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Fluorine in PDB 1q6p: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6

Enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6:
3.1.3.48;

Protein crystallography data

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6, PDB code: 1q6p 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) 15.00 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 87.945, 88.045, 139.228, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1q6p:

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6 (pdb code 1q6p). 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 6, PDB code: 1q6p:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1q6p

Go back to Fluorine Binding Sites List in 1q6p
Fluorine binding site 1 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6


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 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:20.8
occ:1.00
 F53 A:213801 0.0 20.8 1.0
C52 A:213801 1.3 19.9 1.0
F54 A:213801 2.2 21.9 1.0
C14 A:213801 2.3 18.0 1.0
P55 A:213801 2.5 21.4 1.0
C13 A:213801 2.8 18.7 1.0
O57 A:213801 2.9 16.7 1.0
O56 A:213801 3.1 19.4 1.0
O A:HOH3035 3.1 22.6 1.0
C15 A:213801 3.5 17.0 1.0
CE2 A:PHE682 3.5 22.1 1.0
NH2 A:ARG721 3.6 15.1 1.0
CZ A:PHE682 3.6 21.7 1.0
N A:PHE682 3.7 26.3 1.0
O58 A:213801 3.8 19.0 1.0
CD2 A:PHE682 3.8 22.3 1.0
CE1 A:PHE682 4.0 21.9 1.0
CB A:ASP681 4.0 32.3 1.0
CA A:ASP681 4.1 28.9 1.0
CG A:PHE682 4.1 23.3 1.0
C12 A:213801 4.1 18.8 1.0
CD1 A:PHE682 4.2 22.9 1.0
CZ A:ARG721 4.3 18.4 1.0
NE A:ARG721 4.3 16.9 1.0
C A:ASP681 4.3 28.2 1.0
CA A:PHE682 4.6 25.8 1.0
OD1 A:ASP681 4.7 39.1 1.0
C10 A:213801 4.7 17.9 1.0
CG A:ASP681 4.9 37.5 1.0
CB A:PHE682 5.0 23.3 1.0

Fluorine binding site 2 out of 4 in 1q6p

Go back to Fluorine Binding Sites List in 1q6p
Fluorine binding site 2 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6


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 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:21.9
occ:1.00
 F54 A:213801 0.0 21.9 1.0
C52 A:213801 1.4 19.9 1.0
F53 A:213801 2.2 20.8 1.0
C14 A:213801 2.3 18.0 1.0
P55 A:213801 2.5 21.4 1.0
C15 A:213801 2.6 17.0 1.0
O A:HOH3035 2.7 22.6 1.0
O58 A:213801 2.9 19.0 1.0
O57 A:213801 2.9 16.7 1.0
CE1 A:PHE682 3.5 21.9 1.0
C13 A:213801 3.6 18.7 1.0
CG A:GLN762 3.7 19.3 1.0
CA A:GLY720 3.8 18.4 1.0
CZ A:PHE682 3.8 21.7 1.0
O56 A:213801 3.8 19.4 1.0
N A:GLY720 3.8 17.6 1.0
CD1 A:PHE682 3.9 22.9 1.0
CB A:GLN762 4.0 20.4 1.0
C10 A:213801 4.0 17.9 1.0
CE2 A:PHE682 4.4 22.1 1.0
CG A:PHE682 4.5 23.3 1.0
N A:PHE682 4.6 26.3 1.0
CG1 A:ILE719 4.7 17.0 1.0
C12 A:213801 4.7 18.8 1.0
CD2 A:PHE682 4.7 22.3 1.0
CD A:GLN762 4.8 22.0 1.0
N A:ARG721 4.8 19.6 1.0
C A:GLY720 4.8 19.9 1.0
C11 A:213801 4.9 17.7 1.0
CA A:PHE682 5.0 25.8 1.0

Fluorine binding site 3 out of 4 in 1q6p

Go back to Fluorine Binding Sites List in 1q6p
Fluorine binding site 3 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6


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 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1301

b:19.6
occ:1.00
 F53 B:2131301 0.0 19.6 1.0
C52 B:2131301 1.3 20.4 1.0
F54 B:2131301 2.2 20.9 1.0
C14 B:2131301 2.3 17.5 1.0
P55 B:2131301 2.5 14.9 1.0
O57 B:2131301 2.8 14.8 1.0
C13 B:2131301 2.8 17.2 1.0
O B:HOH3081 3.0 17.6 1.0
O56 B:2131301 3.0 17.8 1.0
C15 B:2131301 3.5 16.1 1.0
NH2 B:ARG1221 3.6 17.7 1.0
N B:PHE1182 3.6 22.7 1.0
O58 B:2131301 3.7 19.4 1.0
CE2 B:PHE1182 3.7 16.6 1.0
CD2 B:PHE1182 3.9 17.7 1.0
CZ B:PHE1182 3.9 16.7 1.0
CG B:PHE1182 4.1 18.5 1.0
CE1 B:PHE1182 4.1 15.7 1.0
CA B:ASP1181 4.1 26.9 1.0
C12 B:2131301 4.2 16.9 1.0
CD1 B:LEU1119 4.2 48.7 1.0
NE B:ARG1221 4.2 18.6 1.0
CD1 B:PHE1182 4.2 17.6 1.0
CZ B:ARG1221 4.2 20.9 1.0
CB B:ASP1181 4.3 29.4 1.0
C B:ASP1181 4.3 24.6 1.0
CA B:PHE1182 4.5 22.2 1.0
C10 B:2131301 4.7 17.0 1.0
CB B:PHE1182 4.9 19.7 1.0
OD1 B:ASP1181 4.9 37.0 1.0

Fluorine binding site 4 out of 4 in 1q6p

Go back to Fluorine Binding Sites List in 1q6p
Fluorine binding site 4 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 6


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 6 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1301

b:20.9
occ:1.00
 F54 B:2131301 0.0 20.9 1.0
C52 B:2131301 1.4 20.4 1.0
F53 B:2131301 2.2 19.6 1.0
C14 B:2131301 2.4 17.5 1.0
P55 B:2131301 2.5 14.9 1.0
C15 B:2131301 2.7 16.1 1.0
O B:HOH3081 2.8 17.6 1.0
O57 B:2131301 2.8 14.8 1.0
O58 B:2131301 2.9 19.4 1.0
CG B:GLN1262 3.5 21.4 1.0
CE1 B:PHE1182 3.6 15.7 1.0
CA B:GLY1220 3.6 18.6 1.0
C13 B:2131301 3.7 17.2 1.0
CB B:GLN1262 3.8 21.4 1.0
O56 B:2131301 3.8 17.8 1.0
N B:GLY1220 3.8 16.6 1.0
CD1 B:PHE1182 3.9 17.6 1.0
CZ B:PHE1182 4.0 16.7 1.0
C10 B:2131301 4.1 17.0 1.0
CG B:PHE1182 4.4 18.5 1.0
CE2 B:PHE1182 4.5 16.6 1.0
CG1 B:ILE1219 4.6 13.4 1.0
N B:PHE1182 4.6 22.7 1.0
CD2 B:PHE1182 4.7 17.7 1.0
C B:GLY1220 4.7 19.9 1.0
C12 B:2131301 4.7 16.9 1.0
N B:ARG1221 4.8 19.1 1.0
CD B:GLN1262 4.8 23.5 1.0
CA B:PHE1182 4.9 22.2 1.0
C11 B:2131301 4.9 16.7 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: Wed Jul 31 12:32:11 2024

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