Atomistry » Fluorine » PDB 1o5g-1q6m » 1q6m
Atomistry »
  Fluorine »
    PDB 1o5g-1q6m »
      1q6m »

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

Go back to Fluorine Binding Sites List in 1q6m
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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy