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Fluorine in PDB 2buc: Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline Inhibitor

Enzymatic activity of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline Inhibitor

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

Protein crystallography data

The structure of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline Inhibitor, PDB code: 2buc 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) 19.28 / 2.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 61.644, 117.491, 133.057, 112.44, 94.72, 91.30
R / Rfree (%) 22.1 / 27.9

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 4 in 2buc

Go back to Fluorine Binding Sites List in 2buc
Fluorine binding site 1 out of 4 in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline 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 Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1767

b:43.1
occ:1.00
 F7 A:0081767 0.0 43.1 1.0
C1 A:0081767 1.3 43.3 1.0
C2 A:0081767 2.4 43.2 1.0
C6 A:0081767 2.4 43.2 1.0
C8 A:0081767 2.8 43.6 1.0
ND2 A:ASN710 3.1 36.5 1.0
OH A:TYR662 3.1 37.1 1.0
NE2 A:HIS740 3.3 44.7 1.0
OD1 A:ASN710 3.4 36.2 1.0
CG A:ASN710 3.4 36.3 1.0
O3 A:SO41769 3.5 62.1 1.0
NH2 A:ARG125 3.5 48.1 1.0
N10 A:0081767 3.6 43.1 1.0
C3 A:0081767 3.6 43.1 1.0
C5 A:0081767 3.6 43.2 1.0
CD2 A:HIS740 3.7 45.0 1.0
O2 A:SO41769 3.8 62.1 1.0
OE2 A:GLU205 3.8 39.4 1.0
C9 A:0081767 3.8 43.9 1.0
S A:SO41769 4.1 62.3 1.0
C4 A:0081767 4.1 43.5 1.0
CZ A:TYR662 4.2 37.6 1.0
CE1 A:HIS740 4.3 45.0 1.0
O4 A:SO41769 4.4 62.6 1.0
CB A:SER630 4.5 48.8 1.0
CG2 A:VAL711 4.5 36.0 1.0
OG A:SER630 4.5 49.5 1.0
CB A:ASN710 4.6 36.4 1.0
CE1 A:TYR662 4.7 37.9 1.0
CG A:HIS740 4.8 45.8 1.0
CZ A:ARG125 4.8 48.1 1.0
CD A:GLU205 4.9 39.9 1.0
C11 A:0081767 5.0 44.6 1.0

Fluorine binding site 2 out of 4 in 2buc

Go back to Fluorine Binding Sites List in 2buc
Fluorine binding site 2 out of 4 in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline 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 Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1767

b:36.5
occ:1.00
 F7 B:0081767 0.0 36.5 1.0
C1 B:0081767 1.3 36.8 1.0
C2 B:0081767 2.4 37.3 1.0
C6 B:0081767 2.4 37.6 1.0
C8 B:0081767 2.8 38.3 1.0
OH B:TYR662 3.2 37.3 1.0
OD1 B:ASN710 3.3 36.7 1.0
O1 B:SO41769 3.3 73.5 1.0
NE2 B:HIS740 3.3 44.9 1.0
ND2 B:ASN710 3.4 36.5 1.0
NH2 B:ARG125 3.5 46.9 1.0
N10 B:0081767 3.5 38.4 1.0
CG B:ASN710 3.5 36.4 1.0
O3 B:SO41769 3.6 73.7 1.0
CD2 B:HIS740 3.6 45.4 1.0
OE2 B:GLU205 3.6 40.1 1.0
C3 B:0081767 3.6 38.0 1.0
C5 B:0081767 3.6 37.5 1.0
C9 B:0081767 3.8 39.1 1.0
S B:SO41769 4.0 74.0 1.0
C4 B:0081767 4.1 37.9 1.0
CZ B:TYR662 4.2 37.5 1.0
CE1 B:HIS740 4.4 44.9 1.0
O4 B:SO41769 4.5 74.1 1.0
CB B:SER630 4.6 46.7 1.0
OG B:SER630 4.6 47.0 1.0
CG2 B:VAL711 4.7 36.1 1.0
CB B:ASN710 4.7 36.4 1.0
CD B:GLU205 4.7 39.8 1.0
CG B:HIS740 4.7 45.8 1.0
CE1 B:TYR662 4.7 37.4 1.0
CZ B:ARG125 4.8 47.5 1.0
C11 B:0081767 4.9 40.2 1.0

Fluorine binding site 3 out of 4 in 2buc

Go back to Fluorine Binding Sites List in 2buc
Fluorine binding site 3 out of 4 in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1767

b:42.3
occ:1.00
 F7 C:0081767 0.0 42.3 1.0
C1 C:0081767 1.3 41.3 1.0
C2 C:0081767 2.4 41.2 1.0
C6 C:0081767 2.4 41.4 1.0
C8 C:0081767 2.8 41.1 1.0
OD1 C:ASN710 3.0 37.0 1.0
OH C:TYR662 3.1 36.9 1.0
NE2 C:HIS740 3.4 44.6 1.0
N10 C:0081767 3.4 41.6 1.0
O2 C:SO41769 3.4 70.7 1.0
NH2 C:ARG125 3.5 48.8 1.0
CG C:ASN710 3.5 36.6 1.0
ND2 C:ASN710 3.5 37.0 1.0
OE2 C:GLU205 3.6 38.6 1.0
CD2 C:HIS740 3.6 45.0 1.0
C3 C:0081767 3.6 41.5 1.0
C5 C:0081767 3.6 41.6 1.0
C9 C:0081767 3.7 42.0 1.0
O4 C:SO41769 3.8 70.8 1.0
S C:SO41769 4.0 70.8 1.0
C4 C:0081767 4.1 41.5 1.0
O1 C:SO41769 4.1 70.7 1.0
CZ C:TYR662 4.1 37.7 1.0
CE1 C:HIS740 4.4 44.7 1.0
CB C:SER630 4.6 46.2 1.0
CE1 C:TYR662 4.6 37.7 1.0
OG C:SER630 4.7 47.1 1.0
CB C:ASN710 4.7 36.4 1.0
CG2 C:VAL711 4.7 36.1 1.0
CD C:GLU205 4.7 38.7 1.0
CG C:HIS740 4.8 45.6 1.0
CZ C:ARG125 4.8 48.8 1.0
C11 C:0081767 4.9 42.8 1.0

Fluorine binding site 4 out of 4 in 2buc

Go back to Fluorine Binding Sites List in 2buc
Fluorine binding site 4 out of 4 in the Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Porcine Dipeptidyl Peptidase IV (CD26) in Complex with A Tetrahydroisoquinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1767

b:50.0
occ:1.00
 F7 D:0081767 0.0 50.0 1.0
C1 D:0081767 1.3 50.2 1.0
C2 D:0081767 2.4 49.9 1.0
C6 D:0081767 2.4 50.5 1.0
C8 D:0081767 2.8 51.2 1.0
OH D:TYR662 3.0 37.6 1.0
OD1 D:ASN710 3.2 36.8 1.0
ND2 D:ASN710 3.4 36.8 1.0
O4 D:SO41769 3.4 66.5 1.0
NE2 D:HIS740 3.4 44.9 1.0
O2 D:SO41769 3.5 66.6 1.0
N10 D:0081767 3.5 52.0 1.0
CG D:ASN710 3.6 36.6 1.0
C3 D:0081767 3.6 50.2 1.0
C5 D:0081767 3.6 50.4 1.0
NH2 D:ARG125 3.7 48.8 1.0
OE2 D:GLU205 3.7 41.1 1.0
CD2 D:HIS740 3.7 45.2 1.0
C9 D:0081767 3.8 52.0 1.0
S D:SO41769 4.0 66.9 1.0
CZ D:TYR662 4.1 37.6 1.0
C4 D:0081767 4.1 50.3 1.0
CB D:SER630 4.4 50.3 1.0
CE1 D:HIS740 4.4 45.1 1.0
OG D:SER630 4.6 50.8 1.0
CG2 D:VAL711 4.6 36.2 1.0
CE1 D:TYR662 4.6 37.6 1.0
O1 D:SO41769 4.8 66.5 1.0
CB D:ASN710 4.8 36.6 1.0
CD D:GLU205 4.8 41.1 1.0
CG D:HIS740 4.8 45.8 1.0
C11 D:0081767 4.9 52.6 1.0
CZ D:ARG125 5.0 49.0 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: Wed Jul 31 13:53:20 2024

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