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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

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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

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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

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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

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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

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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

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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

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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

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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

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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: Fri Jul 11 04:46:51 2025

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