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Fluorine in PDB 4y14: Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)

Enzymatic activity of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)

All present enzymatic activity of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633):
3.1.3.48;

Protein crystallography data

The structure of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633), PDB code: 4y14 was solved by M.S.Choy, C.Connors, R.Page, W.Peti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.35 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.167, 71.748, 88.010, 90.00, 94.30, 90.00
R / Rfree (%) 16.6 / 20.6

Other elements in 4y14:

The structure of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) also contains other interesting chemical elements:

Bromine (Br) 2 atoms
Chlorine (Cl) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) (pdb code 4y14). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633), PDB code: 4y14:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4y14

Go back to Fluorine Binding Sites List in 4y14
Fluorine binding site 1 out of 4 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:18.8
occ:1.00
 F12 A:C0A407 0.0 18.8 1.0
C11 A:C0A407 1.3 22.3 1.0
F13 A:C0A407 2.2 19.3 1.0
C10 A:C0A407 2.4 18.1 1.0
P14 A:C0A407 2.6 18.2 1.0
C18 A:C0A407 2.9 22.8 1.0
BR1 A:C0A407 2.9 36.5 1.0
O17 A:C0A407 3.0 14.6 1.0
O15 A:C0A407 3.1 19.8 1.0
O A:HOH559 3.1 15.1 1.0
C09 A:C0A407 3.5 15.4 1.0
N A:PHE182 3.6 15.5 1.0
CE2 A:PHE182 3.6 22.2 1.0
NH2 A:ARG221 3.7 15.3 1.0
CB A:ASP181 3.7 24.4 1.0
CZ A:PHE182 3.7 24.2 1.0
CD2 A:PHE182 3.8 19.3 1.0
O16 A:C0A407 3.8 15.5 1.0
CA A:ASP181 3.9 20.0 1.0
OD2 A:ASP181 4.0 64.4 1.0
CE1 A:PHE182 4.0 17.5 1.0
CG A:PHE182 4.0 14.6 1.0
CD1 A:PHE182 4.1 20.8 1.0
CG A:ASP181 4.1 44.9 1.0
C A:ASP181 4.2 20.6 1.0
C20 A:C0A407 4.2 16.0 1.0
NE A:ARG221 4.3 15.2 1.0
CZ A:ARG221 4.3 17.9 1.0
CA A:PHE182 4.5 21.7 1.0
C08 A:C0A407 4.7 18.2 1.0
CB A:PHE182 4.9 18.7 1.0
C07 A:C0A407 5.0 17.3 1.0

Fluorine binding site 2 out of 4 in 4y14

Go back to Fluorine Binding Sites List in 4y14
Fluorine binding site 2 out of 4 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:19.3
occ:1.00
 F13 A:C0A407 0.0 19.3 1.0
C11 A:C0A407 1.3 22.3 1.0
F12 A:C0A407 2.2 18.8 1.0
C10 A:C0A407 2.3 18.1 1.0
P14 A:C0A407 2.6 18.2 1.0
C09 A:C0A407 2.6 15.4 1.0
O A:HOH559 2.8 15.1 1.0
O16 A:C0A407 3.0 15.5 1.0
O17 A:C0A407 3.0 14.6 1.0
CE1 A:PHE182 3.3 17.5 1.0
CG A:GLN262 3.3 14.2 1.0
C18 A:C0A407 3.6 22.8 1.0
CD1 A:PHE182 3.6 20.8 1.0
CB A:GLN262 3.7 13.4 1.0
CZ A:PHE182 3.7 24.2 1.0
CA A:GLY220 3.7 13.3 1.0
O15 A:C0A407 3.8 19.8 1.0
N A:GLY220 3.9 15.6 1.0
C08 A:C0A407 4.0 18.2 1.0
CG A:PHE182 4.3 14.6 1.0
CE2 A:PHE182 4.3 22.2 1.0
CD A:GLN262 4.3 20.2 1.0
OE1 A:GLN262 4.4 22.0 1.0
N A:PHE182 4.5 15.5 1.0
CD2 A:PHE182 4.5 19.3 1.0
BR1 A:C0A407 4.6 36.5 1.0
CG1 A:ILE219 4.6 14.1 1.0
C20 A:C0A407 4.7 16.0 1.0
C A:GLY220 4.8 15.0 1.0
N A:ARG221 4.8 11.8 1.0
C07 A:C0A407 4.8 17.3 1.0
CA A:PHE182 4.8 21.7 1.0

Fluorine binding site 3 out of 4 in 4y14

Go back to Fluorine Binding Sites List in 4y14
Fluorine binding site 3 out of 4 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:19.6
occ:1.00
 F12 B:C0A404 0.0 19.6 1.0
C11 B:C0A404 1.3 19.4 1.0
F13 B:C0A404 2.2 21.1 1.0
C10 B:C0A404 2.4 18.2 1.0
P14 B:C0A404 2.6 19.1 1.0
C18 B:C0A404 2.9 28.3 1.0
BR1 B:C0A404 2.9 37.1 1.0
O15 B:C0A404 3.0 16.3 1.0
CB B:ASP181 3.2 29.3 1.0
O17 B:C0A404 3.2 20.0 1.0
O B:HOH584 3.2 17.1 1.0
C09 B:C0A404 3.5 14.6 1.0
CE2 B:PHE182 3.6 23.0 1.0
N B:PHE182 3.6 20.5 1.0
CD2 B:PHE182 3.7 24.7 1.0
CZ B:PHE182 3.7 28.6 1.0
CA B:ASP181 3.7 27.2 1.0
O16 B:C0A404 3.8 18.4 1.0
NH2 B:ARG221 3.9 16.3 1.0
CE1 B:PHE182 4.0 22.9 1.0
CG B:PHE182 4.0 25.9 1.0
C B:ASP181 4.1 25.9 1.0
CD1 B:PHE182 4.1 24.8 1.0
C20 B:C0A404 4.2 21.6 1.0
NE B:ARG221 4.3 15.2 1.0
CG B:ASP181 4.4 43.9 1.0
CZ B:ARG221 4.4 24.7 1.0
CA B:PHE182 4.6 22.1 1.0
C08 B:C0A404 4.7 16.8 1.0
OD2 B:ASP181 4.8 44.7 1.0
CB B:PHE182 4.9 17.9 1.0

Fluorine binding site 4 out of 4 in 4y14

Go back to Fluorine Binding Sites List in 4y14
Fluorine binding site 4 out of 4 in the Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Protein Tyrosine Phosphatase 1B Complexed with Inhibitor (PTP1B:CPT157633) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:21.1
occ:1.00
 F13 B:C0A404 0.0 21.1 1.0
C11 B:C0A404 1.3 19.4 1.0
F12 B:C0A404 2.2 19.6 1.0
C10 B:C0A404 2.3 18.2 1.0
P14 B:C0A404 2.5 19.1 1.0
C09 B:C0A404 2.6 14.6 1.0
O16 B:C0A404 2.9 18.4 1.0
O B:HOH584 3.0 17.1 1.0
O15 B:C0A404 3.0 16.3 1.0
CG B:GLN262 3.3 18.0 1.0
CE1 B:PHE182 3.5 22.9 1.0
C18 B:C0A404 3.6 28.3 1.0
CA B:GLY220 3.6 18.1 1.0
CB B:GLN262 3.7 20.2 1.0
CZ B:PHE182 3.8 28.6 1.0
CD1 B:PHE182 3.8 24.8 1.0
N B:GLY220 3.8 16.6 1.0
O17 B:C0A404 3.8 20.0 1.0
C08 B:C0A404 4.0 16.8 1.0
CD B:GLN262 4.3 19.7 1.0
OE1 B:GLN262 4.3 23.4 1.0
CE2 B:PHE182 4.3 23.0 1.0
CG B:PHE182 4.4 25.9 1.0
CG1 B:ILE219 4.6 15.5 1.0
N B:PHE182 4.6 20.5 1.0
BR1 B:C0A404 4.6 37.1 1.0
CD2 B:PHE182 4.6 24.7 1.0
C20 B:C0A404 4.7 21.6 1.0
C B:GLY220 4.7 19.5 1.0
N B:ARG221 4.8 16.1 1.0
C07 B:C0A404 4.8 20.8 1.0
CA B:PHE182 5.0 22.1 1.0

Reference:

N.Krishnan, K.Krishnan, C.R.Connors, M.S.Choy, R.Page, W.Peti, L.Van Aelst, S.D.Shea, N.K.Tonks. PTP1B Inhibition Suggests A Therapeutic Strategy For Rett Syndrome. J.Clin.Invest. V. 125 3163 2015.
ISSN: ISSN 0021-9738
PubMed: 26214522
DOI: 10.1172/JCI80323
Page generated: Sun Dec 13 12:15:35 2020

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