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Chlorine in PDB 4bjo: Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State

Enzymatic activity of Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State

All present enzymatic activity of Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State:
3.1.3.48;

Protein crystallography data

The structure of Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State, PDB code: 4bjo was solved by P.W.Kenny, J.Newman, T.S.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.60 / 2.06
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.620, 66.765, 68.771, 90.00, 95.01, 90.00
R / Rfree (%) 21.529 / 23.932

Other elements in 4bjo:

The structure of Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State (pdb code 4bjo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State, PDB code: 4bjo:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4bjo

Go back to Chlorine Binding Sites List in 4bjo
Chlorine binding site 1 out of 4 in the Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1281

b:58.9
occ:1.00
 N A:ALA77 3.5 47.2 1.0
N A:GLU76 3.6 44.8 1.0
CB A:MET74 3.7 41.6 1.0
CB A:GLU76 3.7 50.6 1.0
N A:GLU75 3.8 49.0 1.0
CE A:MET74 3.8 40.1 1.0
C A:MET74 3.9 49.7 1.0
CA A:MET74 4.0 41.5 1.0
CA A:GLU76 4.0 47.5 1.0
CB A:ALA77 4.1 42.7 1.0
CD2 A:LEU234 4.1 48.2 1.0
C A:GLU76 4.3 50.4 1.0
CD1 A:LEU234 4.3 47.0 1.0
CA A:ALA77 4.4 43.5 1.0
O A:MET74 4.4 45.2 1.0
C A:GLU75 4.5 43.2 1.0
CG2 A:THR230 4.6 42.8 1.0
CG A:MET74 4.7 38.3 1.0
CA A:GLU75 4.7 51.8 1.0
CG A:LEU234 4.7 44.1 1.0
SD A:MET74 4.8 41.9 1.0
O A:HOH2024 4.8 37.7 1.0
OE1 A:GLU76 4.8 62.1 1.0

Chlorine binding site 2 out of 4 in 4bjo

Go back to Chlorine Binding Sites List in 4bjo
Chlorine binding site 2 out of 4 in the Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1282

b:70.0
occ:1.00
 NH2 A:ARG45 3.4 31.0 1.0
NH1 A:ARG45 3.5 37.5 1.0
CD A:PRO89 3.6 39.9 1.0
CZ A:ARG45 3.9 34.3 1.0
CD1 A:LEU119 4.1 57.5 1.0
CG A:PRO89 4.2 40.0 1.0
N A:ALA122 4.2 29.9 1.0
CB A:LEU119 4.3 48.4 1.0
C A:CYS121 4.3 37.3 1.0
CA A:ALA122 4.5 34.1 1.0
O A:CYS121 4.5 36.3 1.0
CD2 A:LEU88 4.5 38.1 1.0
N A:CYS121 4.6 34.4 1.0
CB A:ALA122 4.7 33.5 1.0
CG A:LEU119 4.8 58.3 1.0
O A:PRO87 4.8 30.2 1.0
CA A:CYS121 4.8 31.8 1.0
CA A:LEU88 4.8 37.4 1.0
N A:PRO89 4.8 40.4 1.0

Chlorine binding site 3 out of 4 in 4bjo

Go back to Chlorine Binding Sites List in 4bjo
Chlorine binding site 3 out of 4 in the Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1280

b:60.7
occ:1.00
 NH2 B:ARG45 3.4 45.7 1.0
NH1 B:ARG45 3.5 47.9 1.0
CD B:PRO89 3.8 38.0 1.0
CZ B:ARG45 3.9 44.0 1.0
CD1 B:LEU119 4.0 65.0 1.0
CB B:LEU119 4.0 64.0 1.0
N B:ALA122 4.2 40.6 1.0
C B:CYS121 4.3 41.9 1.0
CG B:PRO89 4.3 41.5 1.0
N B:CYS121 4.5 44.3 1.0
O B:CYS121 4.5 40.8 1.0
CA B:ALA122 4.5 37.3 1.0
CG B:LEU119 4.6 62.2 1.0
CD2 B:LEU88 4.7 35.0 1.0
CA B:CYS121 4.7 42.5 1.0
CB B:ALA122 4.8 36.8 1.0
C B:LEU119 4.9 61.1 1.0
O B:LEU119 4.9 61.7 1.0
O B:PRO87 4.9 34.3 1.0
CA B:LEU88 5.0 32.9 1.0

Chlorine binding site 4 out of 4 in 4bjo

Go back to Chlorine Binding Sites List in 4bjo
Chlorine binding site 4 out of 4 in the Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Nitrate in the Active Site of PTP1B Is A Putative Mimetic of the Transition State within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1281

b:59.7
occ:1.00
 N B:GLU76 3.4 41.7 1.0
N B:ALA77 3.4 46.2 1.0
CB B:GLU76 3.6 46.7 1.0
N B:GLU75 3.7 41.7 0.5
N B:GLU75 3.8 42.5 0.5
CB B:MET74 3.8 41.4 1.0
C B:MET74 3.9 42.6 1.0
CA B:GLU76 3.9 44.5 1.0
CE B:MET74 3.9 35.2 1.0
CA B:MET74 4.1 36.2 1.0
CB B:ALA77 4.1 40.0 1.0
C B:GLU76 4.2 50.6 1.0
CD2 B:LEU234 4.2 48.9 1.0
C B:GLU75 4.3 41.3 0.5
C B:GLU75 4.3 40.7 0.5
O B:MET74 4.4 38.7 1.0
CA B:ALA77 4.4 42.1 1.0
CD1 B:LEU234 4.4 45.9 1.0
CA B:GLU75 4.5 43.3 0.5
CA B:GLU75 4.6 44.5 0.5
O B:HOH2033 4.6 43.7 1.0
CG2 B:THR230 4.7 36.3 1.0
CG B:MET74 4.8 37.3 1.0
CG B:LEU234 4.8 50.7 1.0
OE1 B:GLU76 4.9 51.1 1.0
SD B:MET74 4.9 40.4 1.0
CG B:GLU76 5.0 49.3 1.0

Reference:

P.W.Kenny, J.Newman, T.S.Peat. Nitrate in the Active Site of Protein Tyrosine Phosphatase 1B Is A Putative Mimetic of the Transition State. Acta Crystallogr.,Sect.D V. 70 565 2014.
ISSN: ISSN 0907-4449
PubMed: 24531490
DOI: 10.1107/S1399004713031052
Page generated: Sun Jul 21 10:10:00 2024

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