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Chlorine in PDB 7a3k: Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1

Enzymatic activity of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1

All present enzymatic activity of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1, PDB code: 7a3k 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) 49.05 / 2.65
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 163.264, 250.38, 261.202, 90, 90, 90
R / Rfree (%) 21.7 / 24.4

Other elements in 7a3k:

The structure of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 also contains other interesting chemical elements:

Bromine (Br) 3 atoms
Sodium (Na) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 (pdb code 7a3k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1, PDB code: 7a3k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7a3k

Go back to Chlorine Binding Sites List in 7a3k
Chlorine binding site 1 out of 8 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


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 DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl902

b:110.0
occ:1.00
 OH C:TYR557 3.1 71.8 1.0
CE1 C:TYR557 3.7 72.6 1.0
CZ C:TYR557 3.8 71.8 1.0
CD1 C:PHE456 4.1 74.4 1.0
CE1 C:PHE456 4.2 73.7 1.0
OE1 C:GLU465 4.2 94.2 1.0
CD C:ARG536 4.5 100.9 1.0
CG C:ARG536 4.7 97.8 1.0
CG C:PHE456 4.8 73.9 1.0
CZ C:PHE456 4.8 73.9 1.0
O C:GLU533 4.9 86.5 1.0
CD1 C:TYR557 5.0 73.4 1.0

Chlorine binding site 2 out of 8 in 7a3k

Go back to Chlorine Binding Sites List in 7a3k
Chlorine binding site 2 out of 8 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


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 DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl903

b:87.6
occ:1.00
 CD2 C:TYR720 4.1 69.1 1.0
CE2 C:TYR720 4.1 69.1 1.0
CG C:TYR720 4.4 69.4 1.0
CZ C:TYR720 4.4 69.1 1.0
O C:GLN801 4.4 73.0 1.0
CD1 C:TYR720 4.6 69.1 1.0
CE1 C:TYR720 4.6 69.2 1.0

Chlorine binding site 3 out of 8 in 7a3k

Go back to Chlorine Binding Sites List in 7a3k
Chlorine binding site 3 out of 8 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


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 DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl904

b:94.7
occ:1.00
 CD2 C:TRP132 3.8 76.7 1.0
CE2 C:TRP132 3.9 76.2 1.0
CE3 C:TRP132 4.0 76.6 1.0
CZ2 C:TRP132 4.2 75.9 1.0
CG C:TRP132 4.2 76.5 1.0
CZ3 C:TRP132 4.3 76.2 1.0
NE1 C:TRP132 4.3 75.5 1.0
CH2 C:TRP132 4.4 75.7 1.0
CD1 C:TRP132 4.5 75.7 1.0
CB C:TRP132 4.9 76.5 1.0

Chlorine binding site 4 out of 8 in 7a3k

Go back to Chlorine Binding Sites List in 7a3k
Chlorine binding site 4 out of 8 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


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 DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl905

b:95.6
occ:1.00
 OG C:SER516 3.5 68.8 1.0
O C:ALA513 4.1 78.2 1.0
O C:PRO560 4.5 84.8 1.0
CB C:SER516 4.6 67.7 1.0
O C:ILE514 4.8 70.4 1.0
O C:HOH1040 4.9 74.7 1.0
C C:THR515 5.0 66.5 1.0

Chlorine binding site 5 out of 8 in 7a3k

Go back to Chlorine Binding Sites List in 7a3k
Chlorine binding site 5 out of 8 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:91.4
occ:1.00
 OH A:TYR557 3.4 78.9 1.0
CE1 A:TYR557 3.9 79.7 1.0
OE1 A:GLU465 3.9 95.3 1.0
CD1 A:PHE456 4.0 69.8 1.0
CZ A:TYR557 4.1 80.0 1.0
CE1 A:PHE456 4.1 69.0 1.0
CG A:PHE456 4.5 70.7 1.0
CD A:ARG536 4.7 95.7 1.0
CZ A:PHE456 4.7 69.7 1.0
CD A:GLU465 5.0 93.2 1.0

Chlorine binding site 6 out of 8 in 7a3k

Go back to Chlorine Binding Sites List in 7a3k
Chlorine binding site 6 out of 8 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:98.5
occ:1.00
 OG A:SER516 4.0 70.4 1.0
O A:ALA513 4.1 75.5 1.0
O A:PRO560 4.6 86.5 1.0
O A:ILE514 4.7 71.5 1.0
C A:PRO560 4.9 88.1 1.0

Chlorine binding site 7 out of 8 in 7a3k

Go back to Chlorine Binding Sites List in 7a3k
Chlorine binding site 7 out of 8 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:89.8
occ:1.00
 OH B:TYR557 3.4 70.2 1.0
CE1 B:TYR557 4.0 69.0 1.0
CZ B:TYR557 4.2 68.9 1.0
CD1 B:PHE456 4.2 67.1 1.0
OE1 B:GLU465 4.3 87.0 1.0
CE1 B:PHE456 4.4 67.8 1.0
CG B:PHE456 4.7 67.9 1.0

Chlorine binding site 8 out of 8 in 7a3k

Go back to Chlorine Binding Sites List in 7a3k
Chlorine binding site 8 out of 8 in the Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of DPP8 in Complex with A B-Lactam Based Inhibitor, A296.1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl903

b:96.6
occ:1.00
 OG B:SER516 3.4 65.4 1.0
O B:ALA513 4.3 73.6 1.0
CB B:SER516 4.4 65.3 1.0
O B:ILE514 4.7 70.0 1.0
N B:SER516 4.9 62.8 1.0
O B:PRO560 4.9 82.5 1.0
C B:THR515 5.0 61.6 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: Mon Jul 29 18:20:01 2024

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