Atomistry » Chlorine » PDB 4yd2-4ykw » 4yhq
Atomistry »
  Chlorine »
    PDB 4yd2-4ykw »
      4yhq »

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

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy