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

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

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

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

Protein crystallography data

The structure of Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine, PDB code: 2oqv was solved by Z.Pei, X.Li, T.W.Von Geldern, K.L.Longenecker, D.Pireh, K.D.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 119.52 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.012, 118.203, 232.517, 90.00, 90.00, 90.00
R / Rfree (%) 24.3 / 30.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-Constrained Phenethylamine (pdb code 2oqv). 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 Piperidine-Constrained Phenethylamine, PDB code: 2oqv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2oqv

Go back to Fluorine Binding Sites List in 2oqv
Fluorine binding site 1 out of 3 in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-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 Piperidine-Constrained Phenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:28.1
occ:1.00
F25 A:MA9901 0.0 28.1 1.0
C24 A:MA9901 1.3 30.3 1.0
C17 A:MA9901 2.4 31.1 1.0
C23 A:MA9901 2.4 30.7 1.0
C16 A:MA9901 2.7 32.9 1.0
NH2 A:ARG125 3.0 26.0 1.0
ND2 A:ASN710 3.1 23.8 1.0
N27 A:MA9901 3.2 34.6 1.0
OH A:TYR662 3.3 23.3 1.0
OE2 A:GLU205 3.4 20.2 1.0
C26 A:MA9901 3.5 36.0 1.0
C18 A:MA9901 3.6 30.1 1.0
C21 A:MA9901 3.6 30.4 1.0
CG A:ASN710 3.7 24.2 1.0
OD1 A:ASN710 3.7 25.6 1.0
CD2 A:HIS740 4.0 24.7 1.0
C15 A:MA9901 4.0 36.0 1.0
C19 A:MA9901 4.1 29.3 1.0
NE2 A:HIS740 4.3 24.6 1.0
C28 A:MA9901 4.3 37.3 1.0
CZ A:ARG125 4.3 26.3 1.0
CZ A:TYR662 4.5 22.1 1.0
CD A:GLU205 4.6 21.7 1.0
C14 A:MA9901 4.7 37.1 1.0
F22 A:MA9901 4.7 30.4 1.0
OG A:SER630 4.8 22.3 1.0
CB A:ASN710 4.9 23.3 1.0
N A:MA9901 5.0 38.4 1.0

Fluorine binding site 2 out of 3 in 2oqv

Go back to Fluorine Binding Sites List in 2oqv
Fluorine binding site 2 out of 3 in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-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 Piperidine-Constrained Phenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:30.4
occ:1.00
F22 A:MA9901 0.0 30.4 1.0
C21 A:MA9901 1.3 30.4 1.0
C19 A:MA9901 2.3 29.3 1.0
C23 A:MA9901 2.4 30.7 1.0
F A:MA9901 2.7 30.4 1.0
CG2 A:VAL656 3.2 19.6 1.0
CG2 A:VAL711 3.3 22.0 1.0
C18 A:MA9901 3.6 30.1 1.0
C24 A:MA9901 3.6 30.3 1.0
N A:TYR631 3.8 21.6 1.0
CE1 A:TYR662 4.0 21.7 1.0
CB A:SER630 4.0 22.3 1.0
CZ A:TYR662 4.0 22.1 1.0
C17 A:MA9901 4.1 31.1 1.0
C A:SER630 4.1 22.1 1.0
CA A:SER630 4.2 22.3 1.0
OH A:TYR662 4.3 23.3 1.0
CA A:TYR631 4.4 21.3 1.0
CD1 A:TYR662 4.4 21.8 1.0
CB A:VAL656 4.4 19.7 1.0
CE2 A:TYR662 4.5 21.9 1.0
CB A:VAL711 4.6 21.7 1.0
F25 A:MA9901 4.7 28.1 1.0
OG A:SER630 4.8 22.3 1.0
O A:SER630 4.8 22.4 1.0
NE2 A:HIS740 4.8 24.6 1.0
CG1 A:VAL711 4.8 21.2 1.0
CB A:TYR631 4.8 20.5 1.0
CG A:TYR662 4.9 22.3 1.0
CD2 A:TYR662 4.9 22.6 1.0
N A:VAL656 4.9 20.6 1.0

Fluorine binding site 3 out of 3 in 2oqv

Go back to Fluorine Binding Sites List in 2oqv
Fluorine binding site 3 out of 3 in the Human Dipeptidyl Peptidase IV (DPP4) with Piperidine-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 Piperidine-Constrained Phenethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F901

b:30.4
occ:1.00
F A:MA9901 0.0 30.4 1.0
C19 A:MA9901 1.3 29.3 1.0
C21 A:MA9901 2.4 30.4 1.0
C18 A:MA9901 2.4 30.1 1.0
F22 A:MA9901 2.7 30.4 1.0
CD2 A:TYR631 3.3 18.9 1.0
CB A:TYR631 3.4 20.5 1.0
OH A:TYR666 3.5 21.9 1.0
CE1 A:TYR666 3.6 21.8 1.0
C17 A:MA9901 3.6 31.1 1.0
C23 A:MA9901 3.6 30.7 1.0
CZ A:TYR666 3.7 22.0 1.0
CG A:TYR631 3.8 19.4 1.0
CA A:TYR631 3.9 21.3 1.0
N A:TYR631 4.0 21.6 1.0
CH2 A:TRP659 4.0 19.4 1.0
C24 A:MA9901 4.1 30.3 1.0
OH A:TYR547 4.4 30.8 1.0
CE2 A:TYR631 4.4 18.1 1.0
CD1 A:TYR666 4.4 20.6 1.0
CZ3 A:TRP659 4.4 20.3 1.0
CE2 A:TYR662 4.6 21.9 1.0
CG2 A:VAL656 4.6 19.6 1.0
CE2 A:TYR666 4.7 21.5 1.0
CZ A:TYR662 4.8 22.1 1.0
C16 A:MA9901 4.9 32.9 1.0
C A:SER630 4.9 22.1 1.0
CD2 A:TYR662 5.0 22.6 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 11:38:41 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