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Fluorine in PDB 3c45: Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin Inhibitor

Enzymatic activity of Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin Inhibitor

All present enzymatic activity of Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin Inhibitor:
3.4.14.5;

Protein crystallography data

The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin Inhibitor, PDB code: 3c45 was solved by G.Scapin, S.D.Edmondson, A.E.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 117.888, 125.909, 136.750, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 3c45:

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

Chlorine (Cl) 2 atoms
Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin Inhibitor (pdb code 3c45). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin Inhibitor, PDB code: 3c45:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3c45

Go back to Fluorine Binding Sites List in 3c45
Fluorine binding site 1 out of 2 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin 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 Fluoroolefin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1521

b:21.6
occ:1.00
F5 A:3171521 0.0 21.6 1.0
C3 A:3171521 1.3 23.2 1.0
C4 A:3171521 2.3 21.9 1.0
C2 A:3171521 2.4 24.1 1.0
C8 A:3171521 2.8 22.1 1.0
N6 A:3171521 3.0 22.6 1.0
C1 A:3171521 3.0 27.8 1.0
OE2 A:GLU205 3.3 19.2 1.0
NH2 A:ARG125 3.3 19.7 1.0
ND2 A:ASN710 3.4 16.8 1.0
OH A:TYR662 3.5 15.6 1.0
O A:HOH1710 3.5 37.9 1.0
O A:HOH1531 3.6 21.5 1.0
C11 A:3171521 3.8 20.7 1.0
C26 A:3171521 3.9 29.6 1.0
OD1 A:ASN710 4.0 19.2 1.0
CG A:ASN710 4.1 17.9 1.0
N27 A:3171521 4.2 31.1 1.0
C9 A:3171521 4.3 22.1 1.0
C7 A:3171521 4.4 30.1 1.0
OG A:SER630 4.4 22.7 1.0
CD A:GLU205 4.5 20.3 1.0
NE2 A:HIS740 4.5 19.9 1.0
CD2 A:HIS740 4.6 20.1 1.0
CZ A:TYR662 4.6 15.0 1.0
CZ A:ARG125 4.6 21.8 1.0
C10 A:3171521 4.7 21.5 1.0
O30 A:3171521 4.9 31.1 1.0

Fluorine binding site 2 out of 2 in 3c45

Go back to Fluorine Binding Sites List in 3c45
Fluorine binding site 2 out of 2 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A Fluoroolefin 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 Fluoroolefin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:21.6
occ:1.00
F5 B:3172 0.0 21.6 1.0
C3 B:3172 1.3 23.2 1.0
C4 B:3172 2.3 23.3 1.0
C2 B:3172 2.4 24.2 1.0
C8 B:3172 2.9 23.6 1.0
N6 B:3172 3.0 22.2 1.0
C1 B:3172 3.0 28.4 1.0
OE2 B:GLU205 3.2 20.5 1.0
NH2 B:ARG125 3.4 19.2 1.0
ND2 B:ASN710 3.4 18.9 1.0
OH B:TYR662 3.5 16.9 1.0
O B:HOH2499 3.7 28.1 1.0
O B:HOH2689 3.7 42.1 1.0
C11 B:3172 3.8 22.9 1.0
C26 B:3172 3.8 31.0 1.0
OD1 B:ASN710 3.9 18.4 1.0
CG B:ASN710 4.0 20.2 1.0
N27 B:3172 4.2 33.1 1.0
C7 B:3172 4.3 29.9 1.0
C9 B:3172 4.3 22.7 1.0
CD B:GLU205 4.4 20.8 1.0
OG B:SER630 4.5 24.3 1.0
CD2 B:HIS740 4.5 20.5 1.0
NE2 B:HIS740 4.6 20.2 1.0
CZ B:TYR662 4.6 17.8 1.0
CZ B:ARG125 4.7 20.7 1.0
O30 B:3172 4.7 32.8 1.0
C10 B:3172 4.7 23.0 1.0

Reference:

S.D.Edmondson, L.Wei, J.Xu, J.Shang, S.Xu, J.Pang, A.Chaudhary, D.C.Dean, H.He, B.Leiting, K.A.Lyons, R.A.Patel, S.B.Patel, G.Scapin, J.K.Wu, M.G.Beconi, N.A.Thornberry, A.E.Weber. Fluoroolefins As Amide Bond Mimics in Dipeptidyl Peptidase IV Inhibitors Bioorg.Med.Chem.Lett. V. 18 2409 2008.
ISSN: ISSN 0960-894X
PubMed: 18331795
DOI: 10.1016/J.BMCL.2008.02.050
Page generated: Wed Jul 31 17:21:09 2024

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