Chlorine in PDB 5kaa: Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
Enzymatic activity of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
All present enzymatic activity of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State:
3.1.3.48;
Protein crystallography data
The structure of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State, PDB code: 5kaa
was solved by
M.S.Choy,
L.E.S.F.Machado,
W.Peti,
R.Page,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
38.25 /
1.97
|
Space group
|
P 32 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
88.330,
88.330,
72.373,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
17.3 /
21
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
(pdb code 5kaa). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State, PDB code: 5kaa:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 5kaa
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Chlorine Binding Sites List in 5kaa
Chlorine binding site 1 out
of 8 in the Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl301
b:24.2
occ:1.00
|
N
|
A:LYS39
|
3.2
|
19.4
|
1.0
|
CD
|
A:PRO38
|
3.5
|
17.5
|
1.0
|
CB
|
A:LYS39
|
3.6
|
21.3
|
1.0
|
N
|
A:PRO38
|
3.7
|
18.2
|
1.0
|
CG
|
A:LYS39
|
3.7
|
23.9
|
1.0
|
CB
|
A:LEU37
|
3.9
|
19.0
|
1.0
|
CB
|
A:PRO38
|
3.9
|
23.8
|
1.0
|
CD
|
A:LYS39
|
3.9
|
28.9
|
1.0
|
CA
|
A:LYS39
|
4.1
|
18.9
|
1.0
|
CG
|
A:PRO38
|
4.1
|
27.1
|
1.0
|
C
|
A:PRO38
|
4.1
|
20.4
|
1.0
|
CA
|
A:PRO38
|
4.1
|
19.7
|
1.0
|
C
|
A:LEU37
|
4.2
|
19.6
|
1.0
|
CA
|
A:LEU37
|
4.5
|
20.4
|
1.0
|
CD2
|
A:LEU37
|
4.5
|
25.1
|
1.0
|
CE
|
A:LYS39
|
4.6
|
40.9
|
1.0
|
CG
|
A:LEU37
|
4.6
|
15.1
|
1.0
|
CD1
|
A:LEU37
|
4.8
|
19.9
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 5kaa
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Chlorine Binding Sites List in 5kaa
Chlorine binding site 2 out
of 8 in the Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl302
b:33.0
occ:1.00
|
O
|
A:HOH445
|
3.2
|
23.4
|
1.0
|
NH1
|
A:ARG254
|
3.3
|
19.4
|
1.0
|
NH2
|
A:ARG254
|
3.4
|
18.2
|
1.0
|
NE
|
A:ARG24
|
3.4
|
37.1
|
1.0
|
O
|
A:HOH588
|
3.6
|
28.3
|
1.0
|
O
|
A:HOH565
|
3.7
|
36.4
|
1.0
|
CA
|
A:GLY259
|
3.7
|
20.4
|
1.0
|
CZ
|
A:ARG254
|
3.8
|
19.4
|
1.0
|
CG
|
A:ARG24
|
3.8
|
31.6
|
1.0
|
OH
|
A:TYR20
|
4.0
|
23.1
|
1.0
|
CD
|
A:ARG24
|
4.0
|
33.0
|
1.0
|
CZ
|
A:ARG24
|
4.3
|
52.8
|
1.0
|
NH2
|
A:ARG24
|
4.4
|
55.4
|
1.0
|
C
|
A:GLY259
|
4.5
|
21.0
|
1.0
|
CB
|
A:ARG24
|
4.6
|
25.5
|
1.0
|
O
|
A:GLY259
|
4.6
|
23.1
|
1.0
|
N
|
A:GLY259
|
4.6
|
18.2
|
1.0
|
O
|
A:HOH515
|
4.8
|
17.7
|
1.0
|
O
|
A:ILE261
|
4.8
|
19.4
|
1.0
|
CZ
|
A:TYR20
|
4.9
|
24.4
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 5kaa
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Chlorine Binding Sites List in 5kaa
Chlorine binding site 3 out
of 8 in the Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl303
b:38.7
occ:1.00
|
N
|
A:VAL113
|
2.9
|
32.8
|
1.0
|
O
|
A:HOH555
|
3.1
|
28.3
|
1.0
|
CE1
|
A:HIS175
|
3.3
|
21.7
|
1.0
|
CB
|
A:VAL113
|
3.5
|
33.8
|
1.0
|
CG2
|
A:VAL113
|
3.6
|
24.4
|
1.0
|
CA
|
A:ARG112
|
3.7
|
32.8
|
1.0
|
C
|
A:ARG112
|
3.8
|
30.3
|
1.0
|
CA
|
A:VAL113
|
3.8
|
22.0
|
1.0
|
NE2
|
A:HIS175
|
4.0
|
23.3
|
1.0
|
CB
|
A:ARG112
|
4.1
|
25.5
|
1.0
|
CH2
|
A:TRP125
|
4.4
|
18.5
|
1.0
|
O
|
A:HOH584
|
4.4
|
41.7
|
1.0
|
ND1
|
A:HIS175
|
4.4
|
17.5
|
1.0
|
CE
|
A:MET109
|
4.7
|
19.2
|
1.0
|
CG
|
A:ARG112
|
4.7
|
36.9
|
1.0
|
O
|
A:ASN111
|
4.8
|
18.4
|
1.0
|
CZ2
|
A:TRP125
|
4.9
|
17.7
|
1.0
|
CG1
|
A:VAL113
|
4.9
|
28.9
|
1.0
|
C
|
A:VAL113
|
5.0
|
37.4
|
1.0
|
N
|
A:MET114
|
5.0
|
31.9
|
1.0
|
O
|
A:ARG112
|
5.0
|
23.6
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 5kaa
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Chlorine Binding Sites List in 5kaa
Chlorine binding site 4 out
of 8 in the Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl304
b:38.4
occ:1.00
|
OG
|
A:SER151
|
2.9
|
25.8
|
1.0
|
N
|
A:SER151
|
3.2
|
24.1
|
1.0
|
CB
|
A:SER151
|
3.6
|
23.0
|
1.0
|
CB
|
A:LYS150
|
3.7
|
26.8
|
1.0
|
CA
|
A:SER151
|
4.0
|
27.0
|
1.0
|
CD
|
A:LYS150
|
4.1
|
42.5
|
1.0
|
C
|
A:LYS150
|
4.2
|
25.8
|
1.0
|
CA
|
A:LYS150
|
4.2
|
22.5
|
1.0
|
CE
|
A:LYS150
|
4.4
|
45.9
|
1.0
|
CG
|
A:LYS150
|
4.5
|
33.2
|
1.0
|
CD1
|
A:TYR152
|
4.5
|
32.6
|
1.0
|
CE1
|
A:TYR152
|
4.5
|
34.7
|
1.0
|
N
|
A:TYR152
|
4.9
|
23.6
|
1.0
|
C
|
A:SER151
|
5.0
|
31.3
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 5kaa
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Chlorine Binding Sites List in 5kaa
Chlorine binding site 5 out
of 8 in the Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl305
b:38.1
occ:1.00
|
NH2
|
A:ARG79
|
3.3
|
28.6
|
1.0
|
NH1
|
A:ARG79
|
3.4
|
20.4
|
1.0
|
CD
|
A:ARG199
|
3.5
|
23.7
|
1.0
|
CG
|
A:ARG199
|
3.6
|
17.6
|
1.0
|
NE
|
A:ARG199
|
3.7
|
17.8
|
1.0
|
CZ
|
A:ARG79
|
3.8
|
23.3
|
1.0
|
CB
|
A:ARG199
|
4.0
|
19.6
|
1.0
|
CZ
|
A:ARG199
|
4.0
|
25.4
|
1.0
|
NH1
|
A:ARG199
|
4.1
|
23.4
|
1.0
|
CD2
|
A:LEU233
|
4.3
|
27.1
|
1.0
|
O
|
A:HOH547
|
4.7
|
33.9
|
1.0
|
NH2
|
A:ARG199
|
4.8
|
20.2
|
1.0
|
CA
|
A:ARG199
|
4.8
|
18.7
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 5kaa
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Chlorine Binding Sites List in 5kaa
Chlorine binding site 6 out
of 8 in the Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl306
b:26.4
occ:1.00
|
NZ
|
A:LYS120
|
3.0
|
37.3
|
1.0
|
O
|
A:HOH528
|
3.2
|
21.0
|
1.0
|
O
|
A:HOH497
|
3.2
|
25.8
|
1.0
|
N
|
A:SER216
|
3.4
|
17.0
|
1.0
|
CB
|
A:CYS215
|
3.5
|
15.8
|
1.0
|
NE
|
A:ARG221
|
3.7
|
24.5
|
1.0
|
CE
|
A:LYS120
|
3.7
|
42.5
|
1.0
|
CD
|
A:ARG221
|
3.7
|
20.8
|
1.0
|
CD
|
A:LYS120
|
3.8
|
30.1
|
1.0
|
CB
|
A:SER216
|
3.9
|
21.0
|
1.0
|
CZ
|
A:ARG221
|
3.9
|
28.9
|
1.0
|
NH1
|
A:ARG221
|
4.2
|
19.3
|
1.0
|
CA
|
A:SER216
|
4.2
|
20.6
|
1.0
|
SG
|
A:CYS215
|
4.3
|
16.5
|
1.0
|
CB
|
A:ASN111
|
4.3
|
19.5
|
1.0
|
CG
|
A:ARG221
|
4.3
|
21.2
|
1.0
|
C
|
A:CYS215
|
4.3
|
21.7
|
1.0
|
CA
|
A:CYS215
|
4.4
|
18.0
|
1.0
|
NH2
|
A:ARG221
|
4.5
|
26.8
|
1.0
|
O
|
A:HOH484
|
4.6
|
31.1
|
1.0
|
O
|
A:HOH512
|
4.8
|
14.5
|
1.0
|
CB
|
A:ARG221
|
4.9
|
16.1
|
1.0
|
CG
|
A:ASN111
|
4.9
|
28.6
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 5kaa
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Chlorine Binding Sites List in 5kaa
Chlorine binding site 7 out
of 8 in the Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl307
b:40.0
occ:1.00
|
N
|
A:ASP245
|
3.1
|
24.4
|
1.0
|
NH1
|
A:ARG238
|
3.2
|
35.5
|
1.0
|
NH2
|
A:ARG238
|
3.3
|
31.1
|
1.0
|
O
|
A:SER243
|
3.5
|
36.0
|
1.0
|
CZ
|
A:ARG238
|
3.6
|
37.1
|
1.0
|
CB
|
A:ASP245
|
3.8
|
28.8
|
1.0
|
CA
|
A:VAL244
|
3.8
|
29.6
|
1.0
|
O
|
A:ASP245
|
3.9
|
22.7
|
1.0
|
CA
|
A:ASP245
|
3.9
|
27.7
|
1.0
|
C
|
A:VAL244
|
4.0
|
28.1
|
1.0
|
CG2
|
A:VAL249
|
4.2
|
20.5
|
1.0
|
CB
|
A:LYS248
|
4.4
|
22.6
|
1.0
|
C
|
A:ASP245
|
4.4
|
29.5
|
1.0
|
CD
|
A:LYS248
|
4.4
|
43.6
|
1.0
|
C
|
A:SER243
|
4.4
|
32.5
|
1.0
|
N
|
A:VAL244
|
4.6
|
32.6
|
1.0
|
CG1
|
A:VAL244
|
4.8
|
28.4
|
1.0
|
CB
|
A:VAL244
|
4.8
|
28.1
|
1.0
|
NE
|
A:ARG238
|
4.9
|
34.3
|
1.0
|
CG
|
A:LYS248
|
5.0
|
35.0
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 5kaa
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Chlorine Binding Sites List in 5kaa
Chlorine binding site 8 out
of 8 in the Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Protein Tyrosine Phosphatase 1B Delta Helix 7, P185G Mutant, Open State within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl308
b:39.1
occ:1.00
|
O
|
A:HOH558
|
2.8
|
27.2
|
1.0
|
O
|
A:HOH464
|
2.9
|
32.3
|
1.0
|
N
|
A:ALA77
|
3.1
|
22.6
|
1.0
|
N
|
A:GLU76
|
3.5
|
22.2
|
1.0
|
CB
|
A:MET74
|
3.6
|
22.0
|
1.0
|
CB
|
A:GLU76
|
3.6
|
26.6
|
1.0
|
CB
|
A:ALA77
|
3.6
|
24.0
|
1.0
|
CE
|
A:MET74
|
3.7
|
17.7
|
1.0
|
CA
|
A:GLU76
|
3.8
|
24.7
|
1.0
|
C
|
A:GLU76
|
3.9
|
25.3
|
1.0
|
C
|
A:MET74
|
3.9
|
20.7
|
1.0
|
CA
|
A:ALA77
|
3.9
|
23.5
|
1.0
|
CA
|
A:MET74
|
4.0
|
16.7
|
1.0
|
N
|
A:GLU75
|
4.1
|
19.5
|
1.0
|
CD1
|
A:LEU234
|
4.2
|
23.8
|
1.0
|
CG2
|
A:THR230
|
4.2
|
18.0
|
1.0
|
O
|
A:MET74
|
4.3
|
23.3
|
1.0
|
CD2
|
A:LEU234
|
4.3
|
28.1
|
1.0
|
C
|
A:GLU75
|
4.4
|
23.7
|
1.0
|
CG
|
A:MET74
|
4.5
|
18.1
|
1.0
|
CG
|
A:LEU234
|
4.6
|
22.4
|
1.0
|
CG
|
A:GLU76
|
4.7
|
26.2
|
1.0
|
OE1
|
A:GLU76
|
4.7
|
28.5
|
1.0
|
SD
|
A:MET74
|
4.8
|
19.7
|
1.0
|
CA
|
A:GLU75
|
4.9
|
24.2
|
1.0
|
O
|
A:HOH412
|
4.9
|
16.6
|
1.0
|
|
Reference:
M.S.Choy,
Y.Li,
L.E.Machado,
M.B.Kunze,
C.R.Connors,
X.Wei,
K.Lindorff-Larsen,
R.Page,
W.Peti.
Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery. Mol. Cell V. 65 644 2017.
ISSN: ISSN 1097-4164
PubMed: 28212750
DOI: 10.1016/J.MOLCEL.2017.01.014
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