Atomistry » Fluorine » PDB 3ptm-3qri » 3q8w
Atomistry »
  Fluorine »
    PDB 3ptm-3qri »
      3q8w »

Fluorine in PDB 3q8w: A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex

Enzymatic activity of A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex

All present enzymatic activity of A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex:
3.4.14.5;

Protein crystallography data

The structure of A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex, PDB code: 3q8w was solved by J.O.Lee, D.H.Song, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.47 / 3.64
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 118.412, 124.501, 133.119, 90.00, 90.00, 90.00
R / Rfree (%) 28.2 / 32.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex (pdb code 3q8w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex, PDB code: 3q8w:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3q8w

Go back to Fluorine Binding Sites List in 3q8w
Fluorine binding site 1 out of 6 in the A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:53.6
occ:1.00
FAL A:AZV1 0.0 53.6 1.0
CAK A:AZV1 1.3 54.0 1.0
CAJ A:AZV1 2.4 56.2 1.0
CAM A:AZV1 2.4 53.0 1.0
FAN A:AZV1 2.8 47.8 1.0
CD2 A:TYR631 3.4 52.5 1.0
CE1 A:TYR666 3.6 55.3 1.0
CAO A:AZV1 3.6 54.0 1.0
CAI A:AZV1 3.6 57.4 1.0
CZ A:TYR666 3.7 54.9 1.0
OH A:TYR666 3.7 55.3 1.0
CB A:TYR631 4.0 52.1 1.0
CG A:TYR631 4.0 51.7 1.0
CAP A:AZV1 4.1 55.8 1.0
CE2 A:TYR631 4.2 51.2 1.0
CE2 A:TYR662 4.3 51.2 1.0
CD1 A:TYR666 4.3 54.7 1.0
CH2 A:TRP659 4.4 48.5 1.0
CA A:TYR631 4.4 52.7 1.0
CZ A:TYR662 4.5 49.8 1.0
CE2 A:TYR666 4.5 54.3 1.0
CG2 A:VAL656 4.5 48.2 1.0
OH A:TYR662 4.6 48.8 1.0
CZ3 A:TRP659 4.6 49.3 1.0
N A:TYR631 4.7 53.3 1.0
CD2 A:TYR662 4.8 52.7 1.0
CAH A:AZV1 4.9 61.1 1.0
OH A:TYR547 4.9 61.4 1.0

Fluorine binding site 2 out of 6 in 3q8w

Go back to Fluorine Binding Sites List in 3q8w
Fluorine binding site 2 out of 6 in the A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:47.8
occ:1.00
FAN A:AZV1 0.0 47.8 1.0
CAM A:AZV1 1.3 53.0 1.0
CAO A:AZV1 2.4 54.0 1.0
CAK A:AZV1 2.4 54.0 1.0
FAL A:AZV1 2.8 53.6 1.0
CG2 A:VAL656 3.4 48.2 1.0
CG2 A:VAL711 3.4 44.2 1.0
CAP A:AZV1 3.6 55.8 1.0
CAJ A:AZV1 3.6 56.2 1.0
N A:TYR631 4.0 53.3 1.0
CAI A:AZV1 4.2 57.4 1.0
CE1 A:TYR662 4.2 49.4 1.0
C A:SER630 4.2 53.7 1.0
CZ A:TYR662 4.2 49.8 1.0
CA A:TYR631 4.4 52.7 1.0
OH A:TYR662 4.5 48.8 1.0
CB A:SER630 4.5 55.5 1.0
CD1 A:TYR662 4.6 50.7 1.0
O A:SER630 4.6 52.6 1.0
CA A:SER630 4.7 54.7 1.0
CB A:VAL656 4.7 47.2 1.0
CE2 A:TYR662 4.7 51.2 1.0
FAQ A:AZV1 4.7 57.4 1.0
CB A:TYR631 4.8 52.1 1.0
CB A:VAL711 4.8 44.1 1.0
CG1 A:VAL656 5.0 45.8 1.0

Fluorine binding site 3 out of 6 in 3q8w

Go back to Fluorine Binding Sites List in 3q8w
Fluorine binding site 3 out of 6 in the A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:57.4
occ:1.00
FAQ A:AZV1 0.0 57.4 1.0
CAP A:AZV1 1.3 55.8 1.0
CAO A:AZV1 2.4 54.0 1.0
CAI A:AZV1 2.4 57.4 1.0
CAH A:AZV1 2.9 61.1 1.0
NH2 A:ARG125 3.0 56.9 1.0
OE2 A:GLU205 3.3 50.2 1.0
OXT A:AZV1 3.4 63.5 1.0
CAJ A:AZV1 3.6 56.2 1.0
CAM A:AZV1 3.6 53.0 1.0
CD2 A:HIS740 3.6 52.1 1.0
ND2 A:ASN710 3.7 48.2 1.0
NE2 A:HIS740 3.7 51.2 1.0
CG A:ASN710 3.8 47.5 1.0
NAG A:AZV1 3.9 64.4 1.0
OD1 A:ASN710 3.9 48.3 1.0
CZ A:ARG125 4.0 56.4 1.0
CAF A:AZV1 4.0 64.2 1.0
CAK A:AZV1 4.1 54.0 1.0
OH A:TYR662 4.2 48.8 1.0
C A:AZV1 4.4 65.1 1.0
NH1 A:ARG125 4.5 56.5 1.0
CG A:HIS740 4.5 51.9 1.0
CD A:GLU205 4.5 50.6 1.0
CE1 A:HIS740 4.6 51.0 1.0
CB A:SER630 4.7 55.5 1.0
FAN A:AZV1 4.7 47.8 1.0
CB A:ASN710 4.7 46.6 1.0
O A:AZV1 4.7 63.6 1.0
NE A:ARG125 4.9 56.1 1.0
CAE A:AZV1 4.9 65.9 1.0

