Atomistry » Bromine » PDB 6yod-7akh » 7a3i
Atomistry »
  Bromine »
    PDB 6yod-7akh »
      7a3i »

Bromine in PDB 7a3i: Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375

Enzymatic activity of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375, PDB code: 7a3i was solved by B.H.Ross, R.Huber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.33 / 2.80
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 163.649, 252.318, 259.962, 90, 90, 90
R / Rfree (%) 21.7 / 24.1

Other elements in 7a3i:

The structure of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 also contains other interesting chemical elements:

Sodium (Na) 3 atoms
Chlorine (Cl) 3 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 (pdb code 7a3i). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375, PDB code: 7a3i:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 7a3i

Go back to Bromine Binding Sites List in 7a3i
Bromine binding site 1 out of 6 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375


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 DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br902

b:114.3
occ:1.00
BR1 A:QXH902 0.0 114.3 1.0
C26 A:QXH902 1.9 97.6 1.0
C25 A:QXH902 2.8 95.1 1.0
C27 A:QXH902 2.9 94.4 1.0
CD1 A:LEU881 3.4 65.3 1.0
CD2 A:LEU880 3.6 63.3 1.0
CB A:ARG688 3.8 66.1 1.0
CG A:GLU877 4.1 71.7 1.0
C24 A:QXH902 4.2 90.8 1.0
C28 A:QXH902 4.2 90.5 1.0
CA A:GLU877 4.3 65.5 1.0
O A:GLU877 4.3 65.9 1.0
CG A:ARG688 4.3 68.0 1.0
CB A:GLU877 4.3 69.1 1.0
CG A:LEU880 4.5 62.5 1.0
CB A:LEU880 4.6 61.6 1.0
O A:ARG688 4.6 62.0 1.0
C23 A:QXH902 4.7 87.7 1.0
C A:GLU877 4.8 63.6 1.0
CD A:ARG688 4.9 68.6 1.0
CG A:LEU881 4.9 65.5 1.0
CG A:LEU692 5.0 59.2 1.0

Bromine binding site 2 out of 6 in 7a3i

Go back to Bromine Binding Sites List in 7a3i
Bromine binding site 2 out of 6 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375


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 DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br902

b:160.0
occ:1.00
BR2 A:QXH902 0.0 160.0 1.0
C44 A:QXH902 1.9 153.3 1.0
C43 A:QXH902 2.8 149.7 1.0
C45 A:QXH902 2.9 155.4 1.0
O A:PRO861 3.2 95.8 1.0
OG A:SER872 3.9 125.2 1.0
CD A:PRO861 3.9 83.2 1.0
N A:PRO861 4.0 83.9 1.0
C A:PRO861 4.1 94.0 1.0
C42 A:QXH902 4.1 148.2 1.0
C46 A:QXH902 4.2 152.0 1.0
C A:TYR860 4.4 78.3 1.0
CA A:PRO861 4.6 87.6 1.0
CA A:TYR860 4.6 73.0 1.0
C41 A:QXH902 4.7 144.3 1.0
C A:GLN862 4.8 100.8 1.0
CB A:SER872 4.8 123.8 1.0
CG A:PRO861 4.9 83.1 1.0
O A:TYR860 5.0 78.7 1.0

Bromine binding site 3 out of 6 in 7a3i

Go back to Bromine Binding Sites List in 7a3i
Bromine binding site 3 out of 6 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375


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 DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br902

b:173.3
occ:1.00
BR1 B:QXH902 0.0 173.3 1.0
C26 B:QXH902 1.9 161.4 1.0
C25 B:QXH902 2.8 155.8 1.0
C27 B:QXH902 2.9 163.2 1.0
O B:PRO861 3.3 83.7 1.0
OG B:SER872 3.7 146.6 1.0
OG C:SER846 3.8 67.0 1.0
C24 B:QXH902 4.1 152.8 1.0
O C:SER846 4.1 55.0 1.0
CD B:PRO861 4.1 71.7 1.0
CA C:SER846 4.2 61.7 1.0
C28 B:QXH902 4.2 158.3 1.0
C B:PRO861 4.3 83.3 1.0
CG1 C:VAL849 4.3 60.7 1.0
N B:PRO861 4.4 72.2 1.0
CB C:VAL849 4.4 60.6 1.0
CB B:SER872 4.5 142.3 1.0
CB C:SER846 4.6 63.1 1.0
C C:SER846 4.7 59.9 1.0
C B:TYR860 4.7 65.9 1.0
C23 B:QXH902 4.7 149.3 1.0
C B:GLN862 4.9 90.9 1.0
CA B:PRO861 4.9 77.3 1.0
CA B:TYR860 4.9 63.7 1.0
CG C:ARG850 5.0 82.4 1.0
NE C:ARG850 5.0 96.3 1.0
CG2 C:VAL849 5.0 61.1 1.0

Bromine binding site 4 out of 6 in 7a3i

Go back to Bromine Binding Sites List in 7a3i
Bromine binding site 4 out of 6 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375


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 DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br902

b:120.3
occ:1.00
BR2 B:QXH902 0.0 120.3 1.0
C44 B:QXH902 1.9 99.1 1.0
C43 B:QXH902 2.9 95.3 1.0
C45 B:QXH902 2.9 96.1 1.0
CD1 B:LEU881 3.4 66.2 1.0
CD2 B:LEU880 3.6 65.2 1.0
CB B:ARG688 3.9 62.3 1.0
CG B:LEU880 4.1 63.5 1.0
C42 B:QXH902 4.2 90.9 1.0
C46 B:QXH902 4.2 93.4 1.0
O B:ARG688 4.5 63.1 1.0
CB B:LEU880 4.5 62.1 1.0
O B:GLU877 4.5 66.1 1.0
CG B:ARG688 4.5 63.7 1.0
CA B:GLU877 4.6 67.8 1.0
CG B:GLU877 4.6 75.9 1.0
C41 B:QXH902 4.7 90.7 1.0
CB B:GLU877 4.8 72.6 1.0
CG B:LEU692 4.8 62.0 1.0
CD2 B:LEU692 4.8 63.5 1.0
CG B:LEU881 4.9 65.6 1.0
CD1 B:LEU692 4.9 62.1 1.0
C B:ARG688 5.0 62.6 1.0

Bromine binding site 5 out of 6 in 7a3i

Go back to Bromine Binding Sites List in 7a3i
Bromine binding site 5 out of 6 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br902

b:112.6
occ:1.00
BR1 C:QXH902 0.0 112.6 1.0
C26 C:QXH902 1.9 94.0 1.0
C27 C:QXH902 2.8 91.5 1.0
C25 C:QXH902 2.9 89.5 1.0
CD1 C:LEU881 3.3 62.9 1.0
CD2 C:LEU880 3.8 62.9 1.0
CB C:ARG688 3.8 63.0 1.0
C28 C:QXH902 4.1 90.0 1.0
C24 C:QXH902 4.2 87.3 1.0
CG C:GLU877 4.3 73.2 1.0
CG C:LEU880 4.3 63.7 1.0
CG C:ARG688 4.4 64.0 1.0
CA C:GLU877 4.4 66.0 1.0
CB C:GLU877 4.5 69.5 1.0
O C:GLU877 4.5 62.4 1.0
O C:ARG688 4.5 61.0 1.0
CB C:LEU880 4.6 63.1 1.0
C23 C:QXH902 4.7 87.2 1.0
CG C:LEU692 4.8 63.0 1.0
CG C:LEU881 4.8 63.4 1.0
CD1 C:LEU692 4.9 62.5 1.0
CD C:ARG688 4.9 64.8 1.0
C C:ARG688 5.0 60.7 1.0
C C:GLU877 5.0 63.5 1.0

Bromine binding site 6 out of 6 in 7a3i

Go back to Bromine Binding Sites List in 7a3i
Bromine binding site 6 out of 6 in the Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of DPP8 in Complex with A 4-Oxo-B-Lactam Based Inhibitor, LMC375 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br902

b:183.4
occ:1.00
BR2 C:QXH902 0.0 183.4 1.0
C44 C:QXH902 1.9 171.3 1.0
C43 C:QXH902 2.8 167.7 1.0
C45 C:QXH902 2.9 170.2 1.0
O C:PRO861 3.2 92.9 1.0
NH1 B:ARG850 3.4 103.6 1.0
CD C:PRO861 3.9 84.2 1.0
OG C:SER872 3.9 134.9 1.0
N C:PRO861 4.1 86.0 1.0
C42 C:QXH902 4.1 164.4 1.0
CG1 B:VAL849 4.1 64.3 1.0
CA B:SER846 4.2 63.4 1.0
C C:PRO861 4.2 92.8 1.0
C46 C:QXH902 4.2 164.9 1.0
OG B:SER846 4.2 65.0 1.0
CZ B:ARG850 4.3 100.9 1.0
O B:SER846 4.4 64.7 1.0
CB B:VAL849 4.4 64.1 1.0
C C:TYR860 4.4 79.7 1.0
CB B:SER846 4.5 62.9 1.0
CA C:TYR860 4.6 74.6 1.0
CA C:PRO861 4.6 88.5 1.0
C41 C:QXH902 4.7 158.7 1.0
NH2 B:ARG850 4.7 99.4 1.0
C B:SER846 4.8 63.4 1.0
CB C:SER872 4.8 132.5 1.0
CG C:PRO861 4.9 85.0 1.0
CG2 B:VAL849 5.0 64.9 1.0

Reference:

L.Fehr, L.A.R.Carvalho, B.H.Ross, K.Lum, A.C.Vieira, R.Kiefersauer, R.Geiss-Friedlander, M.Kaiser, T.Rodrigues, S.D.Lucas, B.F.Cravatt, R.Huber, R.Moreira. Discovery and Development of 4-Oxo-Beta-Lactams As Novel Inhibitors of Dipeptidyl Peptidases 8 and 9 To Be Published.
Page generated: Thu Jul 11 03:22:56 2024

Last articles

As in 6BHL
As in 6CX6
As in 6CXZ
As in 6BH7
As in 6BDR
As in 6B4X
As in 6BDP
As in 5ZM5
As in 6B4Z
As in 6B4W
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy