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Fluorine in PDB 2qtb: Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor

Enzymatic activity of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor

All present enzymatic activity of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor:
3.4.14.5;

Protein crystallography data

The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor, PDB code: 2qtb was solved by G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 117.863, 125.629, 136.806, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 2qtb:

The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor (pdb code 2qtb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor, PDB code: 2qtb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 2qtb

Go back to Fluorine Binding Sites List in 2qtb
Fluorine binding site 1 out of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor


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/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1521

b:22.9
occ:1.00
 F28 A:4741521 0.0 22.9 1.0
C19 A:4741521 1.3 22.5 1.0
F62 A:4741521 2.2 25.8 1.0
C20 A:4741521 2.3 21.9 1.0
C18 A:4741521 2.3 20.3 1.0
C21 A:4741521 2.8 20.5 1.0
N4 A:4741521 3.0 20.2 1.0
CB A:TYR631 3.0 16.2 1.0
N A:TYR631 3.1 17.7 1.0
OH A:TYR547 3.3 20.0 1.0
CA A:TYR631 3.3 17.3 1.0
OG A:SER630 3.6 18.3 1.0
CD2 A:TYR631 3.6 17.6 1.0
CG A:TYR631 3.7 17.5 1.0
O A:HOH1531 3.8 18.6 1.0
C A:SER630 4.1 17.4 1.0
O A:HOH1554 4.1 15.9 1.0
OH A:TYR666 4.2 14.8 1.0
C3 A:4741521 4.2 21.0 1.0
CB A:SER630 4.3 17.8 1.0
CZ A:TYR547 4.3 18.3 1.0
CZ A:TYR666 4.6 15.2 1.0
CE2 A:TYR547 4.7 18.2 1.0
CA A:SER630 4.7 18.1 1.0
O8 A:4741521 4.8 23.7 1.0
C A:TYR631 4.8 16.7 1.0
CE2 A:TYR631 4.8 18.4 1.0
CG2 A:VAL656 4.9 13.6 1.0
O A:SER630 4.9 17.5 1.0
CE1 A:TYR666 4.9 15.3 1.0
C2 A:4741521 5.0 21.0 1.0

Fluorine binding site 2 out of 4 in 2qtb

Go back to Fluorine Binding Sites List in 2qtb
Fluorine binding site 2 out of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor


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/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1521

b:25.8
occ:1.00
 F62 A:4741521 0.0 25.8 1.0
C19 A:4741521 1.3 22.5 1.0
F28 A:4741521 2.2 22.9 1.0
C18 A:4741521 2.4 20.3 1.0
C20 A:4741521 2.4 21.9 1.0
CE1 A:TYR666 3.3 15.3 1.0
N4 A:4741521 3.5 20.2 1.0
C21 A:4741521 3.6 20.5 1.0
CD2 A:TYR631 3.6 17.6 1.0
CZ A:TYR666 3.6 15.2 1.0
CH2 A:TRP659 3.6 13.2 1.0
CZ3 A:TRP659 3.7 13.1 1.0
OH A:TYR666 3.7 14.8 1.0
CE2 A:TYR662 3.9 15.0 1.0
CG2 A:VAL656 4.0 13.6 1.0
CD1 A:TYR666 4.0 15.1 1.0
CD2 A:TYR662 4.1 15.6 1.0
CZ A:TYR662 4.3 15.2 1.0
CB A:TYR631 4.4 16.2 1.0
CE2 A:TYR631 4.4 18.4 1.0
CG A:TYR631 4.4 17.5 1.0
CE2 A:TYR666 4.5 15.0 1.0
CG A:TYR662 4.6 15.7 1.0
CA A:TYR631 4.7 17.3 1.0
C3 A:4741521 4.8 21.0 1.0
CE1 A:TYR662 4.8 14.5 1.0
OH A:TYR662 4.8 15.8 1.0
N A:TYR631 4.8 17.7 1.0
CG A:TYR666 4.9 16.2 1.0
CD1 A:TYR662 4.9 14.0 1.0
O A:HOH1554 4.9 15.9 1.0
CZ2 A:TRP659 4.9 13.6 1.0

Fluorine binding site 3 out of 4 in 2qtb

Go back to Fluorine Binding Sites List in 2qtb
Fluorine binding site 3 out of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor


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/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2322

b:22.4
occ:1.00
 F28 B:4742322 0.0 22.4 1.0
C19 B:4742322 1.3 23.9 1.0
F62 B:4742322 2.2 25.0 1.0
C18 B:4742322 2.3 21.5 1.0
C20 B:4742322 2.3 22.8 1.0
C21 B:4742322 2.8 22.0 1.0
OG B:SER630 2.9 19.4 1.0
N4 B:4742322 2.9 21.7 1.0
N B:TYR631 3.2 15.9 1.0
OH B:TYR547 3.3 16.3 1.0
CB B:TYR631 3.3 15.0 1.0
CA B:TYR631 3.6 15.7 1.0
O B:HOH2404 3.7 23.4 1.0
CD2 B:TYR631 3.9 18.0 1.0
OH B:TYR666 4.0 18.9 1.0
CB B:SER630 4.0 17.0 1.0
CG B:TYR631 4.1 15.8 1.0
O B:HOH2352 4.1 20.8 1.0
C B:SER630 4.1 17.1 1.0
C3 B:4742322 4.2 20.4 1.0
CZ B:TYR547 4.2 18.1 1.0
CZ B:TYR666 4.5 18.1 1.0
O8 B:4742322 4.6 18.8 1.0
CA B:SER630 4.6 17.2 1.0
CE2 B:TYR547 4.6 17.1 1.0
CE1 B:TYR666 4.9 18.1 1.0
CG2 B:VAL656 4.9 17.2 1.0
C2 B:4742322 4.9 19.8 1.0
O B:SER630 5.0 18.7 1.0

Fluorine binding site 4 out of 4 in 2qtb

Go back to Fluorine Binding Sites List in 2qtb
Fluorine binding site 4 out of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2322

b:25.0
occ:1.00
 F62 B:4742322 0.0 25.0 1.0
C19 B:4742322 1.3 23.9 1.0
F28 B:4742322 2.2 22.4 1.0
C18 B:4742322 2.4 21.5 1.0
C20 B:4742322 2.4 22.8 1.0
CE1 B:TYR666 3.2 18.1 1.0
CZ B:TYR666 3.4 18.1 1.0
OH B:TYR666 3.4 18.9 1.0
N4 B:4742322 3.5 21.7 1.0
C21 B:4742322 3.6 22.0 1.0
CH2 B:TRP659 3.6 17.5 1.0
CZ3 B:TRP659 3.7 16.2 1.0
CD2 B:TYR631 3.7 18.0 1.0
CD1 B:TYR666 4.0 17.4 1.0
CE2 B:TYR662 4.1 13.5 1.0
CG2 B:VAL656 4.1 17.2 1.0
CE2 B:TYR666 4.2 16.9 1.0
CD2 B:TYR662 4.3 14.0 1.0
CZ B:TYR662 4.4 14.6 1.0
CB B:TYR631 4.4 15.0 1.0
CG B:TYR631 4.6 15.8 1.0
CE2 B:TYR631 4.6 18.4 1.0
CG B:TYR666 4.7 17.4 1.0
CA B:TYR631 4.8 15.7 1.0
C3 B:4742322 4.8 20.4 1.0
CG B:TYR662 4.8 13.8 1.0
OG B:SER630 4.8 19.4 1.0
CE1 B:TYR662 4.8 14.8 1.0
CD2 B:TYR666 4.8 17.4 1.0
N B:TYR631 4.9 15.9 1.0
OH B:TYR662 4.9 14.5 1.0
CZ2 B:TRP659 4.9 16.1 1.0
O B:HOH2352 4.9 20.8 1.0

Reference:

D.E.Kaelin, A.L.Smenton, G.J.Eiermann, H.He, B.Leiting, K.A.Lyons, R.A.Patel, S.B.Patel, A.Petrov, G.Scapin, J.K.Wu, N.A.Thornberry, A.E.Weber, J.L.Duffy. 4-Arylcyclohexylalanine Analogs As Potent, Selective, and Orally Active Inhibitors of Dipeptidyl Peptidase IV. Bioorg.Med.Chem.Lett. V. 17 5806 2007.
ISSN: ISSN 0960-894X
PubMed: 17851076
DOI: 10.1016/J.BMCL.2007.08.049
Page generated: Wed Jul 31 15:52:23 2024

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