Fluorine binding site 4 out of 6 in 3q8w

Go back to Fluorine Binding Sites List in 3q8w
Fluorine binding site 4 out of 6 in the A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:60.3
occ:1.00
FAL B:AZV1 0.0 60.3 1.0
CAK B:AZV1 1.3 59.2 1.0
CAJ B:AZV1 2.3 58.1 1.0
CAM B:AZV1 2.4 58.0 1.0
FAN B:AZV1 2.8 57.8 1.0
NE2 B:HIS740 3.0 51.6 1.0
CG2 B:VAL711 3.2 43.1 1.0
CE1 B:HIS740 3.2 51.7 1.0
CD2 B:HIS740 3.6 51.7 1.0
CAO B:AZV1 3.6 57.5 1.0
OD1 B:ASN710 3.6 45.0 1.0
CAI B:AZV1 3.6 58.5 1.0
CG B:ASN710 3.8 45.7 1.0
ND1 B:HIS740 3.8 52.6 1.0
CB B:SER630 3.9 56.4 1.0
OH B:TYR662 4.0 50.5 1.0
CG B:HIS740 4.0 52.0 1.0
CAP B:AZV1 4.1 58.5 1.0
CB B:ASN710 4.1 45.0 1.0
CE1 B:TYR662 4.3 53.4 1.0
ND2 B:ASN710 4.4 47.1 1.0
CZ B:TYR662 4.4 52.7 1.0
N B:VAL711 4.5 42.7 1.0
CB B:VAL711 4.5 42.6 1.0
CA B:SER630 4.6 55.3 1.0
OXT B:AZV1 4.8 69.7 1.0
OG B:SER630 4.8 58.0 1.0
CAH B:AZV1 4.8 58.1 1.0

Fluorine binding site 5 out of 6 in 3q8w

Go back to Fluorine Binding Sites List in 3q8w
Fluorine binding site 5 out of 6 in the A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:57.8
occ:1.00
FAN B:AZV1 0.0 57.8 1.0
CAM B:AZV1 1.3 58.0 1.0
CAO B:AZV1 2.4 57.5 1.0
CAK B:AZV1 2.4 59.2 1.0
FAL B:AZV1 2.8 60.3 1.0
CG2 B:VAL656 3.4 46.8 1.0
N B:TYR631 3.5 52.1 1.0
CG2 B:VAL711 3.6 43.1 1.0
CAP B:AZV1 3.6 58.5 1.0
CAJ B:AZV1 3.7 58.1 1.0
C B:SER630 3.7 53.5 1.0
CA B:TYR631 3.9 51.6 1.0
CB B:SER630 4.0 56.4 1.0
O B:SER630 4.1 52.8 1.0
CA B:SER630 4.2 55.3 1.0
CAI B:AZV1 4.2 58.5 1.0
CB B:TYR631 4.3 52.4 1.0
OG B:SER630 4.6 58.0 1.0
CE1 B:TYR662 4.7 53.4 1.0
CZ B:TYR662 4.7 52.7 1.0
FAQ B:AZV1 4.7 58.2 1.0
CB B:VAL656 4.8 46.1 1.0
OH B:TYR662 4.8 50.5 1.0
CE1 B:HIS740 4.9 51.7 1.0
NE2 B:HIS740 4.9 51.6 1.0
O B:ALA654 4.9 49.3 1.0
N B:VAL656 5.0 46.7 1.0

Fluorine binding site 6 out of 6 in 3q8w

Go back to Fluorine Binding Sites List in 3q8w
Fluorine binding site 6 out of 6 in the A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of A B-Aminoacyl Containing Thiazolidine Derivative and Dppiv Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:58.2
occ:1.00
FAQ B:AZV1 0.0 58.2 1.0
CAP B:AZV1 1.3 58.5 1.0
CAO B:AZV1 2.3 57.5 1.0
CAI B:AZV1 2.4 58.5 1.0
CAH B:AZV1 2.9 58.1 1.0
OH B:TYR666 3.1 55.4 1.0
OH B:TYR547 3.1 60.5 1.0
CAF B:AZV1 3.2 58.4 1.0
CZ B:TYR666 3.3 54.2 1.0
CE2 B:TYR666 3.5 54.0 1.0
CAJ B:AZV1 3.6 58.1 1.0
CAM B:AZV1 3.6 58.0 1.0
NAG B:AZV1 4.0 55.9 1.0
CAK B:AZV1 4.1 59.2 1.0
CE1 B:TYR666 4.1 53.1 1.0
OAD B:AZV1 4.1 57.5 1.0
CD2 B:TYR631 4.2 52.8 1.0
CD2 B:TYR666 4.3 53.0 1.0
CZ B:TYR547 4.4 61.9 1.0
CAE B:AZV1 4.4 58.9 1.0
CAC B:AZV1 4.7 59.8 1.0
CB B:TYR631 4.7 52.4 1.0
FAN B:AZV1 4.7 57.8 1.0
CD1 B:TYR666 4.9 52.4 1.0
OH B:TYR662 5.0 50.5 1.0
CG B:TYR631 5.0 53.2 1.0

Reference:

W.S.Park, S.K.Kang, M.A.Jun, M.S.Shin, K.Y.Kim, S.D.Rhee, M.A.Bae, M.S.Kim, K.R.Kim, N.S.Kang, S.E.Yoo, J.O.Lee, D.H.Song, P.Silinski, S.E.Schneider, J.H.Ahn, S.S.Kim. Discovery of B-Aminoacyl Containing Thiazolidine Derivatives As Potent and Selective Dipeptidyl Peptidase IV Inhibitors To Be Published.
Page generated: Sun Dec 13 11:53:39 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