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Fluorine in PDB 1q6n: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4

Enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4:
3.1.3.48;

Protein crystallography data

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4, PDB code: 1q6n 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) 25.00 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.878, 88.409, 139.224, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1q6n:

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4 (pdb code 1q6n). 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 4, PDB code: 1q6n:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1q6n

Go back to Fluorine Binding Sites List in 1q6n
Fluorine binding site 1 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


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

b:23.6
occ:1.00
 F38 A:P90801 0.0 23.6 1.0
C37 A:P90801 1.4 21.6 1.0
F39 A:P90801 2.3 21.3 1.0
C36 A:P90801 2.3 21.2 1.0
P40 A:P90801 2.7 22.1 1.0
C5B A:P90801 2.7 20.6 1.0
O43 A:P90801 3.1 21.3 1.0
O42 A:P90801 3.2 20.9 1.0
O A:HOH2001 3.2 30.6 1.0
NH2 A:ARG721 3.5 20.4 1.0
CZ A:PHE682 3.5 17.9 1.0
CE2 A:PHE682 3.6 18.5 1.0
C5A A:P90801 3.6 21.3 1.0
CE1 A:PHE682 3.8 19.6 1.0
N A:PHE682 3.8 26.7 1.0
CD2 A:PHE682 3.9 20.5 1.0
O41 A:P90801 3.9 23.7 1.0
CD1 A:PHE682 4.1 20.9 1.0
CG A:PHE682 4.1 21.6 1.0
C4B A:P90801 4.1 19.9 1.0
CD2 A:LEU619 4.2 63.2 1.0
CA A:ASP681 4.2 29.6 1.0
CZ A:ARG721 4.3 20.6 1.0
CB A:ASP681 4.3 32.1 1.0
NE A:ARG721 4.4 18.1 1.0
C A:ASP681 4.4 28.2 1.0
CA A:PHE682 4.7 25.4 1.0
C4A A:P90801 4.7 20.0 1.0
OD1 A:ASP681 4.9 39.3 1.0
C33 A:P90801 4.9 21.3 1.0
CB A:SER716 5.0 21.7 1.0
CG A:ASP681 5.0 37.1 1.0
CB A:PHE682 5.0 23.0 1.0

Fluorine binding site 2 out of 4 in 1q6n

Go back to Fluorine Binding Sites List in 1q6n
Fluorine binding site 2 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


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

b:21.3
occ:1.00
 F39 A:P90801 0.0 21.3 1.0
C37 A:P90801 1.4 21.6 1.0
F38 A:P90801 2.3 23.6 1.0
C36 A:P90801 2.4 21.2 1.0
P40 A:P90801 2.6 22.1 1.0
O A:HOH2001 2.7 30.6 1.0
C5A A:P90801 2.7 21.3 1.0
O43 A:P90801 3.0 21.3 1.0
O41 A:P90801 3.1 23.7 1.0
CE1 A:PHE682 3.2 19.6 1.0
CG A:GLN762 3.5 21.0 1.0
CD1 A:PHE682 3.5 20.9 1.0
C5B A:P90801 3.6 20.6 1.0
CZ A:PHE682 3.7 17.9 1.0
CB A:GLN762 3.7 21.3 1.0
CA A:GLY720 3.8 19.2 1.0
O42 A:P90801 3.9 20.9 1.0
N A:GLY720 3.9 19.0 1.0
C4A A:P90801 4.1 20.0 1.0
CG A:PHE682 4.3 21.6 1.0
CE2 A:PHE682 4.4 18.5 1.0
N A:PHE682 4.5 26.7 1.0
CD A:GLN762 4.6 22.3 1.0
OE1 A:GLN762 4.6 20.6 1.0
CD2 A:PHE682 4.6 20.5 1.0
CG1 A:ILE719 4.7 17.0 1.0
C4B A:P90801 4.8 19.9 1.0
CA A:PHE682 4.8 25.4 1.0
N A:ARG721 4.9 18.5 1.0
C A:GLY720 4.9 18.8 1.0
C33 A:P90801 5.0 21.3 1.0

Fluorine binding site 3 out of 4 in 1q6n

Go back to Fluorine Binding Sites List in 1q6n
Fluorine binding site 3 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


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

b:24.5
occ:1.00
 F38 B:P901301 0.0 24.5 1.0
C37 B:P901301 1.4 21.4 1.0
F39 B:P901301 2.2 21.5 1.0
C36 B:P901301 2.3 21.8 1.0
P40 B:P901301 2.6 22.1 1.0
C5B B:P901301 2.7 20.6 1.0
O B:HOH2002 3.0 25.5 1.0
O42 B:P901301 3.1 19.1 1.0
O43 B:P901301 3.1 20.4 1.0
CE2 B:PHE1182 3.5 29.4 1.0
C5A B:P901301 3.6 21.8 1.0
CZ B:PHE1182 3.6 28.7 1.0
NH2 B:ARG1221 3.7 24.2 1.0
N B:PHE1182 3.8 32.4 1.0
CD2 B:PHE1182 3.8 28.9 1.0
O41 B:P901301 3.8 22.2 1.0
CB B:ASP1181 3.9 39.4 1.0
CA B:ASP1181 3.9 35.2 1.0
CE1 B:PHE1182 4.0 29.0 1.0
C4B B:P901301 4.1 20.9 1.0
NE B:ARG1221 4.2 21.2 1.0
CG B:PHE1182 4.2 29.8 1.0
CZ B:ARG1221 4.3 23.3 1.0
C B:ASP1181 4.3 33.8 1.0
CD1 B:PHE1182 4.3 30.1 1.0
OD1 B:ASP1181 4.6 45.9 1.0
CA B:PHE1182 4.7 31.6 1.0
C4A B:P901301 4.7 20.4 1.0
CG B:ASP1181 4.8 43.6 1.0
C33 B:P901301 5.0 22.3 1.0

Fluorine binding site 4 out of 4 in 1q6n

Go back to Fluorine Binding Sites List in 1q6n
Fluorine binding site 4 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 4


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

b:21.5
occ:1.00
 F39 B:P901301 0.0 21.5 1.0
C37 B:P901301 1.4 21.4 1.0
F38 B:P901301 2.2 24.5 1.0
C36 B:P901301 2.3 21.8 1.0
P40 B:P901301 2.7 22.1 1.0
C5A B:P901301 2.7 21.8 1.0
O B:HOH2002 2.7 25.5 1.0
O41 B:P901301 3.1 22.2 1.0
O43 B:P901301 3.1 20.4 1.0
CE1 B:PHE1182 3.3 29.0 1.0
CG B:GLN1262 3.3 22.6 1.0
CZ B:PHE1182 3.5 28.7 1.0
C5B B:P901301 3.6 20.6 1.0
CB B:GLN1262 3.7 22.2 1.0
CA B:GLY1220 3.7 21.5 1.0
CD1 B:PHE1182 3.7 30.1 1.0
O42 B:P901301 3.9 19.1 1.0
N B:GLY1220 4.0 21.7 1.0
C4A B:P901301 4.0 20.4 1.0
CE2 B:PHE1182 4.1 29.4 1.0
CG B:PHE1182 4.3 29.8 1.0
CD2 B:PHE1182 4.5 28.9 1.0
CD B:GLN1262 4.5 23.4 1.0
N B:PHE1182 4.5 32.4 1.0
C4B B:P901301 4.7 20.9 1.0
CG1 B:ILE1219 4.7 19.6 1.0
OE1 B:GLN1262 4.7 21.2 1.0
C B:GLY1220 4.8 20.6 1.0
N B:ARG1221 4.8 20.6 1.0
C33 B:P901301 4.9 22.3 1.0
CA B:PHE1182 4.9 31.6 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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