Fluorine in PDB 6h8r: Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2

Enzymatic activity of Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2

All present enzymatic activity of Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2:
3.1.3.48;

Protein crystallography data

The structure of Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2, PDB code: 6h8r was solved by S.Hoerer, D.Fiegen, G.Schnapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.69 / 1.66
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.095, 64.375, 100.804, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 23.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2 (pdb code 6h8r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2, PDB code: 6h8r:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6h8r

Go back to Fluorine Binding Sites List in 6h8r
Fluorine binding site 1 out of 3 in the Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:20.3
occ:0.82
F7 A:FWB602 0.0 20.3 0.8
C4 A:FWB602 1.3 20.9 0.8
F9 A:FWB602 2.1 21.6 0.8
F8 A:FWB602 2.1 21.0 0.8
C1 A:FWB602 2.3 18.7 0.8
C3 A:FWB602 2.8 19.1 0.8
OH A:TYR369 2.9 21.9 1.0
CB A:SER510 3.4 11.6 0.6
CB A:SER510 3.5 12.0 0.4
OG A:SER510 3.5 16.0 0.6
C2 A:FWB602 3.6 17.2 0.8
CE2 A:TYR369 3.6 15.3 1.0
CZ A:TYR369 3.6 20.5 1.0
NE2 A:GLN514 3.8 22.8 1.0
OG A:SER510 4.1 20.1 0.4
O A:HOH802 4.1 13.0 1.0
C6 A:FWB602 4.2 19.5 0.8
CG A:GLU479 4.4 22.5 1.0
CA A:SER510 4.5 8.0 0.4
O A:SER510 4.5 10.9 0.4
CA A:SER510 4.5 7.9 0.6
C A:SER510 4.6 10.8 0.4
C A:SER510 4.6 10.6 0.6
O A:SER510 4.6 10.7 0.6
CD A:GLN514 4.7 29.8 1.0
C5 A:FWB602 4.7 18.3 0.8
O A:HOH724 4.8 16.2 1.0
CD2 A:TYR369 4.8 14.4 1.0
CG1 A:VAL368 4.8 14.4 1.0
OE1 A:GLU479 4.9 21.3 1.0
CE1 A:TYR369 4.9 15.7 1.0
C10 A:FWB602 5.0 19.4 0.8
CA A:GLU479 5.0 12.3 1.0

Fluorine binding site 2 out of 3 in 6h8r

Go back to Fluorine Binding Sites List in 6h8r
Fluorine binding site 2 out of 3 in the Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:21.0
occ:0.82
F8 A:FWB602 0.0 21.0 0.8
C4 A:FWB602 1.3 20.9 0.8
F9 A:FWB602 2.1 21.6 0.8
F7 A:FWB602 2.1 20.3 0.8
C1 A:FWB602 2.4 18.7 0.8
C2 A:FWB602 2.8 17.2 0.8
CE2 A:TYR369 3.1 15.3 1.0
CG1 A:VAL368 3.3 14.4 1.0
CD1 A:ILE492 3.3 23.3 1.0
OH A:TYR369 3.4 21.9 1.0
CZ A:TYR369 3.4 20.5 1.0
C3 A:FWB602 3.6 19.1 0.8
CD2 A:TYR369 4.0 14.4 1.0
C5 A:FWB602 4.1 18.3 0.8
O A:HOH802 4.4 13.0 1.0
CE1 A:TYR369 4.5 15.7 1.0
O A:HOH724 4.5 16.2 1.0
CB A:ALA482 4.5 10.9 1.0
O A:VAL368 4.7 13.3 1.0
C6 A:FWB602 4.7 19.5 0.8
CG1 A:ILE492 4.7 15.2 1.0
CB A:VAL368 4.8 14.5 1.0
CG A:TYR369 4.9 13.2 1.0
O A:HOH760 4.9 14.6 1.0
C10 A:FWB602 5.0 19.4 0.8
OG A:SER510 5.0 16.0 0.6

Fluorine binding site 3 out of 3 in 6h8r

Go back to Fluorine Binding Sites List in 6h8r
Fluorine binding site 3 out of 3 in the Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Human Protein Tyrosine Phosphatase PTPN5 (Step) in Complex with Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:21.6
occ:0.82
F9 A:FWB602 0.0 21.6 0.8
C4 A:FWB602 1.3 20.9 0.8
F7 A:FWB602 2.1 20.3 0.8
F8 A:FWB602 2.1 21.0 0.8
C1 A:FWB602 2.4 18.7 0.8
C3 A:FWB602 3.2 19.1 0.8
C2 A:FWB602 3.3 17.2 0.8
CD1 A:ILE492 3.6 23.3 1.0
CB A:ALA482 3.6 10.9 1.0
CG1 A:VAL478 3.8 13.7 1.0
CA A:GLU479 4.0 12.3 1.0
O A:VAL478 4.0 14.4 1.0
N A:GLU479 4.1 12.0 1.0
C A:VAL478 4.2 14.9 1.0
CE2 A:TYR369 4.3 15.3 1.0
C6 A:FWB602 4.4 19.5 0.8
C5 A:FWB602 4.5 18.3 0.8
CG A:GLU479 4.5 22.5 1.0
OH A:TYR369 4.6 21.9 1.0
CB A:GLU479 4.8 13.7 1.0
CB A:VAL478 4.8 14.5 1.0
CZ A:TYR369 4.9 20.5 1.0
CB A:SER510 4.9 11.6 0.6
C10 A:FWB602 4.9 19.4 0.8
CB A:SER510 5.0 12.0 0.4

Reference:

C.S.Tautermann, F.Binder, F.H.Buttner, C.Eickmeier, D.Fiegen, U.Gross, M.A.Grundl, R.Heilker, S.Hobson, S.Hoerer, A.Luippold, V.Mack, F.Montel, S.Peters, S.Bhattacharya, N.Vaidehi, G.Schnapp, S.Thamm, M.Zeeb. Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (Step, PTPN5) By A Fragment-Like Molecule. J. Med. Chem. V. 62 306 2019.
ISSN: ISSN 1520-4804
PubMed: 30207464
DOI: 10.1021/ACS.JMEDCHEM.8B00857
Page generated: Sun Dec 13 12:52:01 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy