Atomistry » Bromine » PDB 4d4j-4g6v » 4g1f
Atomistry »
  Bromine »
    PDB 4d4j-4g6v »
      4g1f »

Bromine in PDB 4g1f: Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue

Enzymatic activity of Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue

All present enzymatic activity of Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue, PDB code: 4g1f was solved by R.J.Skene, S.L.Gwaltney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 121.622, 121.362, 143.257, 90.00, 114.63, 90.00
R / Rfree (%) 20.7 / 25.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue (pdb code 4g1f). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue, PDB code: 4g1f:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 4g1f

Go back to Bromine Binding Sites List in 4g1f
Bromine binding site 1 out of 4 in the Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br800

b:39.4
occ:1.00
BR1 A:0WG800 0.0 39.4 1.0
C16 A:0WG800 1.9 32.8 1.0
C15 A:0WG800 2.8 31.9 1.0
C11 A:0WG800 2.9 31.5 1.0
C10 A:0WG800 3.1 30.1 1.0
O A:HOH955 3.3 31.4 1.0
C18 A:0WG800 3.5 29.0 1.0
OD1 A:ASN710 3.6 19.5 1.0
NH2 A:ARG125 3.6 27.9 1.0
NE2 A:HIS740 3.6 22.1 1.0
O20 A:0WG800 3.7 26.0 1.0
C7 A:0WG800 3.7 29.9 1.0
N9 A:0WG800 3.8 26.1 1.0
C19 A:0WG800 3.8 27.6 1.0
CD2 A:HIS740 3.8 21.6 1.0
CB A:SER630 3.9 19.6 1.0
OH A:TYR662 4.0 20.9 1.0
OG A:SER630 4.0 19.6 1.0
C14 A:0WG800 4.1 30.1 1.0
OE1 A:GLU205 4.2 24.0 1.0
O A:HOH956 4.2 37.9 1.0
C12 A:0WG800 4.2 30.9 1.0
C8 A:0WG800 4.2 28.1 1.0
CG A:ASN710 4.4 19.3 1.0
C3 A:0WG800 4.4 29.9 1.0
C5 A:0WG800 4.6 30.9 1.0
C13 A:0WG800 4.7 30.8 1.0
ND2 A:ASN710 4.7 19.8 1.0
N21 A:0WG800 4.8 28.0 1.0
CE1 A:HIS740 4.8 22.4 1.0
N4 A:0WG800 4.8 30.7 1.0
CZ A:ARG125 4.9 28.6 1.0

Bromine binding site 2 out of 4 in 4g1f

Go back to Bromine Binding Sites List in 4g1f
Bromine binding site 2 out of 4 in the Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br800

b:46.9
occ:1.00
BR1 B:0WG800 0.0 46.9 1.0
C16 B:0WG800 1.9 36.5 1.0
C15 B:0WG800 2.8 35.1 1.0
C11 B:0WG800 2.9 34.5 1.0
O B:HOH958 3.1 30.4 1.0
C10 B:0WG800 3.1 32.2 1.0
NE2 B:HIS740 3.5 21.7 1.0
C18 B:0WG800 3.5 32.0 1.0
N9 B:0WG800 3.7 26.8 1.0
O20 B:0WG800 3.7 31.9 1.0
CD2 B:HIS740 3.7 21.6 1.0
C7 B:0WG800 3.8 30.7 1.0
NH2 B:ARG125 3.8 30.7 1.0
OG B:SER630 3.8 21.6 1.0
CB B:SER630 3.8 22.4 1.0
C19 B:0WG800 3.8 32.0 1.0
OH B:TYR662 4.0 27.1 1.0
OD1 B:ASN710 4.0 20.1 1.0
C14 B:0WG800 4.1 34.3 1.0
OE1 B:GLU205 4.2 29.6 1.0
C12 B:0WG800 4.2 33.8 1.0
C8 B:0WG800 4.2 28.7 1.0
ND2 B:ASN710 4.3 21.2 1.0
CG B:ASN710 4.4 20.4 1.0
C3 B:0WG800 4.5 32.1 1.0
CE1 B:HIS740 4.5 21.8 1.0
C5 B:0WG800 4.6 31.6 1.0
C13 B:0WG800 4.7 33.5 1.0
N21 B:0WG800 4.8 32.7 1.0
N4 B:0WG800 4.9 32.3 1.0
CG B:HIS740 4.9 21.5 1.0

