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Fluorine in PDB 1q6m: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3

Enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3:
3.1.3.48;

Protein crystallography data

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3, PDB code: 1q6m 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 / 2.20
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 86.979, 86.979, 139.829, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3 (pdb code 1q6m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3, PDB code: 1q6m:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1q6m

Go back to Fluorine Binding Sites List in 1q6m
Fluorine binding site 1 out of 6 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3


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 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:21.2
occ:1.00
F38 A:P27301 0.0 21.2 1.0
C37 A:P27301 1.3 20.6 1.0
F39 A:P27301 2.1 19.5 1.0
C36 A:P27301 2.3 18.8 1.0
P40 A:P27301 2.4 20.9 1.0
C5B A:P27301 2.7 19.2 1.0
O43 A:P27301 2.9 16.1 1.0
O42 A:P27301 2.9 18.7 1.0
O A:HOH552 3.1 19.0 1.0
NH2 A:ARG221 3.6 22.0 1.0
C5A A:P27301 3.6 19.5 1.0
CB A:ASP181 3.6 32.6 1.0
CE2 A:PHE182 3.7 23.4 1.0
N A:PHE182 3.8 26.5 1.0
O41 A:P27301 3.8 21.6 1.0
CZ A:PHE182 3.8 20.6 1.0
CD2 A:PHE182 3.9 21.4 1.0
CA A:ASP181 3.9 29.3 1.0
C4B A:P27301 4.1 18.2 1.0
CE1 A:PHE182 4.2 22.1 1.0
CZ A:ARG221 4.2 22.6 1.0
NE A:ARG221 4.2 22.7 1.0
CG A:PHE182 4.2 22.2 1.0
C A:ASP181 4.3 28.4 1.0
CD1 A:PHE182 4.4 21.1 1.0
C4A A:P27301 4.7 18.2 1.0
CA A:PHE182 4.8 27.9 1.0
CG A:ASP181 4.9 37.9 1.0
C33 A:P27301 5.0 19.1 1.0

Fluorine binding site 2 out of 6 in 1q6m

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Fluorine binding site 2 out of 6 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3


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 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:19.5
occ:1.00
F39 A:P27301 0.0 19.5 1.0
C37 A:P27301 1.3 20.6 1.0
F38 A:P27301 2.1 21.2 1.0
C36 A:P27301 2.3 18.8 1.0
P40 A:P27301 2.4 20.9 1.0
O A:HOH552 2.6 19.0 1.0
C5A A:P27301 2.7 19.5 1.0
O43 A:P27301 2.7 16.1 1.0
O41 A:P27301 3.0 21.6 1.0
CE1 A:PHE182 3.4 22.1 1.0
C5B A:P27301 3.5 19.2 1.0
CG A:GLN262 3.6 19.6 1.0
CZ A:PHE182 3.6 20.6 1.0
O42 A:P27301 3.7 18.7 1.0
CD1 A:PHE182 3.8 21.1 1.0
CA A:GLY220 3.8 19.8 1.0
N A:GLY220 3.9 20.0 1.0
CB A:GLN262 4.0 19.6 1.0
C4A A:P27301 4.1 18.2 1.0
CE2 A:PHE182 4.2 23.4 1.0
CG A:PHE182 4.3 22.2 1.0
N A:PHE182 4.4 26.5 1.0
CD2 A:PHE182 4.5 21.4 1.0
C4B A:P27301 4.6 18.2 1.0
CD A:GLN262 4.7 21.4 1.0
CG1 A:ILE219 4.7 15.4 1.0
N A:ARG221 4.7 21.9 1.0
C A:GLY220 4.8 21.9 1.0
OE1 A:GLN262 4.8 20.7 1.0
CA A:PHE182 4.9 27.9 1.0
C33 A:P27301 4.9 19.1 1.0

Fluorine binding site 3 out of 6 in 1q6m

Go back to Fluorine Binding Sites List in 1q6m
Fluorine binding site 3 out of 6 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3


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 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:24.0
occ:1.00
F18 A:P27301 0.0 24.0 1.0
C17 A:P27301 1.3 24.5 1.0
F19 A:P27301 2.1 24.9 1.0
C16 A:P27301 2.4 20.0 1.0
P20 A:P27301 2.4 25.2 1.0
O23 A:P27301 2.7 25.5 1.0
C2B A:P27301 2.8 19.5 1.0
O A:HOH560 3.0 30.8 1.0
O22 A:P27301 3.1 22.4 1.0
O A:ASP48 3.3 23.1 1.0
O A:HOH559 3.4 38.8 1.0
SD A:MET258 3.5 24.7 1.0
C2A A:P27301 3.6 19.4 1.0
O21 A:P27301 3.7 25.3 1.0
C1B A:P27301 4.2 20.4 1.0
CG A:MET258 4.2 21.1 1.0
C A:ASP48 4.4 21.7 1.0
CG2 A:VAL49 4.7 16.7 1.0
CB A:MET258 4.8 19.7 1.0
C1A A:P27301 4.8 21.5 1.0
O A:HOH608 4.9 35.9 1.0
CB A:ASP48 4.9 21.9 1.0
CA A:VAL49 4.9 20.9 1.0

Fluorine binding site 4 out of 6 in 1q6m

Go back to Fluorine Binding Sites List in 1q6m
Fluorine binding site 4 out of 6 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3


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 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:24.9
occ:1.00
F19 A:P27301 0.0 24.9 1.0
C17 A:P27301 1.3 24.5 1.0
F18 A:P27301 2.1 24.0 1.0
C16 A:P27301 2.3 20.0 1.0
P20 A:P27301 2.4 25.2 1.0
O21 A:P27301 2.8 25.3 1.0
C2A A:P27301 2.9 19.4 1.0
O23 A:P27301 3.0 25.5 1.0
CD1 A:ILE219 3.4 14.2 1.0
CA A:GLY259 3.4 20.1 1.0
C2B A:P27301 3.5 19.5 1.0
O22 A:P27301 3.7 22.4 1.0
N A:GLY259 3.9 21.5 1.0
NE2 A:GLN262 3.9 18.2 1.0
CG A:MET258 4.1 21.1 1.0
C A:MET258 4.2 21.9 1.0
C1A A:P27301 4.2 21.5 1.0
O A:HOH560 4.3 30.8 1.0
SD A:MET258 4.3 24.7 1.0
O A:MET258 4.4 23.1 1.0
CB A:MET258 4.6 19.7 1.0
C A:GLY259 4.6 21.1 1.0
CG2 A:VAL49 4.7 16.7 1.0
C1B A:P27301 4.7 20.4 1.0
O A:GLY259 4.7 19.2 1.0
CD A:GLN262 4.8 21.4 1.0
CG1 A:ILE219 4.8 15.4 1.0
O A:HOH546 4.9 28.5 1.0
O A:ASP48 4.9 23.1 1.0
O A:HOH521 5.0 26.5 1.0

Fluorine binding site 5 out of 6 in 1q6m

Go back to Fluorine Binding Sites List in 1q6m
Fluorine binding site 5 out of 6 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:30.1
occ:1.00
F56 A:P27301 0.0 30.1 1.0
C53 A:P27301 1.3 26.7 1.0
C6A A:P27301 2.4 26.7 1.0
C55 A:P27301 2.4 27.7 1.0
F57 A:P27301 2.8 29.6 1.0
O A:SER118 3.1 59.7 1.0
CB A:SER118 3.2 61.6 1.0
O A:HOH583 3.5 38.8 1.0
CE1 A:TYR46 3.6 22.7 1.0
C54 A:P27301 3.7 26.7 1.0
C51 A:P27301 3.7 23.7 1.0
C A:SER118 3.7 59.6 1.0
CD2 A:LEU119 3.9 52.3 1.0
CA A:SER118 4.0 61.8 1.0
OG A:SER118 4.0 62.5 1.0
C6B A:P27301 4.1 25.0 1.0
CD1 A:TYR46 4.2 22.9 1.0
CZ A:TYR46 4.6 21.5 1.0
N A:LEU119 4.6 56.2 1.0
CG A:LEU119 4.7 53.2 1.0
OH A:TYR46 4.7 22.3 1.0
C1 A:P27301 5.0 21.9 1.0

Fluorine binding site 6 out of 6 in 1q6m

Go back to Fluorine Binding Sites List in 1q6m
Fluorine binding site 6 out of 6 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:29.6
occ:1.00
F57 A:P27301 0.0 29.6 1.0
C55 A:P27301 1.3 27.7 1.0
C54 A:P27301 2.3 26.7 1.0
C53 A:P27301 2.4 26.7 1.0
F56 A:P27301 2.8 30.1 1.0
CD2 A:LEU119 3.6 52.3 1.0
C6B A:P27301 3.6 25.0 1.0
C6A A:P27301 3.7 26.7 1.0
CB A:SER118 3.7 61.6 1.0
CG A:LEU119 4.1 53.2 1.0
C51 A:P27301 4.2 23.7 1.0
OG A:SER118 4.5 62.5 1.0
CD1 A:LEU119 4.6 52.1 1.0
C A:SER118 4.8 59.6 1.0
CA A:SER118 4.9 61.8 1.0
O A:SER118 4.9 59.7 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 12:23:32 2024

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