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Chlorine in PDB 5kac: Protein Tyrosine Phosphatase 1B P185G Mutant, Open State

Enzymatic activity of Protein Tyrosine Phosphatase 1B P185G Mutant, Open State

All present enzymatic activity of Protein Tyrosine Phosphatase 1B P185G Mutant, Open State:
3.1.3.48;

Protein crystallography data

The structure of Protein Tyrosine Phosphatase 1B P185G Mutant, Open State, PDB code: 5kac 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) 38.27 / 1.90
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.375, 88.375, 72.342, 90.00, 90.00, 120.00
R / Rfree (%) 16.8 / 21.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Protein Tyrosine Phosphatase 1B P185G Mutant, Open State (pdb code 5kac). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Protein Tyrosine Phosphatase 1B P185G Mutant, Open State, PDB code: 5kac:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 5kac

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Chlorine binding site 1 out of 7 in the Protein Tyrosine Phosphatase 1B 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 P185G Mutant, Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:40.6
occ:1.00
 O A:HOH505 3.2 31.7 1.0
NH2 A:ARG254 3.3 27.0 1.0
NE A:ARG24 3.3 46.8 1.0
NH1 A:ARG254 3.3 28.0 1.0
CA A:GLY259 3.7 26.4 1.0
O A:HOH680 3.7 36.5 1.0
CZ A:ARG254 3.7 27.2 1.0
CG A:ARG24 3.9 41.0 1.0
OH A:TYR20 3.9 32.2 1.0
CD A:ARG24 4.0 46.0 1.0
CZ A:ARG24 4.1 57.7 1.0
NH2 A:ARG24 4.2 62.2 1.0
C A:GLY259 4.4 25.7 1.0
O A:GLY259 4.4 27.7 1.0
CB A:ARG24 4.6 31.4 1.0
N A:GLY259 4.6 26.9 1.0
O A:HOH585 4.6 23.9 1.0
O A:ILE261 4.8 26.5 1.0
CZ A:TYR20 4.9 31.7 1.0
O A:HOH604 5.0 40.4 1.0
NE A:ARG254 5.0 24.9 1.0

Chlorine binding site 2 out of 7 in 5kac

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Chlorine binding site 2 out of 7 in the Protein Tyrosine Phosphatase 1B 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 P185G Mutant, Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:31.4
occ:1.00
 N A:LYS39 3.2 28.1 1.0
CD A:PRO38 3.6 23.7 1.0
CB A:LYS39 3.6 32.4 1.0
CG A:LYS39 3.7 32.6 1.0
N A:PRO38 3.7 25.6 1.0
CB A:PRO38 3.8 26.9 1.0
CB A:LEU37 3.9 23.9 1.0
CA A:LYS39 4.1 28.6 1.0
CD A:LYS39 4.1 34.3 1.0
CG A:PRO38 4.1 28.3 1.0
C A:PRO38 4.1 24.8 1.0
CA A:PRO38 4.1 25.8 1.0
C A:LEU37 4.3 27.1 1.0
CA A:LEU37 4.5 23.9 1.0
CG A:LEU37 4.7 25.8 1.0
CE A:LYS39 4.7 41.6 1.0
CD1 A:LEU37 4.7 22.9 1.0
CD2 A:LEU37 4.8 29.7 1.0

Chlorine binding site 3 out of 7 in 5kac

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Chlorine binding site 3 out of 7 in the Protein Tyrosine Phosphatase 1B 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 P185G Mutant, Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:50.4
occ:1.00
 N A:ASP245 3.2 29.2 1.0
NH1 A:ARG238 3.3 49.0 1.0
O A:HOH645 3.3 54.7 1.0
NH2 A:ARG238 3.3 40.0 1.0
O A:SER243 3.6 51.4 1.0
CZ A:ARG238 3.7 47.8 1.0
CB A:ASP245 3.9 34.4 1.0
CA A:VAL244 4.0 36.2 1.0
CA A:ASP245 4.0 33.1 1.0
O A:ASP245 4.0 32.5 1.0
C A:VAL244 4.1 36.5 1.0
CG2 A:VAL249 4.3 28.4 1.0
CD A:LYS248 4.3 52.5 1.0
CB A:LYS248 4.3 30.5 1.0
C A:ASP245 4.5 35.3 1.0
C A:SER243 4.5 44.7 1.0
N A:VAL244 4.8 43.4 1.0
CG1 A:VAL244 4.9 34.6 1.0
CG A:LYS248 4.9 39.8 1.0
CB A:VAL244 5.0 40.9 1.0

Chlorine binding site 4 out of 7 in 5kac

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Chlorine binding site 4 out of 7 in the Protein Tyrosine Phosphatase 1B 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 P185G Mutant, Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:51.0
occ:1.00
 O A:HOH663 2.7 31.8 1.0
O A:HOH628 2.8 33.8 1.0
N A:ALA77 3.1 28.6 1.0
N A:GLU76 3.5 30.4 1.0
CB A:GLU76 3.6 31.4 1.0
CB A:MET74 3.6 25.2 1.0
CE A:MET74 3.7 24.8 1.0
CB A:ALA77 3.7 29.3 1.0
CA A:GLU76 3.8 31.3 1.0
C A:GLU76 3.9 28.9 1.0
C A:MET74 3.9 26.0 1.0
N A:GLU75 4.0 29.0 1.0
CA A:ALA77 4.0 28.0 1.0
CA A:MET74 4.1 23.8 1.0
CD2 A:LEU234 4.1 32.6 1.0
O A:MET74 4.3 26.9 1.0
CG2 A:THR230 4.3 24.6 1.0
CD1 A:LEU234 4.3 29.5 1.0
C A:GLU75 4.4 31.2 1.0
CG A:MET74 4.5 23.9 1.0
CG A:GLU76 4.6 31.9 1.0
CG A:LEU234 4.7 31.1 1.0
OE1 A:GLU76 4.7 41.4 1.0
SD A:MET74 4.8 26.2 1.0
CA A:GLU75 4.8 30.9 1.0
O A:HOH513 4.9 26.6 1.0

Chlorine binding site 5 out of 7 in 5kac

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Chlorine binding site 5 out of 7 in the Protein Tyrosine Phosphatase 1B 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 P185G Mutant, Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:39.5
occ:1.00
 O A:HOH654 3.0 30.6 1.0
NZ A:LYS120 3.1 48.3 1.0
O A:HOH607 3.2 34.1 1.0
CE A:LYS120 3.3 41.2 1.0
N A:SER216 3.4 23.7 1.0
CB A:CYS215 3.5 25.5 1.0
NE A:ARG221 3.7 33.5 1.0
CD A:ARG221 3.8 26.1 1.0
CZ A:ARG221 3.9 38.9 1.0
CB A:SER216 3.9 35.8 1.0
SG A:CYS215 4.2 25.2 1.0
NH1 A:ARG221 4.2 25.8 1.0
CA A:SER216 4.3 30.3 1.0
C A:CYS215 4.3 26.9 1.0
CG A:ARG221 4.3 30.0 1.0
CB A:ASN111 4.3 29.0 1.0
CA A:CYS215 4.3 22.8 1.0
NH2 A:ARG221 4.5 37.2 1.0
O A:HOH590 4.7 21.9 1.0
CD A:LYS120 4.7 50.0 1.0
O A:HOH633 4.9 40.7 1.0
CG A:ASN111 4.9 36.6 1.0
CB A:ARG221 4.9 23.1 1.0

Chlorine binding site 6 out of 7 in 5kac

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Chlorine binding site 6 out of 7 in the Protein Tyrosine Phosphatase 1B 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 P185G Mutant, Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:51.8
occ:1.00
 OG A:SER151 3.0 37.0 1.0
N A:SER151 3.2 33.7 1.0
CB A:SER151 3.6 31.4 1.0
CB A:LYS150 3.7 31.5 1.0
CA A:SER151 4.0 38.5 1.0
CE A:LYS150 4.1 72.9 1.0
CA A:LYS150 4.1 29.2 1.0
C A:LYS150 4.1 31.4 1.0
CG A:LYS150 4.1 41.6 1.0
CE1 A:TYR152 4.3 46.1 1.0
CD1 A:TYR152 4.4 42.4 1.0
CD A:LYS150 4.7 46.2 1.0
N A:TYR152 4.9 32.0 1.0

Chlorine binding site 7 out of 7 in 5kac

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Chlorine binding site 7 out of 7 in the Protein Tyrosine Phosphatase 1B 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 P185G Mutant, Open State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:44.4
occ:1.00
 NH2 A:ARG79 3.2 34.4 1.0
NH1 A:ARG79 3.4 28.8 1.0
CD A:ARG199 3.5 28.1 1.0
CG A:ARG199 3.6 26.4 1.0
NE A:ARG199 3.6 23.6 1.0
CZ A:ARG79 3.7 31.5 1.0
CZ A:ARG199 3.9 30.1 1.0
NH1 A:ARG199 4.1 33.2 1.0
CB A:ARG199 4.1 27.8 1.0
O A:HOH682 4.1 42.8 1.0
CD2 A:LEU233 4.3 30.3 1.0
NH2 A:ARG199 4.7 26.5 1.0
CA A:ARG199 4.9 27.4 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
Page generated: Fri Jul 26 10:33:19 2024

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