Atomistry » Chlorine » PDB 3fzy-3g72 » 3g0c
Atomistry »
  Chlorine »
    PDB 3fzy-3g72 »
      3g0c »

Chlorine in PDB 3g0c: Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1

Enzymatic activity of Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1

All present enzymatic activity of Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1, PDB code: 3g0c was solved by Z.Zhang, M.B.Wallace, J.Feng, J.A.Stafford, S.W.Kaldor, L.Shi, R.J.Skene, K.Aertgeerts, B.Lee, A.Jennings, R.Xu, D.Kassel, D.R.Webb, S.L.Gwaltney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 122.844, 122.774, 145.106, 90.00, 114.68, 90.00
R / Rfree (%) 19.5 / 24.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1 (pdb code 3g0c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1, PDB code: 3g0c:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3g0c

Go back to Chlorine Binding Sites List in 3g0c
Chlorine binding site 1 out of 4 in the Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl800

b:59.2
occ:1.00
 CL20 A:RUF800 0.0 59.2 1.0
C19 A:RUF800 1.7 58.0 1.0
C14 A:RUF800 2.7 57.2 1.0
C18 A:RUF800 2.7 58.2 1.0
C13 A:RUF800 3.0 56.2 1.0
CB A:TYR631 3.8 43.2 1.0
CD1 A:TYR631 3.9 43.3 1.0
C15 A:RUF800 4.0 58.1 1.0
C17 A:RUF800 4.0 58.2 1.0
N A:TYR631 4.0 44.0 1.0
CE2 A:TYR666 4.0 42.5 1.0
CE2 A:TYR662 4.1 38.7 1.0
CG2 A:VAL656 4.2 41.8 1.0
CA A:TYR631 4.2 43.0 1.0
CZ A:TYR666 4.2 42.7 1.0
CZ A:TYR662 4.2 40.0 1.0
OH A:TYR666 4.3 43.7 1.0
OH A:TYR662 4.3 40.5 1.0
CG A:TYR631 4.4 43.2 1.0
CH2 A:TRP659 4.4 41.7 1.0
N12 A:RUF800 4.4 56.0 1.0
C16 A:RUF800 4.5 58.4 1.0
CZ3 A:TRP659 4.5 41.9 1.0
CD2 A:TYR666 4.6 42.1 1.0
CD2 A:TYR662 4.6 39.5 1.0
O23 A:RUF800 4.7 55.1 1.0
C A:SER630 4.7 44.5 1.0
CB A:SER630 4.8 44.6 1.0
C11 A:RUF800 4.8 52.9 1.0
CE1 A:TYR662 4.9 39.4 1.0
CE1 A:TYR666 4.9 41.8 1.0
CE1 A:TYR631 5.0 43.0 1.0

Chlorine binding site 2 out of 4 in 3g0c

Go back to Chlorine Binding Sites List in 3g0c
Chlorine binding site 2 out of 4 in the Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl800

b:59.7
occ:1.00
 CL20 B:RUF800 0.0 59.7 1.0
C19 B:RUF800 1.7 57.5 1.0
C18 B:RUF800 2.7 58.4 1.0
C14 B:RUF800 2.7 57.0 1.0
C13 B:RUF800 3.0 56.1 1.0
CG2 B:VAL656 3.8 41.2 1.0
CE2 B:TYR662 3.8 42.3 1.0
CZ B:TYR662 4.0 42.6 1.0
C17 B:RUF800 4.0 59.0 1.0
C15 B:RUF800 4.0 58.4 1.0
CE2 B:TYR666 4.1 42.0 1.0
N B:TYR631 4.1 41.4 1.0
CH2 B:TRP659 4.2 39.7 1.0
OH B:TYR662 4.2 42.6 1.0
CZ B:TYR666 4.3 42.5 1.0
CB B:TYR631 4.3 40.7 1.0
CD2 B:TYR662 4.3 42.3 1.0
CD1 B:TYR631 4.3 40.3 1.0
CZ3 B:TRP659 4.3 39.8 1.0
CA B:TYR631 4.4 40.8 1.0
OH B:TYR666 4.4 42.3 1.0
N12 B:RUF800 4.5 55.9 1.0
C16 B:RUF800 4.5 59.3 1.0
CE1 B:TYR662 4.5 41.8 1.0
CD2 B:TYR666 4.6 42.1 1.0
C B:SER630 4.7 41.9 1.0
CB B:SER630 4.7 42.2 1.0
C11 B:RUF800 4.8 54.2 1.0
CG B:TYR631 4.8 40.7 1.0
CG B:TYR662 4.8 41.4 1.0
O23 B:RUF800 4.9 55.8 1.0
CD1 B:TYR662 4.9 41.2 1.0
CE1 B:TYR666 4.9 41.9 1.0

Chlorine binding site 3 out of 4 in 3g0c

Go back to Chlorine Binding Sites List in 3g0c
Chlorine binding site 3 out of 4 in the Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl800

b:56.1
occ:1.00
 CL20 C:RUF800 0.0 56.1 1.0
C19 C:RUF800 1.7 54.6 1.0
C18 C:RUF800 2.7 54.9 1.0
C14 C:RUF800 2.7 55.2 1.0
C13 C:RUF800 3.1 54.4 1.0
CE2 C:TYR666 3.7 38.5 1.0
C17 C:RUF800 4.0 55.6 1.0
CE2 C:TYR662 4.0 41.3 1.0
CD1 C:TYR631 4.0 38.5 1.0
C15 C:RUF800 4.0 55.9 1.0
N C:TYR631 4.0 40.6 1.0
CG2 C:VAL656 4.0 42.3 1.0
CZ C:TYR666 4.1 39.7 1.0
CB C:TYR631 4.1 40.1 1.0
CH2 C:TRP659 4.2 40.3 1.0
OH C:TYR666 4.2 39.3 1.0
CA C:TYR631 4.2 40.1 1.0
CZ C:TYR662 4.3 41.2 1.0
CD2 C:TYR666 4.3 38.7 1.0
CZ3 C:TRP659 4.3 40.2 1.0
CD2 C:TYR662 4.4 41.6 1.0
C16 C:RUF800 4.5 56.0 1.0
N12 C:RUF800 4.5 53.8 1.0
OH C:TYR662 4.5 42.4 1.0
CG C:TYR631 4.5 39.2 1.0
C C:SER630 4.7 41.2 1.0
O23 C:RUF800 4.8 55.9 1.0
CE1 C:TYR662 4.9 41.7 1.0
C11 C:RUF800 4.9 54.3 1.0
CB C:SER630 4.9 41.5 1.0
CE1 C:TYR666 5.0 39.5 1.0
CG C:TYR662 5.0 41.9 1.0

Chlorine binding site 4 out of 4 in 3g0c

Go back to Chlorine Binding Sites List in 3g0c
Chlorine binding site 4 out of 4 in the Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Dipeptidyl Peptidase IV in Complex with A Pyrimidinedione Inhibitor 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl800

b:55.1
occ:1.00
 CL20 D:RUF800 0.0 55.1 1.0
C19 D:RUF800 1.7 54.7 1.0
C18 D:RUF800 2.7 54.1 1.0
C14 D:RUF800 2.7 54.3 1.0
C13 D:RUF800 3.1 53.8 1.0
CE2 D:TYR666 3.7 39.4 1.0
CD1 D:TYR631 3.7 38.9 1.0
CB D:TYR631 3.8 39.6 1.0
C17 D:RUF800 4.0 54.6 1.0
C15 D:RUF800 4.0 55.3 1.0
CE2 D:TYR662 4.0 40.7 1.0
N D:TYR631 4.1 41.1 1.0
CZ D:TYR666 4.1 39.6 1.0
CA D:TYR631 4.2 40.5 1.0
CG2 D:VAL656 4.2 42.4 1.0
CH2 D:TRP659 4.2 43.7 1.0
CD2 D:TYR666 4.2 39.3 1.0
CG D:TYR631 4.3 38.8 1.0
CZ D:TYR662 4.3 41.5 1.0
OH D:TYR666 4.3 40.0 1.0
CZ3 D:TRP659 4.3 43.4 1.0
OH D:TYR662 4.5 42.6 1.0
CD2 D:TYR662 4.5 40.9 1.0
N12 D:RUF800 4.5 54.1 1.0
C16 D:RUF800 4.5 54.8 1.0
O23 D:RUF800 4.8 53.4 1.0
CE1 D:TYR631 4.8 39.0 1.0
CE1 D:TYR662 4.9 40.9 1.0
C D:SER630 4.9 41.3 1.0
CE1 D:TYR666 5.0 38.5 1.0
C11 D:RUF800 5.0 51.8 1.0
CB D:SER630 5.0 41.4 1.0

Reference:

Z.Zhang, M.B.Wallace, J.Feng, J.A.Stafford, R.J.Skene, L.Shi, B.Lee, K.Aertgeerts, A.Jennings, R.Xu, D.B.Kassel, S.W.Kaldor, M.Navre, D.R.Webb, S.L.Gwaltney. Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV. J.Med.Chem. V. 54 510 2011.
ISSN: ISSN 0022-2623
PubMed: 21186796
DOI: 10.1021/JM101016W
Page generated: Fri Jul 11 05:24:28 2025

Last articles

Mn in 2V3Z
Mn in 2VBE
Mn in 2V8J
Mn in 2QVW
Mn in 2V3Y
Mn in 2V3X
Mn in 2V09
Mn in 2V0S
Mn in 2UYB
Mn in 2UYA
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy