5 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl104

b:20.3
occ:0.30
 Y A:Y1102 1.3 21.6 0.2
O A:HOH201 2.2 18.5 0.3
Y A:Y1101 2.6 23.3 0.4
OD2 A:ASP35 3.5 26.7 1.0
OE2 A:GLU34 3.6 27.6 0.5
CL A:CL103 4.1 31.3 0.5
O A:HOH269 4.5 23.6 1.0
OE1 A:GLU34 4.5 34.1 0.5
O A:HOH217 4.6 23.0 0.5
CG A:ASP35 4.6 25.9 1.0
CD A:GLU34 4.7 26.9 0.5

Chlorine binding site 3 out of 5 in 4ye3

Go back to Chlorine Binding Sites List in 4ye3
Chlorine binding site 3 out of 5 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl105

b:33.7
occ:0.50
 N A:ARG8 3.0 17.5 1.0
CB A:LYS7 3.3 24.1 1.0
CG A:ARG8 3.5 20.1 0.4
CA A:LYS7 3.6 20.2 1.0
CB A:ARG8 3.8 17.4 0.4
CB A:ARG8 3.8 17.4 0.6
C A:LYS7 3.8 16.9 1.0
CG A:ARG8 3.9 20.2 0.6
CA A:ARG8 4.0 16.5 0.4
CA A:ARG8 4.0 16.2 0.6
NE A:ARG8 4.2 26.2 0.4
CD A:ARG8 4.4 22.2 0.4
CD A:ARG8 4.5 23.1 0.6
CG A:LYS7 4.5 25.4 1.0
NE A:ARG8 4.8 27.4 0.6
NH2 B:ARG87 4.8 14.6 1.0
O A:ARG8 4.8 17.8 1.0
O1 A:GOL106 4.9 32.6 0.8
C A:ARG8 4.9 16.4 1.0
CE A:LYS7 4.9 40.4 1.0
NZ A:LYS7 5.0 44.7 1.0
O A:LYS7 5.0 16.6 1.0
CD A:LYS7 5.0 33.3 1.0

Chlorine binding site 4 out of 5 in 4ye3

Go back to Chlorine Binding Sites List in 4ye3
Chlorine binding site 4 out of 5 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:45.7
occ:0.40
 O B:HOH332 1.7 30.4 0.6
Y B:Y1202 2.3 23.8 0.4
OE2 B:GLU58 3.2 27.5 1.0
Y B:Y1203 3.5 12.0 0.1
CD B:GLU58 4.2 27.6 1.0
OG1 B:THR74 4.4 26.0 1.0
OD1 B:ASP60 4.5 31.5 1.0
O B:HOH317 4.6 25.7 0.3
OE1 B:GLU58 4.6 36.4 1.0
CG2 B:THR74 4.7 20.7 1.0
CL B:CL205 4.9 26.6 0.5

Chlorine binding site 5 out of 5 in 4ye3

Go back to Chlorine Binding Sites List in 4ye3
Chlorine binding site 5 out of 5 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with Inhibitor Grl-4410A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:26.6
occ:0.50
 Y B:Y1203 1.4 12.0 0.1
OD2 B:ASP60 2.3 40.4 1.0
Y B:Y1202 2.6 23.8 0.4
O B:HOH334 2.8 42.2 1.0
CG B:ASP60 2.9 28.2 1.0
OD1 B:ASP60 2.9 31.5 1.0
OE2 B:GLU58 3.0 27.5 1.0
CD B:GLU58 3.6 27.6 1.0
CG B:GLU58 4.2 17.8 1.0
CB B:ASP60 4.2 25.0 1.0
OE1 B:GLU58 4.3 36.4 1.0
O B:HOH382 4.3 52.6 1.0
CD B:LYS43 4.6 39.3 1.0
O B:HOH332 4.6 30.4 0.6
CB B:LYS43 4.8 25.6 1.0
CG B:LYS43 4.8 30.4 1.0
O B:GLU58 4.8 14.6 1.0
CL B:CL204 4.9 45.7 0.4
CB B:GLU58 4.9 15.8 1.0
N B:ASP60 5.0 18.1 1.0

Reference:

J.Agniswamy, J.M.Louis, C.H.Shen, S.Yashchuk, A.K.Ghosh, I.T.Weber. Substituted Bis-Thf Protease Inhibitors with Improved Potency Against Highly Resistant Mature Hiv-1 Protease PR20. J.Med.Chem. V. 58 5088 2015.
ISSN: ISSN 0022-2623
PubMed: 26010498
DOI: 10.1021/ACS.JMEDCHEM.5B00474
Page generated: Sat Dec 12 11:25:25 2020

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