Bromine binding site 3 out of 4 in 4g1f

Go back to Bromine Binding Sites List in 4g1f
Bromine binding site 3 out of 4 in the Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br800

b:41.2
occ:1.00
BR1 C:0WG800 0.0 41.2 1.0
C16 C:0WG800 1.9 32.5 1.0
C15 C:0WG800 2.8 32.1 1.0
C11 C:0WG800 2.9 31.3 1.0
C10 C:0WG800 3.1 30.7 1.0
O C:HOH902 3.3 13.7 1.0
NH2 C:ARG125 3.5 27.0 1.0
NE2 C:HIS740 3.5 25.6 1.0
C18 C:0WG800 3.6 30.7 1.0
OD1 C:ASN710 3.6 21.4 1.0
N9 C:0WG800 3.7 26.5 1.0
O20 C:0WG800 3.7 31.1 1.0
C7 C:0WG800 3.8 30.0 1.0
CD2 C:HIS740 3.8 25.4 1.0
C19 C:0WG800 3.9 31.2 1.0
OG C:SER630 3.9 21.8 1.0
CB C:SER630 4.0 21.7 1.0
OH C:TYR662 4.0 23.9 1.0
OE1 C:GLU205 4.1 31.5 1.0
C14 C:0WG800 4.2 31.4 1.0
C12 C:0WG800 4.2 30.2 1.0
C8 C:0WG800 4.2 28.1 1.0
CG C:ASN710 4.4 20.9 1.0
C3 C:0WG800 4.5 30.7 1.0
CE1 C:HIS740 4.6 25.4 1.0
C5 C:0WG800 4.6 30.4 1.0
CZ C:ARG125 4.6 27.7 1.0
C13 C:0WG800 4.7 30.5 1.0
ND2 C:ASN710 4.7 20.2 1.0
N21 C:0WG800 4.9 31.3 1.0
N4 C:0WG800 4.9 30.5 1.0
CG C:HIS740 5.0 25.5 1.0

Bromine binding site 4 out of 4 in 4g1f

Go back to Bromine Binding Sites List in 4g1f
Bromine binding site 4 out of 4 in the Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Dipeptidyl Peptidase IV in Complex with A Pyridopyrimidinedione Analogue within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br800

b:45.5
occ:1.00
BR1 D:0WG800 0.0 45.5 1.0
C16 D:0WG800 1.9 36.4 1.0
C15 D:0WG800 2.8 34.7 1.0
C11 D:0WG800 2.9 34.6 1.0
O D:HOH901 3.0 15.9 1.0
C10 D:0WG800 3.1 32.4 1.0
C18 D:0WG800 3.6 31.5 1.0
NE2 D:HIS740 3.6 23.8 1.0
C7 D:0WG800 3.7 31.4 1.0
NH2 D:ARG125 3.7 24.8 1.0
O20 D:0WG800 3.8 30.8 1.0
CD2 D:HIS740 3.8 23.4 1.0
N9 D:0WG800 3.8 29.6 1.0
OG D:SER630 3.8 26.1 1.0
CB D:SER630 3.9 26.0 1.0
C19 D:0WG800 3.9 30.9 1.0
OH D:TYR662 3.9 25.3 1.0
C14 D:0WG800 4.1 34.6 1.0
OD1 D:ASN710 4.1 25.3 1.0
C8 D:0WG800 4.1 30.1 1.0
C12 D:0WG800 4.2 34.5 1.0
ND2 D:ASN710 4.2 24.7 1.0
OE1 D:GLU205 4.3 25.0 1.0
CG D:ASN710 4.3 24.6 1.0
C3 D:0WG800 4.5 31.6 1.0
C5 D:0WG800 4.6 31.5 1.0
C13 D:0WG800 4.7 35.1 1.0
CE1 D:HIS740 4.7 23.5 1.0
CG D:HIS740 4.9 23.3 1.0
N4 D:0WG800 4.9 31.8 1.0
N21 D:0WG800 4.9 30.7 1.0
CZ D:TYR662 4.9 25.1 1.0
CZ D:ARG125 5.0 25.0 1.0

Reference:

B.Lam, Z.Zhang, J.A.Stafford, R.J.Skene, L.Shi, S.L.Gwaltney. Structure-Based Design of Pyridopyrimidinediones As Dipeptidyl Peptidase IV Inhibitors. Bioorg.Med.Chem.Lett. V. 22 6628 2012.
ISSN: ISSN 0960-894X
PubMed: 23025999
DOI: 10.1016/J.BMCL.2012.08.110
Page generated: Sat Dec 12 02:19:27 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