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Chlorine in PDB 5k9w: Protein Tyrosine Phosphatase 1B (1-301) in Complex with TCS401, Closed State

Enzymatic activity of Protein Tyrosine Phosphatase 1B (1-301) in Complex with TCS401, Closed State

All present enzymatic activity of Protein Tyrosine Phosphatase 1B (1-301) in Complex with TCS401, Closed State:
3.1.3.48;

Protein crystallography data

The structure of Protein Tyrosine Phosphatase 1B (1-301) in Complex with TCS401, Closed State, PDB code: 5k9w 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) 35.97 / 2.01
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.555, 88.555, 103.867, 90.00, 90.00, 120.00
R / Rfree (%) 18.5 / 21.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Protein Tyrosine Phosphatase 1B (1-301) in Complex with TCS401, Closed State (pdb code 5k9w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Protein Tyrosine Phosphatase 1B (1-301) in Complex with TCS401, Closed State, PDB code: 5k9w:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5k9w

Go back to Chlorine Binding Sites List in 5k9w
Chlorine binding site 1 out of 5 in the Protein Tyrosine Phosphatase 1B (1-301) 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 (1-301) in Complex with TCS401, Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:37.0
occ:1.00
 NH1 A:ARG24 2.8 69.7 1.0
NH2 A:ARG254 3.2 19.4 1.0
NH1 A:ARG254 3.3 21.8 1.0
CD A:ARG24 3.4 39.3 1.0
O A:HOH604 3.5 32.8 1.0
NE2 A:GLN262 3.5 22.0 1.0
O A:HOH656 3.7 37.0 1.0
CZ A:ARG254 3.7 23.2 1.0
CA A:GLY259 3.7 21.7 1.0
CZ A:ARG24 3.8 64.8 1.0
OH A:TYR20 3.9 23.9 1.0
CG A:ARG24 4.0 36.5 1.0
NE A:ARG24 4.1 58.9 1.0
C A:GLY259 4.4 19.6 1.0
O A:GLY259 4.4 19.9 1.0
CB A:ARG24 4.6 31.2 1.0
N A:GLY259 4.6 19.9 1.0
O A:ILE261 4.7 19.0 1.0
CD A:GLN262 4.7 23.2 1.0
CZ A:TYR20 4.8 26.2 1.0
O A:HOH607 4.9 19.1 1.0
NE A:ARG254 5.0 22.1 1.0
NH2 A:ARG24 5.0 60.6 1.0

Chlorine binding site 2 out of 5 in 5k9w

Go back to Chlorine Binding Sites List in 5k9w
Chlorine binding site 2 out of 5 in the Protein Tyrosine Phosphatase 1B (1-301) 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 (1-301) in Complex with TCS401, Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:41.5
occ:1.00
 N A:LYS39 3.1 28.5 1.0
CG A:LYS39 3.4 30.4 1.0
N A:PRO38 3.5 30.9 1.0
CD A:PRO38 3.5 31.1 1.0
CB A:LYS39 3.6 29.6 1.0
CG A:PRO38 3.7 38.4 1.0
CB A:LEU37 3.8 27.7 1.0
CA A:LYS39 4.0 27.1 1.0
C A:PRO38 4.0 28.4 1.0
C A:LEU37 4.0 31.7 1.0
CB A:PRO38 4.1 34.4 1.0
CA A:PRO38 4.1 29.1 1.0
CD A:LYS39 4.2 29.8 1.0
CA A:LEU37 4.3 25.2 1.0
CD2 A:LEU37 4.5 28.1 1.0
CE A:LYS39 4.6 36.8 1.0
CG A:LEU37 4.6 25.3 1.0
O A:LEU37 4.8 24.1 1.0
CD1 A:LEU37 4.9 28.7 1.0

Chlorine binding site 3 out of 5 in 5k9w

Go back to Chlorine Binding Sites List in 5k9w
Chlorine binding site 3 out of 5 in the Protein Tyrosine Phosphatase 1B (1-301) 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 (1-301) in Complex with TCS401, Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:29.7
occ:1.00
 N A:VAL113 3.0 16.4 1.0
O A:HOH543 3.2 24.4 1.0
O A:HOH609 3.5 28.1 1.0
CE1 A:HIS175 3.5 26.4 1.0
CA A:ARG112 3.6 20.0 1.0
C A:ARG112 3.8 21.0 1.0
CB A:ARG112 3.8 25.8 1.0
CB A:VAL113 3.8 25.4 1.0
CG2 A:VAL113 3.9 21.8 1.0
CA A:VAL113 4.0 19.4 1.0
NE2 A:HIS175 4.1 18.8 1.0
O A:HOH587 4.2 34.0 1.0
CG A:ARG112 4.2 26.7 1.0
O A:HOH655 4.4 32.6 1.0
O A:HOH660 4.4 44.9 1.0
CH2 A:TRP125 4.4 21.0 1.0
ND1 A:HIS175 4.6 20.7 1.0
CE A:MET109 4.7 16.6 1.0
O A:ASN111 4.8 18.1 1.0
CZ2 A:TRP125 4.9 21.8 1.0
N A:ARG112 5.0 20.1 1.0

Chlorine binding site 4 out of 5 in 5k9w

Go back to Chlorine Binding Sites List in 5k9w
Chlorine binding site 4 out of 5 in the Protein Tyrosine Phosphatase 1B (1-301) 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 (1-301) in Complex with TCS401, Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:27.3
occ:1.00
 NH2 A:ARG45 2.9 20.2 1.0
N A:ALA122 3.4 16.8 1.0
NH1 A:ARG45 3.5 20.5 1.0
C A:CYS121 3.6 20.8 1.0
CD A:PRO89 3.7 20.8 1.0
CZ A:ARG45 3.7 19.5 1.0
CA A:ALA122 3.8 19.4 1.0
CB A:ALA122 4.0 18.0 1.0
O A:CYS121 4.0 19.0 1.0
O A:PRO87 4.1 18.3 1.0
CA A:CYS121 4.2 20.2 1.0
N A:CYS121 4.2 19.7 1.0
O A:LEU119 4.2 22.2 1.0
CG A:PRO89 4.2 24.7 1.0
CA A:LEU88 4.3 19.7 1.0
O A:HOH589 4.3 23.5 1.0
CD2 A:LEU88 4.4 20.2 1.0
N A:PRO89 4.5 21.4 1.0
CB A:LEU119 4.6 19.7 1.0
C A:LEU119 4.7 22.6 1.0
C A:LEU88 4.8 17.6 1.0
C A:LYS120 4.9 20.7 1.0
NE A:ARG45 5.0 19.1 1.0

Chlorine binding site 5 out of 5 in 5k9w

Go back to Chlorine Binding Sites List in 5k9w
Chlorine binding site 5 out of 5 in the Protein Tyrosine Phosphatase 1B (1-301) 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 5 of Protein Tyrosine Phosphatase 1B (1-301) in Complex with TCS401, Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:33.1
occ:1.00
 N A:GLY117 3.1 23.2 1.0
CA A:GLY117 3.7 28.2 1.0
N A:LYS116 3.7 25.5 1.0
CG A:MET114 4.0 34.7 1.0
C A:LYS116 4.1 25.8 1.0
C A:GLU115 4.1 23.4 1.0
CA A:LYS116 4.2 26.5 1.0
SD A:MET114 4.2 39.7 1.0
CA A:GLU115 4.4 22.6 1.0
O A:MET114 4.6 25.1 1.0
N A:GLU115 4.6 21.8 1.0
C A:MET114 4.7 20.2 1.0
C A:GLY117 4.8 26.5 1.0
O A:GLU115 4.9 23.5 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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