Atomistry » Fluorine » PDB 2oh4-2pdk » 2oqi
Atomistry »
  Fluorine »
    PDB 2oh4-2pdk »
      2oqi »

Fluorine in PDB 2oqi: Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine

Enzymatic activity of Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine

All present enzymatic activity of Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine:
3.4.14.5;

Protein crystallography data

The structure of Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine, PDB code: 2oqi was solved by Z.Pei, X.Li, T.W.Von Geldern, K.L.Longenecker, D.Pireh, K.D.Stewart, B.J.Backes, C.Lai, T.H.Lubben, S.J.Ballaron, D.W.Beno, A.J.Kempf-Grote, H.L.Sham, J.M.Trevillyan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 119.294, 127.300, 126.799, 90.00, 96.45, 90.00
R / Rfree (%) 23.9 / 28.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine (pdb code 2oqi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine, PDB code: 2oqi:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2oqi

Go back to Fluorine Binding Sites List in 2oqi
Fluorine binding site 1 out of 3 in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:30.4
occ:1.00
F B:GGO901 0.0 30.4 1.0
C22 B:GGO901 1.3 30.4 1.0
C21 B:GGO901 2.3 30.4 1.0
C24 B:GGO901 2.4 30.4 1.0
F25 B:GGO901 2.8 30.4 1.0
CD2 B:TYR631 3.3 22.1 1.0
CB B:TYR631 3.6 22.1 1.0
OH B:TYR666 3.6 10.5 1.0
C20 B:GGO901 3.6 30.4 1.0
C26 B:GGO901 3.6 30.4 1.0
CZ B:TYR666 3.7 10.5 1.0
CE1 B:TYR666 3.7 10.5 1.0
CG B:TYR631 3.9 22.1 1.0
CA B:TYR631 4.0 14.5 1.0
C27 B:GGO901 4.1 30.4 1.0
N B:TYR631 4.1 14.5 1.0
CH2 B:TRP659 4.2 10.8 1.0
CE2 B:TYR631 4.3 22.1 1.0
CE2 B:TYR666 4.4 10.5 1.0
CE2 B:TYR662 4.4 19.6 1.0
CZ3 B:TRP659 4.4 10.8 1.0
CD1 B:TYR666 4.5 10.5 1.0
CG2 B:VAL656 4.7 11.2 1.0
CZ B:TYR662 4.7 19.6 1.0
OH B:TYR547 4.7 26.4 1.0
CD2 B:TYR662 4.8 19.6 1.0
C19 B:GGO901 4.9 30.4 1.0
OH B:TYR662 5.0 19.6 1.0

Fluorine binding site 2 out of 3 in 2oqi

Go back to Fluorine Binding Sites List in 2oqi
Fluorine binding site 2 out of 3 in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:30.4
occ:1.00
F25 B:GGO901 0.0 30.4 1.0
C24 B:GGO901 1.3 30.4 1.0
C26 B:GGO901 2.3 30.4 1.0
C22 B:GGO901 2.4 30.4 1.0
F B:GGO901 2.8 30.4 1.0
CG2 B:VAL711 3.2 21.3 1.0
CG2 B:VAL656 3.3 11.2 1.0
C27 B:GGO901 3.6 30.4 1.0
C21 B:GGO901 3.6 30.4 1.0
N B:TYR631 3.7 14.5 1.0
CB B:SER630 3.9 32.8 1.0
C B:SER630 3.9 18.3 1.0
CA B:SER630 4.0 18.3 1.0
C20 B:GGO901 4.1 30.4 1.0
CE1 B:TYR662 4.2 19.6 1.0
CZ B:TYR662 4.2 19.6 1.0
CA B:TYR631 4.4 14.5 1.0
NE2 B:HIS740 4.4 7.3 1.0
OH B:TYR662 4.5 19.6 1.0
CE1 B:HIS740 4.5 7.3 1.0
CB B:VAL711 4.6 21.3 1.0
CB B:VAL656 4.6 11.2 1.0
O B:SER630 4.6 18.3 1.0
CD1 B:TYR662 4.6 19.6 1.0
F28 B:GGO901 4.7 30.4 1.0
CE2 B:TYR662 4.7 19.6 1.0
CG1 B:VAL711 4.7 21.3 1.0
OG B:SER630 4.8 32.8 1.0
CB B:TYR631 4.8 22.1 1.0

Fluorine binding site 3 out of 3 in 2oqi

Go back to Fluorine Binding Sites List in 2oqi
Fluorine binding site 3 out of 3 in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Dipeptidyl Peptidase IV (DPP4) with Piperidinone-Constrained Phenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F901

b:30.4
occ:1.00
F28 B:GGO901 0.0 30.4 1.0
C27 B:GGO901 1.3 30.4 1.0
C26 B:GGO901 2.3 30.4 1.0
C20 B:GGO901 2.4 30.4 1.0
C19 B:GGO901 2.9 30.4 1.0
N B:GGO901 3.0 30.4 1.0
NH2 B:ARG125 3.1 16.2 1.0
OE2 B:GLU205 3.3 15.7 1.0
ND2 B:ASN710 3.4 15.6 1.0
C B:GGO901 3.5 30.4 1.0
C24 B:GGO901 3.6 30.4 1.0
OH B:TYR662 3.6 19.6 1.0
C21 B:GGO901 3.7 30.4 1.0
CD2 B:HIS740 3.8 7.3 1.0
NE2 B:HIS740 3.8 7.3 1.0
OD1 B:ASN710 3.8 15.6 1.0
CG B:ASN710 3.8 15.6 1.0
C22 B:GGO901 4.1 30.4 1.0
C18 B:GGO901 4.2 30.4 1.0
CZ B:ARG125 4.4 16.2 1.0
C3 B:GGO901 4.5 30.4 1.0
CD B:GLU205 4.5 15.7 1.0
F25 B:GGO901 4.7 30.4 1.0
OG B:SER630 4.7 32.8 1.0
CZ B:TYR662 4.7 19.6 1.0
NH1 B:ARG125 4.9 16.2 1.0
CG B:HIS740 4.9 7.3 1.0
CE1 B:HIS740 4.9 7.3 1.0
CB B:ASN710 5.0 15.6 1.0

Reference:

Z.Pei, X.Li, T.W.Geldern, K.Longenecker, D.Pireh, K.D.Stewart, B.J.Backes, C.Lai, T.H.Lubben, S.J.Ballaron, D.W.Beno, A.J.Kempf-Grote, H.L.Sham, J.M.Trevillyan. Discovery and Structure-Activity Relationships of Piperidinone- and Piperidine-Constrained Phenethylamines As Novel, Potent, and Selective Dipeptidyl Peptidase IV Inhibitors. J.Med.Chem. V. 50 1983 2007.
ISSN: ISSN 0022-2623
PubMed: 17367123
DOI: 10.1021/JM061436D
Page generated: Sun Dec 13 11:38:42 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy