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Chlorine in PDB 5ka1: Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed State

Enzymatic activity of Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed State

All present enzymatic activity of Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed State:
3.1.3.48;

Protein crystallography data

The structure of Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed State, PDB code: 5ka1 was solved by M.S.Choy, W.Peti, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.81 / 1.84
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.021, 88.021, 72.972, 90.00, 90.00, 120.00
R / Rfree (%) 16.6 / 19.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed State (pdb code 5ka1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed State, PDB code: 5ka1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ka1

Go back to Chlorine Binding Sites List in 5ka1
Chlorine binding site 1 out of 4 in the Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed 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 Mutant in Complex with TCS401, Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:27.2
occ:1.00
 O A:HOH485 3.0 24.9 1.0
N A:VAL113 3.2 18.9 1.0
O A:HOH542 3.5 25.7 1.0
CE1 A:HIS175 3.6 19.6 1.0
CA A:ARG112 3.6 21.3 1.0
CB A:ARG112 3.7 23.0 1.0
CG A:ARG112 3.8 30.2 1.0
O A:HOH544 3.8 39.7 1.0
CG2 A:VAL113 3.9 20.6 1.0
C A:ARG112 3.9 21.3 1.0
CB A:VAL113 3.9 24.0 1.0
NE2 A:HIS175 4.1 19.1 1.0
CA A:VAL113 4.2 20.5 1.0
CH2 A:TRP125 4.4 18.8 1.0
CD A:ARG112 4.5 36.5 1.0
O A:HOH578 4.6 32.7 1.0
CE A:MET109 4.6 17.4 1.0
ND1 A:HIS175 4.8 18.4 1.0
CZ2 A:TRP125 4.9 21.4 1.0
O A:ASN111 4.9 18.4 1.0
N A:ARG112 5.0 20.6 1.0

Chlorine binding site 2 out of 4 in 5ka1

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Chlorine binding site 2 out of 4 in the Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed 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 Mutant in Complex with TCS401, Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:38.0
occ:1.00
 O A:HOH582 2.8 26.8 1.0
O A:HOH585 2.9 29.1 1.0
NH2 A:ARG45 3.1 18.0 1.0
NH1 A:ARG45 3.2 19.9 1.0
CZ A:ARG45 3.6 20.6 1.0
N A:ALA122 3.8 15.1 1.0
CD A:PRO89 3.8 24.3 1.0
C A:CYS121 3.9 20.1 1.0
CB A:LEU119 4.0 19.5 1.0
N A:CYS121 4.1 15.4 1.0
O A:CYS121 4.2 20.8 1.0
CA A:ALA122 4.2 16.2 1.0
CA A:CYS121 4.3 15.2 1.0
CG A:PRO89 4.3 21.6 1.0
CD1 A:LEU119 4.5 34.5 1.0
CB A:ALA122 4.5 14.5 1.0
CD2 A:LEU88 4.6 19.2 1.0
O A:PRO87 4.6 14.7 1.0
C A:LEU119 4.7 25.2 1.0
CA A:LEU88 4.8 16.0 1.0
C A:LYS120 4.8 18.9 1.0
O A:LEU119 4.8 21.2 1.0
N A:PRO89 4.8 16.2 1.0
CG A:LEU119 4.9 27.3 1.0
N A:LYS120 4.9 15.5 1.0
NE A:ARG45 4.9 15.6 1.0
CA A:LEU119 5.0 21.7 1.0

Chlorine binding site 3 out of 4 in 5ka1

Go back to Chlorine Binding Sites List in 5ka1
Chlorine binding site 3 out of 4 in the Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed 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 Mutant in Complex with TCS401, Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:41.1
occ:1.00
 NH2 A:ARG254 3.1 18.0 1.0
O2 A:GOL309 3.2 42.6 1.0
O A:HOH519 3.2 38.8 1.0
NH1 A:ARG254 3.3 17.6 1.0
NE A:ARG24 3.3 37.3 1.0
NE2 A:GLN262 3.6 21.5 1.0
CZ A:ARG254 3.6 19.3 1.0
CA A:GLY259 3.7 16.9 1.0
OH A:TYR20 3.7 20.6 1.0
CD A:ARG24 3.8 30.9 1.0
CG A:ARG24 3.8 31.3 1.0
O1 A:GOL309 4.1 46.6 1.0
O A:GLY259 4.3 15.3 1.0
C A:GLY259 4.3 19.2 1.0
CZ A:ARG24 4.4 49.2 1.0
O A:ILE261 4.5 15.4 1.0
C2 A:GOL309 4.5 27.1 1.0
NH2 A:ARG24 4.6 43.6 1.0
O A:HOH404 4.6 51.2 1.0
CZ A:TYR20 4.6 21.2 1.0
N A:GLY259 4.6 14.0 1.0
CB A:ARG24 4.6 26.1 1.0
CD A:GLN262 4.7 19.7 1.0
NE A:ARG254 4.9 17.7 1.0
O A:HOH503 4.9 18.4 1.0
C1 A:GOL309 5.0 26.6 1.0

Chlorine binding site 4 out of 4 in 5ka1

Go back to Chlorine Binding Sites List in 5ka1
Chlorine binding site 4 out of 4 in the Protein Tyrosine Phosphatase 1B Delta Helix 7 Mutant in Complex with TCS401, Closed 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 Mutant in Complex with TCS401, Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:45.0
occ:1.00
 O3 A:GOL311 2.8 54.0 1.0
N A:ASP245 2.9 28.3 1.0
NH1 A:ARG238 3.0 40.7 1.0
O A:SER243 3.2 49.5 1.0
C3 A:GOL311 3.2 46.0 1.0
NH2 A:ARG238 3.4 35.1 1.0
CZ A:ARG238 3.6 38.9 1.0
CA A:VAL244 3.7 39.6 1.0
CB A:ASP245 3.7 26.2 1.0
CA A:ASP245 3.8 26.3 1.0
C A:VAL244 3.8 32.5 1.0
O A:ASP245 3.9 24.3 1.0
C A:SER243 4.1 43.3 1.0
C A:ASP245 4.2 29.6 1.0
CG2 A:VAL249 4.2 23.8 1.0
N A:VAL244 4.4 50.1 1.0
C2 A:GOL311 4.5 56.1 1.0
CB A:LYS248 4.5 22.1 1.0
C1 A:GOL311 4.6 48.7 1.0
CB A:VAL244 4.7 36.9 1.0
CG1 A:VAL244 4.7 35.0 1.0
NE A:ARG238 4.9 34.7 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 10:30:22 2024

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