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Fluorine in PDB 1q6t: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11

Enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11:
3.1.3.48;

Protein crystallography data

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11, PDB code: 1q6t was solved by G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 12.00 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 88.029, 87.828, 138.926, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1q6t:

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 (pdb code 1q6t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11, PDB code: 1q6t:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1q6t

Go back to Fluorine Binding Sites List in 1q6t
Fluorine binding site 1 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:26.4
occ:1.00
 F53 A:600801 0.0 26.4 1.0
C52 A:600801 1.4 26.4 1.0
F54 A:600801 2.2 27.9 1.0
C14 A:600801 2.3 24.6 1.0
P55 A:600801 2.6 22.2 1.0
C13 A:600801 2.8 24.5 1.0
O58 A:600801 3.0 24.7 1.0
O57 A:600801 3.0 25.5 1.0
O A:HOH25 3.1 26.7 1.0
CB A:ASP681 3.4 39.6 1.0
CE2 A:PHE682 3.6 28.9 1.0
NH2 A:ARG721 3.6 24.4 1.0
C15 A:600801 3.6 23.8 1.0
CZ A:PHE682 3.7 27.1 1.0
N A:PHE682 3.8 34.0 1.0
CD2 A:PHE682 3.8 28.2 1.0
CA A:ASP681 3.8 36.8 1.0
O56 A:600801 3.9 25.5 1.0
CE1 A:PHE682 4.1 28.0 1.0
C12 A:600801 4.2 24.1 1.0
CG A:PHE682 4.2 28.6 1.0
C A:ASP681 4.2 35.9 1.0
CZ A:ARG721 4.2 26.6 1.0
NE A:ARG721 4.3 26.3 1.0
CD1 A:PHE682 4.3 27.8 1.0
CG A:ASP681 4.6 43.3 1.0
CA A:PHE682 4.7 32.2 1.0
C10 A:600801 4.7 23.8 1.0
OD2 A:ASP681 4.8 46.0 1.0

Fluorine binding site 2 out of 4 in 1q6t

Go back to Fluorine Binding Sites List in 1q6t
Fluorine binding site 2 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:27.9
occ:1.00
 F54 A:600801 0.0 27.9 1.0
C52 A:600801 1.3 26.4 1.0
F53 A:600801 2.2 26.4 1.0
C14 A:600801 2.3 24.6 1.0
P55 A:600801 2.6 22.2 1.0
O A:HOH25 2.6 26.7 1.0
C15 A:600801 2.7 23.8 1.0
O58 A:600801 3.0 24.7 1.0
O56 A:600801 3.1 25.5 1.0
CE1 A:PHE682 3.4 28.0 1.0
CG A:GLN762 3.6 27.7 1.0
C13 A:600801 3.6 24.5 1.0
CZ A:PHE682 3.7 27.1 1.0
CD1 A:PHE682 3.7 27.8 1.0
CA A:GLY720 3.8 24.3 1.0
CB A:GLN762 3.8 27.2 1.0
O57 A:600801 3.8 25.5 1.0
N A:GLY720 3.9 24.0 1.0
C10 A:600801 4.1 23.8 1.0
CE2 A:PHE682 4.3 28.9 1.0
CG A:PHE682 4.3 28.6 1.0
N A:PHE682 4.5 34.0 1.0
CD2 A:PHE682 4.5 28.2 1.0
CD A:GLN762 4.6 28.2 1.0
CG1 A:ILE719 4.7 21.8 1.0
C12 A:600801 4.7 24.1 1.0
OE1 A:GLN762 4.8 28.8 1.0
N A:ARG721 4.8 25.6 1.0
CA A:PHE682 4.8 32.2 1.0
C A:GLY720 4.8 25.6 1.0
C11 A:600801 4.9 23.6 1.0

Fluorine binding site 3 out of 4 in 1q6t

Go back to Fluorine Binding Sites List in 1q6t
Fluorine binding site 3 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1301

b:23.2
occ:1.00
 F53 B:6001301 0.0 23.2 1.0
C52 B:6001301 1.4 23.6 1.0
F54 B:6001301 2.2 22.5 1.0
C14 B:6001301 2.3 20.2 1.0
P55 B:6001301 2.6 23.2 1.0
C13 B:6001301 2.8 20.5 1.0
O58 B:6001301 3.0 23.5 1.0
O57 B:6001301 3.0 22.1 1.0
O B:HOH79 3.1 26.9 1.0
N B:PHE1182 3.5 28.9 1.0
NH2 B:ARG1221 3.5 21.6 1.0
C15 B:6001301 3.6 19.4 1.0
CE2 B:PHE1182 3.6 24.4 1.0
CD2 B:PHE1182 3.7 24.3 1.0
CZ B:PHE1182 3.8 21.8 1.0
O56 B:6001301 3.9 23.4 1.0
CG B:PHE1182 3.9 25.3 1.0
CA B:ASP1181 4.0 33.1 1.0
CE1 B:PHE1182 4.0 22.4 1.0
CD1 B:PHE1182 4.1 23.7 1.0
CB B:ASP1181 4.1 34.7 1.0
C B:ASP1181 4.2 31.6 1.0
CZ B:ARG1221 4.2 23.9 1.0
C12 B:6001301 4.2 21.2 1.0
NE B:ARG1221 4.2 23.9 1.0
CA B:PHE1182 4.3 28.7 1.0
CD1 B:LEU1119 4.6 54.3 1.0
OD1 B:ASP1181 4.7 39.0 1.0
CB B:PHE1182 4.7 26.1 1.0
C10 B:6001301 4.7 21.1 1.0
CG B:ASP1181 4.9 38.3 1.0

Fluorine binding site 4 out of 4 in 1q6t

Go back to Fluorine Binding Sites List in 1q6t
Fluorine binding site 4 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 11 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1301

b:22.5
occ:1.00
 F54 B:6001301 0.0 22.5 1.0
C52 B:6001301 1.4 23.6 1.0
F53 B:6001301 2.2 23.2 1.0
C14 B:6001301 2.4 20.2 1.0
P55 B:6001301 2.6 23.2 1.0
O B:HOH79 2.7 26.9 1.0
C15 B:6001301 2.8 19.4 1.0
O58 B:6001301 3.0 23.5 1.0
O56 B:6001301 3.1 23.4 1.0
CE1 B:PHE1182 3.3 22.4 1.0
CG B:GLN1262 3.4 26.6 1.0
CD1 B:PHE1182 3.5 23.7 1.0
C13 B:6001301 3.6 20.5 1.0
CB B:GLN1262 3.7 25.8 1.0
CZ B:PHE1182 3.7 21.8 1.0
CA B:GLY1220 3.7 22.3 1.0
O57 B:6001301 3.8 22.1 1.0
N B:GLY1220 4.0 23.5 1.0
CG B:PHE1182 4.0 25.3 1.0
C10 B:6001301 4.1 21.1 1.0
CE2 B:PHE1182 4.3 24.4 1.0
N B:PHE1182 4.3 28.9 1.0
CD2 B:PHE1182 4.4 24.3 1.0
CA B:PHE1182 4.5 28.7 1.0
CD B:GLN1262 4.6 25.5 1.0
OE1 B:GLN1262 4.7 27.9 1.0
N B:ARG1221 4.8 24.3 1.0
C B:GLY1220 4.8 23.5 1.0
C12 B:6001301 4.8 21.2 1.0
CG1 B:ILE1219 4.8 19.3 1.0
CB B:PHE1182 4.9 26.1 1.0
C11 B:6001301 5.0 21.9 1.0

Reference:

G.Scapin, S.B.Patel, J.W.Becker, Q.Wang, C.Desponts, D.Waddleton, K.Skorey, W.Cromlish, C.Bayly, M.Therien, J.Y.Gauthier, C.S.Li, C.K.Lau, C.Ramachandran, B.P.Kennedy, E.Asante-Appiah. The Structural Basis For the Selectivity of Benzotriazole Inhibitors of PTP1B Biochemistry V. 42 11451 2003.
ISSN: ISSN 0006-2960
PubMed: 14516196
DOI: 10.1021/BI035098J
Page generated: Sun Dec 13 11:32:09 2020

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