Atomistry » Chlorine » PDB 3ec8-3erp » 3ecg
Atomistry »
  Chlorine »
    PDB 3ec8-3erp »
      3ecg »

Chlorine in PDB 3ecg: High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065

Enzymatic activity of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065

All present enzymatic activity of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065:
3.4.23.47;

Protein crystallography data

The structure of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065, PDB code: 3ecg was solved by A.Y.Kovalevsky, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.18
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 105.396, 30.964, 55.625, 90.00, 91.39, 90.00
R / Rfree (%) 14.2 / 18.8

Other elements in 3ecg:

The structure of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 also contains other interesting chemical elements:

Zinc (Zn) 11 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 (pdb code 3ecg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065, PDB code: 3ecg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 3ecg

Go back to Chlorine Binding Sites List in 3ecg
Chlorine binding site 1 out of 9 in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:27.4
occ:0.50
 ZN A:ZN402 2.1 12.3 0.5
O A:HOH1026 3.0 12.1 0.5
O A:HOH1028 3.2 23.9 0.5
OD2 A:ASP30 3.3 19.3 1.0
O A:HOH1027 3.8 17.2 0.5
O A:HOH1069 3.9 16.7 1.0
CE A:LYS45 4.1 40.0 1.0
NZ A:LYS45 4.1 41.1 1.0
CG1 A:VAL47 4.2 17.6 1.0
CG A:ASP30 4.3 18.8 1.0
C40 A:065201 4.4 16.9 1.0
CE A:MET76 4.5 84.9 1.0
O A:ILE46 4.5 11.7 1.0
OD1 A:ASP30 4.8 31.4 1.0
CB A:VAL47 5.0 15.6 1.0

Chlorine binding site 2 out of 9 in 3ecg

Go back to Chlorine Binding Sites List in 3ecg
Chlorine binding site 2 out of 9 in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:21.5
occ:0.50
 ZN A:ZN411 2.3 22.0 0.5
O A:HOH1009 3.5 20.6 0.5
OE2 A:GLU63 3.6 34.0 1.0
CE A:LYS70 3.8 42.8 1.0
CD A:LYS70 3.8 35.7 1.0
CD A:GLU63 4.5 37.9 1.0

Chlorine binding site 3 out of 9 in 3ecg

Go back to Chlorine Binding Sites List in 3ecg
Chlorine binding site 3 out of 9 in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:21.6
occ:0.50
 O A:HOH1008 1.3 17.1 0.5
ZN A:ZN404 2.4 14.1 0.5
O A:HOH1101 2.5 28.0 1.0
O A:LEU99 2.8 27.6 1.0
O B:HOH1182 3.1 42.4 1.0
OXT A:LEU99 3.2 25.9 1.0
C A:LEU99 3.2 21.1 1.0
N3 A:IMD304 3.7 13.6 0.5
O A:HOH1007 3.9 18.1 1.0
C4 A:IMD304 4.0 14.6 0.5
CA A:LEU99 4.4 20.1 1.0
N A:LEU99 4.4 18.4 1.0
CB A:ASN98 4.7 16.5 1.0
O B:PRO101 4.7 27.4 1.0
N B:PRO101 4.8 24.5 1.0
C2 A:IMD304 4.9 17.1 0.5

Chlorine binding site 4 out of 9 in 3ecg

Go back to Chlorine Binding Sites List in 3ecg
Chlorine binding site 4 out of 9 in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:17.0
occ:1.00
 O B:HOH1053 2.7 23.2 1.0
N1 B:IMD303 3.3 13.4 0.6
N B:ILE146 3.3 8.0 1.0
CD B:LYS145 3.6 18.1 1.0
CA B:LYS145 3.8 9.3 1.0
O B:ILE146 4.0 12.2 1.0
C B:LYS145 4.1 11.0 1.0
CB B:LYS145 4.1 10.1 1.0
C2 B:IMD303 4.2 10.9 0.6
C5 B:IMD303 4.2 14.3 0.6
CB B:ILE146 4.2 10.2 1.0
CA B:ILE146 4.2 9.2 1.0
CG B:LYS145 4.4 11.7 1.0
CG1 B:ILE146 4.5 9.6 1.0
C B:ILE146 4.6 9.2 1.0
CE B:LYS145 4.7 23.3 1.0
O B:PRO144 4.9 10.3 1.0
CD1 B:ILE146 4.9 11.7 1.0

Chlorine binding site 5 out of 9 in 3ecg

Go back to Chlorine Binding Sites List in 3ecg
Chlorine binding site 5 out of 9 in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:13.0
occ:0.60
 ZN B:ZN403 2.5 17.5 0.6
O B:HOH1001 3.3 21.0 1.0
N B:GLY148 3.5 12.0 1.0
N3 B:IMD303 3.6 13.7 0.6
CA B:VAL147 3.7 10.3 1.0
C2 B:IMD303 3.7 10.9 0.6
C27 A:065201 3.8 15.4 1.0
C31 A:065201 3.8 14.6 1.0
CG1 B:VAL147 4.0 14.3 1.0
OD2 B:ASP130 4.0 29.3 1.0
O B:HOH1084 4.1 36.1 1.0
C B:VAL147 4.1 10.2 1.0
O B:ILE146 4.2 12.2 1.0
C30 A:065201 4.3 14.9 1.0
CB B:VAL147 4.3 12.5 1.0
ZN B:ZN410 4.3 29.5 0.4
O B:GLY148 4.3 15.4 1.0
O28 A:065201 4.4 14.4 1.0
CG2 B:VAL147 4.4 16.0 1.0
CA B:GLY148 4.6 13.3 1.0
N B:VAL147 4.8 9.3 1.0
O26 A:065201 4.9 13.1 1.0
C B:GLY148 4.9 12.8 1.0
C B:ILE146 4.9 9.2 1.0
C4 B:IMD303 4.9 16.7 0.6
C29 A:065201 5.0 15.6 1.0

Chlorine binding site 6 out of 9 in 3ecg

Go back to Chlorine Binding Sites List in 3ecg
Chlorine binding site 6 out of 9 in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:19.5
occ:0.50
 ZN B:ZN408 2.1 24.0 0.5
O B:HOH1003 3.1 17.0 0.5
O B:HOH1002 3.6 12.0 0.5
CA B:GLY117 3.7 12.0 1.0
OE2 B:GLU165 3.9 36.0 1.0
O B:HOH1006 4.1 41.7 0.5
CG B:TYR114 4.1 9.7 1.0
OE1 B:GLU165 4.2 58.5 1.0
CD B:GLU165 4.2 29.5 1.0
CD1 B:TYR114 4.3 13.0 1.0
CB B:TYR114 4.3 8.5 1.0
O B:HOH1031 4.3 10.6 1.0
N B:GLY117 4.4 11.2 1.0
CD2 B:TYR114 4.6 18.7 1.0
O B:GLY117 4.6 11.6 1.0
C B:GLY117 4.7 10.5 1.0
CE1 B:TYR114 4.8 16.8 1.0

Chlorine binding site 7 out of 9 in 3ecg

Go back to Chlorine Binding Sites List in 3ecg
Chlorine binding site 7 out of 9 in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl505

b:10.8
occ:0.50
 ZN B:ZN405 2.3 11.7 0.5
O B:HOH1099 3.2 32.1 1.0
N B:TRP106 3.3 12.7 1.0
N B:LEU105 3.5 11.4 1.0
N3 B:IMD305 3.6 10.8 0.5
CL B:CL508 3.6 24.5 0.5
N B:LYS107 3.6 14.2 1.0
CB B:SER104 3.6 18.9 1.0
CB B:TRP106 3.7 15.5 1.0
CG B:LYS107 3.7 16.7 1.0
CL B:CL506 3.7 14.6 0.5
C B:SER104 3.7 11.8 1.0
N B:SER104 3.9 14.2 1.0
CA B:TRP106 3.9 12.8 1.0
O B:HOH1074 3.9 14.2 1.0
CA B:SER104 3.9 16.5 1.0
C4 B:IMD305 4.0 10.0 0.5
CD1 B:TRP106 4.1 16.9 1.0
C B:TRP106 4.2 15.2 1.0
C B:LEU105 4.2 10.2 1.0
CG B:TRP106 4.3 15.7 1.0
CA B:LEU105 4.4 11.2 1.0
O B:SER104 4.4 14.9 1.0
CE B:LYS107 4.4 20.9 1.0
CD B:LYS107 4.5 18.4 1.0
C2 B:IMD305 4.5 11.0 0.5
CB B:LYS107 4.6 14.5 1.0
CA B:LYS107 4.6 13.0 1.0
O B:LYS107 4.7 11.9 1.0
OG B:SER104 4.8 28.7 1.0

Chlorine binding site 8 out of 9 in 3ecg

Go back to Chlorine Binding Sites List in 3ecg
Chlorine binding site 8 out of 9 in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:14.6
occ:0.50
 ZN B:ZN405 2.2 11.7 0.5
N3 B:IMD305 3.4 10.8 0.5
C2 B:IMD305 3.5 11.0 0.5
CL B:CL505 3.7 10.8 0.5
CG B:LYS107 3.8 16.7 1.0
CL B:CL508 3.8 24.5 0.5
CB B:LYS107 3.9 14.5 1.0
CB B:TRP106 3.9 15.5 1.0
CD B:LYS107 4.0 18.4 1.0
N B:LYS107 4.0 14.2 1.0
C B:TRP106 4.3 15.2 1.0
CA B:LYS107 4.5 13.0 1.0
CA B:TRP106 4.7 12.8 1.0
C4 B:IMD305 4.7 10.0 0.5
CE B:LYS107 4.7 20.9 1.0
O B:TRP106 4.7 16.7 1.0
N1 B:IMD305 4.9 10.9 0.5

Chlorine binding site 9 out of 9 in 3ecg

Go back to Chlorine Binding Sites List in 3ecg
Chlorine binding site 9 out of 9 in the High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of High Resolution Hiv-2 Protease Structure in Complex with Antiviral Inhibitor Grl-98065 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl508

b:24.5
occ:0.50
 ZN B:ZN405 2.2 11.7 0.5
N3 B:IMD305 3.6 10.8 0.5
CL B:CL505 3.6 10.8 0.5
CL B:CL506 3.8 14.6 0.5
CE B:LYS107 3.8 20.9 1.0
C4 B:IMD305 4.0 10.0 0.5
O B:HOH1185 4.0 38.2 1.0
NZ B:LYS107 4.2 28.5 1.0
O B:HOH1099 4.3 32.1 1.0
CD B:LYS107 4.5 18.4 1.0
C2 B:IMD305 4.7 11.0 0.5
CG B:LYS107 4.9 16.7 1.0

Reference:

A.Y.Kovalevsky, J.M.Louis, A.Aniana, A.K.Ghosh, I.T.Weber. Structural Evidence For Effectiveness of Darunavir and Two Related Antiviral Inhibitors Against Hiv-2 Protease J.Mol.Biol. V. 384 178 2008.
ISSN: ISSN 0022-2836
PubMed: 18834890
DOI: 10.1016/J.JMB.2008.09.031
Page generated: Sat Jul 20 18:47:19 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy