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Fluorine in PDB 2ole: Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives

Enzymatic activity of Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives

All present enzymatic activity of Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives, PDB code: 2ole was solved by S.S.Kim, J.H.Ahn, J.O.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 65.858, 126.545, 112.137, 90.00, 99.64, 90.00
R / Rfree (%) 21.6 / 25.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives (pdb code 2ole). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives, PDB code: 2ole:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2ole

Go back to Fluorine Binding Sites List in 2ole
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives


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 Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:25.5
occ:1.00
 FAB A:KR21001 0.0 25.5 1.0
CAC A:KR21001 1.3 25.7 1.0
CAH A:KR21001 2.4 25.4 1.0
CAD A:KR21001 2.4 25.1 1.0
FAI A:KR21001 2.9 24.4 1.0
OH A:TYR666 3.3 19.4 1.0
CD2 A:TYR631 3.3 21.3 1.0
CZ A:TYR666 3.4 17.5 1.0
CE1 A:TYR666 3.4 17.4 1.0
CAG A:KR21001 3.6 27.7 1.0
CAE A:KR21001 3.6 25.8 1.0
CB A:TYR631 3.8 18.4 1.0
CG A:TYR631 4.1 17.2 1.0
CAF A:KR21001 4.1 27.0 1.0
CE2 A:TYR666 4.2 15.4 1.0
CH2 A:TRP659 4.2 14.6 1.0
CD1 A:TYR666 4.2 15.2 1.0
CA A:TYR631 4.3 17.2 1.0
CE2 A:TYR631 4.3 24.1 1.0
CE2 A:TYR662 4.4 19.5 1.0
N A:TYR631 4.4 17.8 1.0
OH A:TYR547 4.5 16.6 1.0
CZ3 A:TRP659 4.6 16.2 1.0
OG A:SER630 4.6 15.7 1.0
CAK A:KR21001 4.8 29.4 1.0
CZ A:TYR662 4.8 20.4 1.0
CG2 A:VAL656 4.8 10.8 1.0
CD2 A:TYR662 4.8 17.2 1.0
CD2 A:TYR666 4.9 16.1 1.0
CG A:TYR666 4.9 14.9 1.0

Fluorine binding site 2 out of 6 in 2ole

Go back to Fluorine Binding Sites List in 2ole
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives


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 Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:24.4
occ:1.00
 FAI A:KR21001 0.0 24.4 1.0
CAD A:KR21001 1.3 25.1 1.0
CAE A:KR21001 2.3 25.8 1.0
CAC A:KR21001 2.4 25.7 1.0
FAB A:KR21001 2.9 25.5 1.0
OG A:SER630 3.3 15.7 1.0
CG2 A:VAL656 3.4 10.8 1.0
CG2 A:VAL711 3.4 13.7 1.0
CAF A:KR21001 3.6 27.0 1.0
CAH A:KR21001 3.6 25.4 1.0
N A:TYR631 3.8 17.8 1.0
C A:SER630 4.0 16.5 1.0
CAG A:KR21001 4.1 27.7 1.0
CZ A:TYR662 4.2 20.4 1.0
CE1 A:TYR662 4.3 16.6 1.0
CA A:SER630 4.3 15.6 1.0
CA A:TYR631 4.3 17.2 1.0
CB A:SER630 4.4 13.9 1.0
O A:SER630 4.4 17.2 1.0
OH A:TYR662 4.5 24.3 1.0
CB A:VAL656 4.5 15.0 1.0
CE2 A:TYR662 4.6 19.5 1.0
NE2 A:HIS740 4.7 22.1 1.0
FAJ A:KR21001 4.7 33.3 1.0
CD1 A:TYR662 4.7 15.2 1.0
CE1 A:HIS740 4.7 20.5 1.0
CB A:VAL711 4.8 16.8 1.0
CB A:TYR631 4.8 18.4 1.0
CD2 A:TYR662 5.0 17.2 1.0
N A:VAL656 5.0 19.6 1.0

Fluorine binding site 3 out of 6 in 2ole

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Fluorine binding site 3 out of 6 in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives


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 Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:33.3
occ:1.00
 FAJ A:KR21001 0.0 33.3 1.0
CAF A:KR21001 1.3 27.0 1.0
CAE A:KR21001 2.3 25.8 1.0
CAG A:KR21001 2.4 27.7 1.0
CAK A:KR21001 2.8 29.4 1.0
NH2 A:ARG125 3.2 19.6 1.0
ND2 A:ASN710 3.3 24.0 1.0
OE2 A:GLU205 3.3 18.8 1.0
NE2 A:HIS740 3.4 22.1 1.0
CD2 A:HIS740 3.5 14.9 1.0
O A:HOH1194 3.5 29.9 1.0
CAD A:KR21001 3.6 25.1 1.0
CAH A:KR21001 3.6 25.4 1.0
CG A:ASN710 3.8 23.0 1.0
OH A:TYR662 3.8 24.3 1.0
OD1 A:ASN710 3.8 22.7 1.0
OG A:SER630 3.9 15.7 1.0
CAC A:KR21001 4.1 25.7 1.0
CBA A:KR21001 4.3 60.9 1.0
CAL A:KR21001 4.3 32.7 1.0
CD A:GLU205 4.5 20.0 1.0
CZ A:ARG125 4.5 18.1 1.0
CE1 A:HIS740 4.6 20.5 1.0
CG A:HIS740 4.6 15.2 1.0
FAI A:KR21001 4.7 24.4 1.0
NAM A:KR21001 4.8 33.5 1.0
CAZ A:KR21001 4.9 58.3 1.0
CB A:ASN710 4.9 19.0 1.0
CZ A:TYR662 4.9 20.4 1.0

Fluorine binding site 4 out of 6 in 2ole

Go back to Fluorine Binding Sites List in 2ole
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives


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 Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1002

b:24.1
occ:1.00
 FAB B:KR21002 0.0 24.1 1.0
CAC B:KR21002 1.3 28.6 1.0
CAH B:KR21002 2.4 25.5 1.0
CAD B:KR21002 2.4 28.0 1.0
FAI B:KR21002 2.9 27.5 1.0
CD2 B:TYR631 3.4 21.8 1.0
CE1 B:TYR666 3.5 12.8 1.0
OH B:TYR666 3.6 17.9 1.0
CZ B:TYR666 3.6 16.2 1.0
CAE B:KR21002 3.6 29.3 1.0
CAG B:KR21002 3.6 31.1 1.0
CB B:TYR631 3.9 16.3 1.0
CAF B:KR21002 4.1 28.0 1.0
CG B:TYR631 4.2 19.0 1.0
CH2 B:TRP659 4.2 13.8 1.0
CE2 B:TYR662 4.2 14.7 1.0
CD1 B:TYR666 4.2 15.0 1.0
CA B:TYR631 4.3 17.4 1.0
CE2 B:TYR631 4.4 24.6 1.0
CE2 B:TYR666 4.4 16.2 1.0
N B:TYR631 4.4 16.2 1.0
CG2 B:VAL656 4.5 9.7 1.0
CZ3 B:TRP659 4.5 10.0 1.0
CZ B:TYR662 4.6 17.7 1.0
CD2 B:TYR662 4.6 14.2 1.0
OG B:SER630 4.7 14.3 1.0
OH B:TYR547 4.7 17.6 1.0
OH B:TYR662 4.8 15.1 1.0
CAK B:KR21002 4.8 31.2 1.0
CG B:TYR666 5.0 16.4 1.0

