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Fluorine in PDB 1q6s: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9

Enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9:
3.1.3.48;

Protein crystallography data

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9, PDB code: 1q6s 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) 20.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 87.858, 87.761, 138.118, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1q6s:

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9 (pdb code 1q6s). 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 9, PDB code: 1q6s:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1q6s

Go back to Fluorine Binding Sites List in 1q6s
Fluorine binding site 1 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9


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

b:17.1
occ:1.00
 F53 A:214801 0.0 17.1 1.0
C52 A:214801 1.4 16.7 1.0
F54 A:214801 2.2 18.0 1.0
C14 A:214801 2.3 15.2 1.0
P55 A:214801 2.6 18.2 1.0
C13 A:214801 2.8 15.4 1.0
O58 A:214801 3.0 13.2 1.0
O57 A:214801 3.1 14.6 1.0
O A:HOH3027 3.1 19.4 1.0
CB A:ASP681 3.4 25.5 1.0
CE2 A:PHE682 3.5 19.7 1.0
C15 A:214801 3.6 13.1 1.0
NH2 A:ARG721 3.6 15.1 1.0
N A:PHE682 3.6 21.4 1.0
CD2 A:PHE682 3.6 19.4 1.0
CA A:ASP681 3.7 23.1 1.0
O56 A:214801 3.9 13.8 1.0
CZ A:PHE682 4.0 18.8 1.0
C A:ASP681 4.1 22.7 1.0
C12 A:214801 4.2 14.1 1.0
CZ A:ARG721 4.2 15.3 1.0
CG A:PHE682 4.2 20.6 1.0
NE A:ARG721 4.2 13.1 1.0
CE1 A:PHE682 4.5 19.7 1.0
CA A:PHE682 4.6 21.8 1.0
CD1 A:PHE682 4.6 19.1 1.0
C10 A:214801 4.7 12.4 1.0
CG A:ASP681 4.8 29.4 1.0
CB A:PHE682 4.9 20.6 1.0

Fluorine binding site 2 out of 4 in 1q6s

Go back to Fluorine Binding Sites List in 1q6s
Fluorine binding site 2 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9


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

b:18.0
occ:1.00
 F54 A:214801 0.0 18.0 1.0
C52 A:214801 1.4 16.7 1.0
F53 A:214801 2.2 17.1 1.0
C14 A:214801 2.3 15.2 1.0
O A:HOH3027 2.5 19.4 1.0
P55 A:214801 2.6 18.2 1.0
C15 A:214801 2.7 13.1 1.0
O58 A:214801 3.0 13.2 1.0
O56 A:214801 3.2 13.8 1.0
CG A:GLN762 3.3 16.3 1.0
C13 A:214801 3.6 15.4 1.0
CB A:GLN762 3.6 15.8 1.0
CZ A:PHE682 3.7 18.8 1.0
CA A:GLY720 3.7 13.8 1.0
CE1 A:PHE682 3.7 19.7 1.0
O57 A:214801 3.9 14.6 1.0
CE2 A:PHE682 4.0 19.7 1.0
CD1 A:PHE682 4.0 19.1 1.0
N A:GLY720 4.0 14.0 1.0
C10 A:214801 4.0 12.4 1.0
CD2 A:PHE682 4.2 19.4 1.0
CG A:PHE682 4.2 20.6 1.0
N A:PHE682 4.2 21.4 1.0
CD A:GLN762 4.5 17.9 1.0
CA A:PHE682 4.7 21.8 1.0
C12 A:214801 4.7 14.1 1.0
C A:GLY720 4.7 14.9 1.0
N A:ARG721 4.7 13.6 1.0
OE1 A:GLN762 4.8 17.7 1.0
C11 A:214801 4.9 14.1 1.0
CG1 A:ILE719 4.9 13.0 1.0

Fluorine binding site 3 out of 4 in 1q6s

Go back to Fluorine Binding Sites List in 1q6s
Fluorine binding site 3 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9


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

b:12.4
occ:1.00
 F53 B:2141301 0.0 12.4 1.0
C52 B:2141301 1.3 14.4 1.0
F54 B:2141301 2.2 13.6 1.0
C14 B:2141301 2.4 13.0 1.0
P55 B:2141301 2.6 13.2 1.0
C13 B:2141301 2.8 12.8 1.0
O58 B:2141301 3.0 12.9 1.0
O57 B:2141301 3.0 12.8 1.0
O B:HOH3058 3.1 14.6 1.0
NH2 B:ARG1221 3.5 9.8 1.0
CE2 B:PHE1182 3.6 18.1 1.0
C15 B:2141301 3.6 12.3 1.0
N B:PHE1182 3.6 18.3 1.0
CZ B:PHE1182 3.7 18.2 1.0
CD2 B:PHE1182 3.7 17.6 1.0
O56 B:2141301 3.9 15.4 1.0
CE1 B:PHE1182 3.9 17.6 1.0
CG B:PHE1182 4.0 17.9 1.0
CA B:ASP1181 4.0 20.7 1.0
CB B:ASP1181 4.0 22.5 1.0
CD1 B:PHE1182 4.1 17.6 1.0
CD1 B:LEU1119 4.1 47.3 1.0
C12 B:2141301 4.2 10.9 1.0
CZ B:ARG1221 4.2 10.9 1.0
NE B:ARG1221 4.2 10.8 1.0
C B:ASP1181 4.2 19.2 1.0
CA B:PHE1182 4.6 17.4 1.0
OD1 B:ASP1181 4.6 28.3 1.0
CG B:ASP1181 4.7 27.2 1.0
C10 B:2141301 4.7 12.2 1.0
CB B:PHE1182 4.8 18.0 1.0

Fluorine binding site 4 out of 4 in 1q6s

Go back to Fluorine Binding Sites List in 1q6s
Fluorine binding site 4 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 9


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

b:13.6
occ:1.00
 F54 B:2141301 0.0 13.6 1.0
C52 B:2141301 1.4 14.4 1.0
F53 B:2141301 2.2 12.4 1.0
C14 B:2141301 2.3 13.0 1.0
P55 B:2141301 2.6 13.2 1.0
O B:HOH3058 2.6 14.6 1.0
C15 B:2141301 2.7 12.3 1.0
O58 B:2141301 3.0 12.9 1.0
O56 B:2141301 3.1 15.4 1.0
CE1 B:PHE1182 3.3 17.6 1.0
CG B:GLN1262 3.3 12.0 1.0
CA B:GLY1220 3.5 11.3 1.0
CD1 B:PHE1182 3.5 17.6 1.0
CB B:GLN1262 3.5 12.7 1.0
C13 B:2141301 3.6 12.8 1.0
CZ B:PHE1182 3.7 18.2 1.0
O57 B:2141301 3.8 12.8 1.0
N B:GLY1220 3.9 11.6 1.0
C10 B:2141301 4.1 12.2 1.0
CG B:PHE1182 4.2 17.9 1.0
CE2 B:PHE1182 4.3 18.1 1.0
N B:PHE1182 4.4 18.3 1.0
CD B:GLN1262 4.5 14.7 1.0
CD2 B:PHE1182 4.5 17.6 1.0
C B:GLY1220 4.6 11.9 1.0
OE1 B:GLN1262 4.7 13.7 1.0
N B:ARG1221 4.7 13.2 1.0
C12 B:2141301 4.7 10.9 1.0
CA B:PHE1182 4.7 17.4 1.0
CG1 B:ILE1219 4.7 12.1 1.0
C11 B:2141301 4.9 13.1 1.0
NE2 B:GLN1266 5.0 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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