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Chlorine in PDB 4z50: Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap

Protein crystallography data

The structure of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap, PDB code: 4z50 was solved by J.Agniswamy, C.-H.Shen, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 9.92 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.148, 48.569, 69.680, 90.00, 99.15, 90.00
R / Rfree (%) 13.8 / 19.1

Other elements in 4z50:

The structure of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap also contains other interesting chemical elements:

Sodium (Na) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap (pdb code 4z50). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap, PDB code: 4z50:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 4z50

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Chlorine binding site 1 out of 9 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap


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 PR20D25N with Tucked Flap within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl101

b:10.9
occ:1.00
 O A:HOH299 3.2 14.9 1.0
N A:GLU21 3.2 8.9 1.0
ND2 A:ASN83 3.7 11.6 1.0
CD A:LYS20 3.8 13.5 1.0
O A:HOH257 3.9 21.3 1.0
CA A:LYS20 3.9 8.2 1.0
O A:GLU21 3.9 10.1 1.0
CB A:GLU21 4.0 9.6 1.0
C A:LYS20 4.0 8.4 1.0
CA A:GLU21 4.1 9.5 1.0
CB A:LYS20 4.1 9.3 1.0
CG A:GLU21 4.2 11.8 1.0
C A:GLU21 4.5 8.1 1.0
CG A:LYS20 4.6 12.1 1.0
NZ A:LYS20 4.6 24.4 1.0
O A:HOH254 4.9 28.5 0.5
CE A:LYS20 5.0 18.4 1.0

Chlorine binding site 2 out of 9 in 4z50

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Chlorine binding site 2 out of 9 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap


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 PR20D25N with Tucked Flap within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:19.8
occ:1.00
 O B:HOH324 3.1 34.4 1.0
O B:HOH390 3.3 47.3 1.0
N B:LYS155 3.3 12.6 1.0
CD1 B:LEU154 3.8 21.4 1.0
CE B:LYS155 3.8 28.5 1.0
CB B:LYS155 3.9 14.3 1.0
CG B:LYS155 3.9 18.6 1.0
CA B:LEU154 4.1 17.2 1.0
C B:LEU154 4.2 13.9 1.0
CA B:LYS155 4.2 12.5 1.0
CD B:LYS155 4.5 21.8 1.0
CG B:LEU154 4.5 20.2 1.0
O B:LYS155 4.6 15.2 1.0
CB B:LEU154 4.9 18.3 1.0
C B:LYS155 4.9 12.8 1.0

Chlorine binding site 3 out of 9 in 4z50

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Chlorine binding site 3 out of 9 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap


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 PR20D25N with Tucked Flap within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:11.8
occ:1.00
 O B:HOH378 3.0 28.5 1.0
O B:HOH393 3.2 23.4 1.0
N B:GLU121 3.2 9.2 1.0
CD B:LYS120 3.8 15.1 1.0
CA B:LYS120 3.9 9.8 1.0
ND2 B:ASN183 3.9 13.9 1.0
CB B:GLU121 3.9 11.1 1.0
O B:GLU121 4.0 12.0 1.0
C B:LYS120 4.0 9.4 1.0
CB B:LYS120 4.1 11.2 1.0
CA B:GLU121 4.1 9.7 1.0
O B:HOH334 4.2 25.0 0.5
CG B:GLU121 4.2 14.4 1.0
C B:GLU121 4.5 10.0 1.0
CG B:LYS120 4.7 11.9 1.0
NZ B:LYS120 4.9 23.5 1.0
O B:HOH303 4.9 29.9 0.5
CE B:LYS120 5.0 17.9 1.0

Chlorine binding site 4 out of 9 in 4z50

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Chlorine binding site 4 out of 9 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap


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 PR20D25N with Tucked Flap within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:30.0
occ:1.00
 N B:ARG108 3.1 10.8 1.0
O B:HOH384 3.2 38.0 1.0
CB B:LYS107 3.6 19.3 1.0
CG B:ARG108 3.6 13.1 1.0
CA B:LYS107 3.7 13.3 1.0
CB B:ARG108 3.9 10.5 1.0
C B:LYS107 3.9 10.6 1.0
NE B:ARG108 3.9 19.3 1.0
CA B:ARG108 4.1 9.5 1.0
O B:HOH310 4.3 30.8 1.0
CD B:ARG108 4.4 17.8 1.0
NH2 A:ARG87 4.7 12.3 1.0
CG B:LYS107 4.7 22.1 1.0
CZ B:ARG108 5.0 20.5 1.0

Chlorine binding site 5 out of 9 in 4z50

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Chlorine binding site 5 out of 9 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap


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 PR20D25N with Tucked Flap within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl101

b:28.1
occ:1.00
 O C:HOH227 3.1 34.8 1.0
N C:ARG8 3.2 10.5 1.0
CG C:ARG8 3.6 12.2 1.0
CA C:LYS7 3.7 13.6 1.0
CB C:LYS7 3.8 17.0 1.0
O D:HOH370 3.8 37.3 1.0
C C:LYS7 4.0 11.1 1.0
CB C:ARG8 4.0 10.4 1.0
NE C:ARG8 4.1 15.5 1.0
NH2 D:ARG187 4.1 13.3 1.0
CA C:ARG8 4.2 10.5 1.0
O C:HOH230 4.3 27.1 1.0
CD C:ARG8 4.4 13.1 1.0
CZ D:ARG187 4.7 10.1 1.0
NH1 D:ARG187 4.8 12.7 1.0
O C:TRP6 5.0 15.6 1.0

Chlorine binding site 6 out of 9 in 4z50

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Chlorine binding site 6 out of 9 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl102

b:20.4
occ:1.00
 N C:GLU21 3.1 9.7 1.0
O C:HOH244 3.1 32.2 1.0
CA C:LYS20 3.7 10.9 1.0
CD C:LYS20 3.8 17.7 1.0
CB C:GLU21 3.8 11.1 1.0
ND2 C:ASN83 3.9 12.1 1.0
O C:GLU21 3.9 11.0 1.0
C C:LYS20 3.9 10.9 1.0
CA C:GLU21 4.0 10.1 1.0
O C:HOH236 4.0 25.7 1.0
CB C:LYS20 4.1 11.8 1.0
CG C:GLU21 4.2 14.3 1.0
C C:GLU21 4.4 9.1 1.0
CG C:LYS20 4.6 13.5 1.0
O C:HOH263 4.6 32.7 1.0
NZ C:LYS20 4.8 24.9 1.0
O C:HOH256 4.8 35.1 0.5
CE C:LYS20 5.0 21.2 1.0

Chlorine binding site 7 out of 9 in 4z50

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Chlorine binding site 7 out of 9 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl103

b:29.6
occ:1.00
 NH2 C:ARG8 3.1 19.0 1.0
O C:HOH266 3.4 49.7 1.0
NH1 C:ARG8 3.4 17.4 1.0
CZ C:ARG8 3.7 15.4 1.0
NE C:ARG8 5.0 15.5 1.0

Chlorine binding site 8 out of 9 in 4z50

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Chlorine binding site 8 out of 9 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:14.0
occ:1.00
 N D:GLU121 3.2 10.1 1.0
CD D:LYS120 3.8 16.7 1.0
CA D:LYS120 3.8 10.1 1.0
ND2 D:ASN183 4.0 13.4 1.0
C D:LYS120 4.0 10.5 1.0
CB D:GLU121 4.0 11.0 1.0
O D:GLU121 4.1 11.9 1.0
CA D:GLU121 4.1 9.5 1.0
CB D:LYS120 4.1 11.2 1.0
CG D:GLU121 4.3 14.6 1.0
O D:HOH346 4.4 28.4 1.0
C D:GLU121 4.5 9.5 1.0
CG D:LYS120 4.7 16.3 1.0

Chlorine binding site 9 out of 9 in 4z50

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Chlorine binding site 9 out of 9 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20D25N with Tucked Flap within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:32.3
occ:1.00
 O D:HOH366 2.9 40.3 1.0
N D:ARG108 3.1 10.7 1.0
CB D:LYS107 3.6 17.6 1.0
CG D:ARG108 3.6 13.6 1.0
CA D:LYS107 3.7 14.0 1.0
O D:HOH329 3.8 35.7 1.0
C D:LYS107 3.9 11.4 1.0
NE D:ARG108 3.9 25.9 1.0
CB D:ARG108 3.9 11.6 1.0
O C:HOH253 4.1 41.6 1.0
CA D:ARG108 4.1 10.7 1.0
CD D:ARG108 4.3 18.3 1.0
NH2 C:ARG87 4.7 12.7 1.0
CG D:LYS107 4.8 23.4 1.0
CZ D:ARG108 4.9 28.2 1.0
O D:ARG108 5.0 11.6 1.0

Reference:

C.H.Shen, Y.C.Chang, J.Agniswamy, R.W.Harrison, I.T.Weber. Conformational Variation of An Extreme Drug Resistant Mutant of Hiv Protease. J.Mol.Graph.Model. V. 62 87 2015.
ISSN: ISSN 1093-3263
PubMed: 26397743
DOI: 10.1016/J.JMGM.2015.09.006
Page generated: Fri Jul 26 04:21:47 2024

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