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:
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
Go back to
Chlorine Binding Sites List in 4z50
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
Go back to
Chlorine Binding Sites List in 4z50
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
Go back to
Chlorine Binding Sites List in 4z50
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 Sites List in 4z50
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
Go back to
Chlorine Binding Sites List in 4z50
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
Go back to
Chlorine Binding Sites List in 4z50
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
Go back to
Chlorine Binding Sites List in 4z50
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
Go back to
Chlorine Binding Sites List in 4z50
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
Go back to
Chlorine Binding Sites List in 4z50
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
|