Atomistry » Fluorine » PDB 2bcj-2dux » 2bub
Atomistry »
  Fluorine »
    PDB 2bcj-2dux »
      2bub »

Fluorine in PDB 2bub: Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor

Enzymatic activity of Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor

All present enzymatic activity of Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor, PDB code: 2bub was solved by S.Nordhoff, S.Cerezo-Galvez, A.Feurer, O.Hill, V.G.Matassa, G.Metz, C.Rummey, M.Thiemann, P.J.Edwards, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.66
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.486, 66.773, 425.407, 90.00, 90.00, 90.00
R / Rfree (%) 25.8 / 32.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor (pdb code 2bub). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor, PDB code: 2bub:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2bub

Go back to Fluorine Binding Sites List in 2bub
Fluorine binding site 1 out of 2 in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor


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 Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1771

b:36.3
occ:1.00
F8 A:FPB1771 0.0 36.3 1.0
C5 A:FPB1771 1.3 39.2 1.0
C7 A:FPB1771 2.3 39.5 1.0
C3 A:FPB1771 2.3 40.1 1.0
C9 A:FPB1771 2.8 40.5 1.0
OD1 A:ASN710 2.8 24.4 1.0
OH A:TYR662 2.9 27.8 1.0
ND2 A:ASN710 3.2 23.0 1.0
CG A:ASN710 3.3 25.6 1.0
OE2 A:GLU205 3.3 32.4 1.0
N18 A:FPB1771 3.5 40.0 1.0
NH2 A:ARG125 3.6 28.4 1.0
C6 A:FPB1771 3.6 38.7 1.0
C2 A:FPB1771 3.6 39.4 1.0
C10 A:FPB1771 3.8 41.2 1.0
NE2 A:HIS740 3.9 31.1 1.0
OG A:SER630 4.0 33.7 1.0
CD2 A:HIS740 4.0 32.3 1.0
C4 A:FPB1771 4.1 39.5 1.0
CZ A:TYR662 4.2 30.1 1.0
CD A:GLU205 4.5 33.0 1.0
CB A:ASN710 4.6 26.4 1.0
C24 A:FPB1771 4.7 60.4 1.0
CE1 A:TYR662 4.8 29.2 1.0
C11 A:FPB1771 4.9 45.0 1.0
CZ A:ARG125 4.9 28.8 1.0
C23 A:FPB1771 4.9 60.9 1.0
CG2 A:VAL711 4.9 23.2 1.0
CE1 A:HIS740 5.0 32.7 1.0

Fluorine binding site 2 out of 2 in 2bub

Go back to Fluorine Binding Sites List in 2bub
Fluorine binding site 2 out of 2 in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor


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 Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1771

b:27.4
occ:1.00
F8 B:FPB1771 0.0 27.4 1.0
C5 B:FPB1771 1.3 23.3 1.0
C7 B:FPB1771 2.3 21.6 1.0
C3 B:FPB1771 2.3 25.1 1.0
C9 B:FPB1771 2.8 24.2 1.0
N18 B:FPB1771 2.9 19.2 1.0
OD1 B:ASN710 3.1 33.0 1.0
O B:HOH2130 3.3 30.6 1.0
O B:HOH2131 3.3 27.8 1.0
C10 B:FPB1771 3.4 21.4 1.0
OG B:SER630 3.5 27.2 1.0
OH B:TYR662 3.5 38.9 1.0
C6 B:FPB1771 3.6 22.5 1.0
C2 B:FPB1771 3.6 25.2 1.0
NH2 B:ARG125 3.6 35.6 1.0
OE2 B:GLU205 3.9 23.3 1.0
CD2 B:HIS740 4.0 30.9 1.0
C4 B:FPB1771 4.1 26.2 1.0
NE2 B:HIS740 4.1 32.2 1.0
CG B:ASN710 4.2 33.2 1.0
CB B:SER630 4.4 26.6 1.0
C11 B:FPB1771 4.4 20.4 1.0
ND2 B:ASN710 4.6 32.9 1.0
CZ B:ARG125 4.7 33.4 1.0
CZ B:TYR662 4.7 38.5 1.0
C23 B:FPB1771 5.0 48.7 1.0

Reference:

S.Nordhoff, S.Cerezo-Galvez, A.Feurer, O.Hill, V.G.Matassa, G.Metz, C.Rummey, M.Thiemann, P.J.Edwards. The Reversed Binding of Beta-Phenethylamine Inhibitors of Dpp-IV: X-Ray Structures and Properties of Novel Fragment and Elaborated Inhibitors. Bioorg. Med. Chem. Lett. V. 16 1744 2006.
ISSN: ISSN 0960-894X
PubMed: 16376544
DOI: 10.1016/J.BMCL.2005.11.103
Page generated: Sun Dec 13 11:35:13 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