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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

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