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Chlorine in PDB 4yhq: Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A

Enzymatic activity of Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A

All present enzymatic activity of Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A, PDB code: 4yhq 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 / 1.30
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 60.303, 60.303, 86.141, 90.00, 90.00, 120.00
R / Rfree (%) 15.5 / 21

Other elements in 4yhq:

The structure of Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Yttrium (Y) 4 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A (pdb code 4yhq). 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 Clinical Isolate PR20 with Grl-5010A, PDB code: 4yhq:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4yhq

Go back to Chlorine Binding Sites List in 4yhq
Chlorine binding site 1 out of 5 in the Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A


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 Clinical Isolate PR20 with Grl-5010A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:13.9
occ:0.20
 Y A:Y1202 1.5 23.7 0.3
O A:HOH308 1.9 11.2 0.7
O A:HOH357 2.0 29.2 0.3
OD1 A:ASP35 2.5 35.2 1.0
OE1 A:GLU34 2.6 32.6 1.0
Y A:Y1203 2.7 14.7 0.1
CD A:GLU34 2.9 33.7 1.0
CG A:ASP35 3.3 28.2 1.0
OE2 A:GLU34 3.3 43.9 1.0
OD2 A:ASP35 3.3 31.0 1.0
CG A:GLU34 3.7 27.8 1.0
CL A:CL205 3.9 16.7 0.2
CB A:ASP35 4.7 22.9 1.0
CB A:GLU34 4.9 18.3 1.0

Chlorine binding site 2 out of 5 in 4yhq

Go back to Chlorine Binding Sites List in 4yhq
Chlorine binding site 2 out of 5 in the Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A


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 Clinical Isolate PR20 with Grl-5010A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl205

b:16.7
occ:0.20
 Y A:Y1203 1.2 14.7 0.1
Y A:Y1202 2.5 23.7 0.3
OD2 A:ASP35 3.2 31.0 1.0
CL A:CL204 3.9 13.9 0.2
CG A:ASP35 4.3 28.2 1.0
O A:HOH377 4.6 23.7 1.0
OE2 A:GLU34 4.8 43.9 1.0
OD1 A:ASP35 4.8 35.2 1.0
O A:HOH357 4.9 29.2 0.3
CG A:GLU34 5.0 27.8 1.0
CD A:GLU34 5.0 33.7 1.0

Chlorine binding site 3 out of 5 in 4yhq

Go back to Chlorine Binding Sites List in 4yhq
Chlorine binding site 3 out of 5 in the Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A


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 Clinical Isolate PR20 with Grl-5010A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:38.7
occ:0.50
 O A:HOH330 3.1 41.8 1.0
N A:ARG8 3.1 16.7 1.0
CG A:ARG8 3.4 16.0 0.5
CB A:LYS7 3.6 21.8 1.0
CB A:ARG8 3.7 16.4 0.5
CA A:LYS7 3.8 18.9 1.0
CB A:ARG8 3.8 17.7 0.5
C A:LYS7 3.9 16.0 1.0
NE A:ARG8 3.9 29.0 0.5
O A:HOH321 3.9 45.5 1.0
CA A:ARG8 4.0 15.3 0.5
CA A:ARG8 4.1 15.7 0.5
O A:HOH306 4.1 31.9 0.5
CG A:ARG8 4.1 17.6 0.5
CD A:ARG8 4.2 19.3 0.5
NE A:ARG8 4.5 24.8 0.5
CG A:LYS7 4.8 22.1 1.0
CD A:ARG8 4.8 23.9 0.5
NH2 B:ARG87 4.8 14.3 1.0
O1 B:GOL105 4.9 37.7 1.0
O A:ARG8 4.9 16.5 1.0

Chlorine binding site 4 out of 5 in 4yhq

Go back to Chlorine Binding Sites List in 4yhq
Chlorine binding site 4 out of 5 in the Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A


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 Clinical Isolate PR20 with Grl-5010A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl103

b:39.2
occ:0.50
 O B:HOH284 2.2 31.1 0.5
O B:HOH245 2.8 18.1 1.0
O B:HOH277 3.4 35.4 1.0
CD B:LYS7 4.1 28.6 1.0
CG B:LYS7 4.1 23.3 1.0
O B:HOH261 4.5 17.8 1.0
CB B:TRP6 4.6 14.5 1.0
OG1 B:THR4 4.7 14.8 1.0
CB B:LYS7 4.8 21.6 1.0
N B:LYS7 4.8 16.4 1.0

Chlorine binding site 5 out of 5 in 4yhq

Go back to Chlorine Binding Sites List in 4yhq
Chlorine binding site 5 out of 5 in the Crystal Structure of Multidrug Resistant Clinical Isolate PR20 with Grl-5010A


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 Clinical Isolate PR20 with Grl-5010A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl104

b:39.6
occ:0.50
 O B:HOH247 2.6 24.5 0.5
N B:ARG8 3.1 16.6 1.0
O B:HOH204 3.4 37.9 1.0
CG B:ARG8 3.5 18.9 0.8
CB B:LYS7 3.6 21.6 1.0
CB B:ARG8 3.8 16.7 0.8
CB B:ARG8 3.8 16.0 0.2
CD B:ARG8 3.8 18.4 0.2
CA B:LYS7 3.8 19.1 1.0
C B:LYS7 4.0 16.1 1.0
NE B:ARG8 4.0 32.0 0.8
CA B:ARG8 4.1 15.4 0.2
CA B:ARG8 4.1 15.1 0.8
CG B:ARG8 4.2 15.9 0.2
CD B:ARG8 4.4 22.3 0.8
CG B:LYS7 4.7 23.3 1.0
O B:ARG8 4.8 16.2 1.0
NH2 A:ARG87 5.0 14.8 1.0
C B:ARG8 5.0 15.2 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 11:25:41 2020

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