Chlorine in PDB 5t19: Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide

Enzymatic activity of Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide

All present enzymatic activity of Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide:
3.1.3.48;

Protein crystallography data

The structure of Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide, PDB code: 5t19 was solved by A.R.Laciak, J.J.Tanner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.13 / 2.10
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.261, 88.261, 103.755, 90.00, 90.00, 120.00
R / Rfree (%) 15.1 / 19.2

Other elements in 5t19:

The structure of Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide (pdb code 5t19). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide, PDB code: 5t19:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5t19

Go back to Chlorine Binding Sites List in 5t19
Chlorine binding site 1 out of 3 in the Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:26.2
occ:1.00
 NH2 A:ARG45 3.1 24.4 1.0
N A:ALA122 3.4 21.5 1.0
NH1 A:ARG45 3.4 19.8 1.0
C A:CYS121 3.7 24.7 1.0
CD A:PRO89 3.7 22.7 1.0
CZ A:ARG45 3.7 21.1 1.0
CA A:ALA122 3.8 22.7 1.0
CB A:ALA122 4.0 17.8 1.0
O A:CYS121 4.0 24.7 1.0
O A:LEU119 4.1 25.2 1.0
CG A:PRO89 4.2 25.4 1.0
CA A:CYS121 4.2 24.4 1.0
N A:CYS121 4.2 21.7 1.0
O A:HOH591 4.3 39.5 1.0
O A:PRO87 4.3 20.0 1.0
CB A:LEU119 4.4 22.8 1.0
CA A:LEU88 4.4 19.7 1.0
CD2 A:LEU88 4.5 21.7 1.0
N A:PRO89 4.5 26.6 1.0
C A:LEU119 4.6 24.9 1.0
C A:LEU88 4.9 19.9 1.0
C A:LYS120 5.0 22.7 1.0

Chlorine binding site 2 out of 3 in 5t19

Go back to Chlorine Binding Sites List in 5t19
Chlorine binding site 2 out of 3 in the Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:34.9
occ:1.00
 N A:GLY117 3.1 33.7 1.0
O A:HOH609 3.5 37.4 1.0
N A:LYS116 3.5 33.1 1.0
CA A:GLY117 3.8 35.5 1.0
CA A:LYS116 3.9 36.0 1.0
C A:LYS116 4.0 35.1 1.0
CG A:MET114 4.0 31.9 1.0
C A:GLU115 4.2 28.0 1.0
SD A:MET114 4.3 43.7 1.0
CA A:GLU115 4.6 25.8 1.0
O A:MET114 4.7 31.8 1.0
N A:GLU115 4.8 27.6 1.0
C A:MET114 4.9 29.7 1.0
C A:GLY117 5.0 28.7 1.0

Chlorine binding site 3 out of 3 in 5t19

Go back to Chlorine Binding Sites List in 5t19
Chlorine binding site 3 out of 3 in the Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of PTP1B Complexed with N-(3'-(1,1-Dioxido-4-Oxo-1,2,5- Thiadiazolidin-2-Yl)-4'-Methyl-[1,1'-Biphenyl]-4-Yl)Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:35.1
occ:1.00
 O A:HOH571 3.0 28.1 1.0
N A:VAL113 3.1 23.7 1.0
O A:HOH640 3.4 37.0 1.0
CE1 A:HIS175 3.4 22.2 1.0
CA A:ARG112 3.6 22.8 1.0
CB A:ARG112 3.8 21.6 1.0
CB A:VAL113 3.8 28.9 1.0
C A:ARG112 3.9 27.2 1.0
CG2 A:VAL113 3.9 24.7 1.0
NE2 A:HIS175 4.0 18.8 1.0
CA A:VAL113 4.1 21.9 1.0
CG A:ARG112 4.1 24.4 1.0
O A:HOH650 4.3 37.6 1.0
O A:HOH543 4.5 42.2 1.0
CH2 A:TRP125 4.5 20.7 1.0
ND1 A:HIS175 4.6 22.6 1.0
CE A:MET109 4.7 15.8 1.0
O A:ASN111 4.9 20.9 1.0
CZ2 A:TRP125 4.9 21.8 1.0
N A:ARG112 5.0 22.7 1.0
N A:MET114 5.0 20.4 1.0

Reference:

P.Punthasee, A.R.Laciak, A.H.Cummings, K.V.Ruddraraju, S.M.Lewis, R.Hillebrand, H.Singh, J.J.Tanner, K.S.Gates. Covalent Allosteric Inactivation of Protein Tyrosine Phosphatase 1B (PTP1B) By An Inhibitor-Electrophile Conjugate. Biochemistry V. 56 2051 2017.
ISSN: ISSN 1520-4995
PubMed: 28345882
DOI: 10.1021/ACS.BIOCHEM.7B00151
Page generated: Sat Dec 12 12:27:29 2020

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