Fluorine binding site 5 out of 6 in 2ole

Go back to Fluorine Binding Sites List in 2ole
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1002

b:27.5
occ:1.00
 FAI B:KR21002 0.0 27.5 1.0
CAD B:KR21002 1.3 28.0 1.0
CAE B:KR21002 2.3 29.3 1.0
CAC B:KR21002 2.4 28.6 1.0
FAB B:KR21002 2.9 24.1 1.0
CG2 B:VAL711 3.2 16.3 1.0
CG2 B:VAL656 3.3 9.7 1.0
OG B:SER630 3.3 14.3 1.0
CAF B:KR21002 3.6 28.0 1.0
CAH B:KR21002 3.6 25.5 1.0
N B:TYR631 3.9 16.2 1.0
C B:SER630 4.0 14.9 1.0
CAG B:KR21002 4.1 31.1 1.0
CZ B:TYR662 4.2 17.7 1.0
CA B:SER630 4.2 14.2 1.0
CE1 B:TYR662 4.2 14.4 1.0
CB B:SER630 4.3 14.9 1.0
OH B:TYR662 4.4 15.1 1.0
O B:SER630 4.4 16.9 1.0
NE2 B:HIS740 4.5 17.9 1.0
CA B:TYR631 4.5 17.4 1.0
CE1 B:HIS740 4.6 16.5 1.0
CB B:VAL656 4.6 15.0 1.0
CB B:VAL711 4.6 16.6 1.0
CE2 B:TYR662 4.6 14.7 1.0
CD1 B:TYR662 4.7 14.8 1.0
FAJ B:KR21002 4.7 32.5 1.0
CG1 B:VAL711 4.9 14.9 1.0
N B:VAL656 5.0 16.8 1.0
O B:ALA654 5.0 18.0 1.0

Fluorine binding site 6 out of 6 in 2ole

Go back to Fluorine Binding Sites List in 2ole
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Dipeptidyl Peptidase IV (Dppiv) Complex with Cyclic Hydrazine Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1002

b:32.5
occ:1.00
 FAJ B:KR21002 0.0 32.5 1.0
CAF B:KR21002 1.3 28.0 1.0
CAE B:KR21002 2.4 29.3 1.0
CAG B:KR21002 2.4 31.1 1.0
CAK B:KR21002 2.8 31.2 1.0
NH2 B:ARG125 3.0 14.9 1.0
O B:HOH1122 3.1 22.1 1.0
O B:HOH1026 3.3 22.1 1.0
ND2 B:ASN710 3.4 24.3 1.0
OE2 B:GLU205 3.4 17.7 1.0
CD2 B:HIS740 3.4 14.8 1.0
NE2 B:HIS740 3.5 17.9 1.0
CAH B:KR21002 3.6 25.5 1.0
CAD B:KR21002 3.6 28.0 1.0
OG B:SER630 3.8 14.3 1.0
CG B:ASN710 4.0 24.1 1.0
OH B:TYR662 4.0 15.1 1.0
OD1 B:ASN710 4.1 28.4 1.0
CAC B:KR21002 4.1 28.6 1.0
CAL B:KR21002 4.3 36.3 1.0
CZ B:ARG125 4.3 18.4 1.0
CBC B:KR21002 4.5 63.5 1.0
CD B:GLU205 4.6 15.9 1.0
CG B:HIS740 4.6 12.2 1.0
CE1 B:HIS740 4.6 16.5 1.0
FAI B:KR21002 4.7 27.5 1.0
NAM B:KR21002 4.8 39.1 1.0
NH1 B:ARG125 5.0 15.3 1.0
CB B:SER630 5.0 14.9 1.0
O B:HOH1049 5.0 15.3 1.0

Reference:

J.H.Ahn, M.S.Shin, M.A.Jun, S.H.Jung, S.K.Kang, K.R.Kim, S.D.Rhee, N.S.Kang, S.Y.Kim, S.K.Sohn, S.G.Kim, M.S.Jin, J.O.Lee, H.G.Cheon, S.S.Kim. Synthesis, Biological Evaluation and Structural Determination of Beta-Aminoacyl-Containing Cyclic Hydrazine Derivatives As Dipeptidyl Peptidase IV (Dpp-IV) Inhibitors Bioorg.Med.Chem.Lett. V. 17 2622 2007.
ISSN: ISSN 0960-894X
PubMed: 17331715
DOI: 10.1016/J.BMCL.2007.01.111
Page generated: Wed Jul 31 15:23:55 2024

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