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Calcium in PDB 6ocn: Montbretin A Analogue M06-Mba in Complex with Human Pancreatic Alpha- Amylase

Enzymatic activity of Montbretin A Analogue M06-Mba in Complex with Human Pancreatic Alpha- Amylase

All present enzymatic activity of Montbretin A Analogue M06-Mba in Complex with Human Pancreatic Alpha- Amylase:
3.2.1.1;

Protein crystallography data

The structure of Montbretin A Analogue M06-Mba in Complex with Human Pancreatic Alpha- Amylase, PDB code: 6ocn was solved by S.Caner, G.D.Brayer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.01 / 1.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.310, 68.020, 130.530, 90.00, 90.00, 90.00
R / Rfree (%) 9.9 / 11.7

Other elements in 6ocn:

The structure of Montbretin A Analogue M06-Mba in Complex with Human Pancreatic Alpha- Amylase also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Montbretin A Analogue M06-Mba in Complex with Human Pancreatic Alpha- Amylase (pdb code 6ocn). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Montbretin A Analogue M06-Mba in Complex with Human Pancreatic Alpha- Amylase, PDB code: 6ocn:

Calcium binding site 1 out of 1 in 6ocn

Go back to Calcium Binding Sites List in 6ocn
Calcium binding site 1 out of 1 in the Montbretin A Analogue M06-Mba in Complex with Human Pancreatic Alpha- Amylase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Montbretin A Analogue M06-Mba in Complex with Human Pancreatic Alpha- Amylase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca504

b:6.6
occ:1.00
 OD1 A:ASN100 2.4 7.4 1.0
O A:ARG158 2.4 8.4 1.0
O A:HIS201 2.4 7.5 1.0
O A:HOH849 2.5 8.2 1.0
OD2 A:ASP167 2.5 8.4 1.0
O A:HOH706 2.5 7.9 1.0
OD1 A:ASP167 2.5 8.1 1.0
O A:HOH952 2.5 9.5 1.0
CG A:ASP167 2.8 7.7 1.0
CG A:ASN100 3.5 7.0 1.0
C A:ARG158 3.5 8.0 1.0
HB3 A:HIS201 3.5 9.1 1.0
HD21 A:ASN100 3.5 9.7 1.0
C A:HIS201 3.6 7.2 1.0
HA A:ARG158 3.6 9.9 1.0
ND2 A:ASN100 3.9 8.0 1.0
HA A:MET202 3.9 8.9 1.0
HD22 A:ASN137 4.0 12.6 1.0
HG2 A:MET202 4.1 9.9 1.0
CA A:ARG158 4.1 8.3 1.0
CB A:HIS201 4.2 7.6 1.0
HA A:ASP159 4.3 10.3 1.0
O A:ASN100 4.3 7.6 1.0
CB A:ASP167 4.4 8.0 1.0
CA A:HIS201 4.4 7.3 1.0
HD21 A:ASN137 4.4 12.6 1.0
HB2 A:HIS201 4.4 9.1 1.0
O A:HOH785 4.5 11.3 1.0
N A:ASP159 4.5 8.2 1.0
N A:MET202 4.5 7.3 1.0
ND2 A:ASN137 4.5 10.5 1.0
HA A:HIS201 4.6 8.7 1.0
O A:CYS160 4.6 9.0 1.0
HB3 A:ARG158 4.6 10.1 1.0
CA A:MET202 4.7 7.4 1.0
O A:VAL157 4.7 8.1 1.0
HD12 A:LEU170 4.7 12.8 1.0
HD22 A:ASN100 4.8 9.7 1.0
HB3 A:ASP167 4.8 9.6 1.0
HA A:ASP167 4.8 9.6 1.0
CB A:ASN100 4.8 7.5 1.0
CA A:ASP159 4.8 8.6 1.0
O A:LEU168 4.8 8.3 1.0
HB2 A:ASP167 4.8 9.6 1.0
HA A:ASN100 4.8 8.8 1.0
CG A:MET202 4.9 8.2 1.0
HG3 A:MET202 4.9 9.9 1.0
O A:HOH720 4.9 8.6 1.0
CB A:ARG158 5.0 8.4 1.0
HB2 A:ASN100 5.0 9.0 1.0

Reference:

C.Tysoe, S.Caner, M.Calvert, A.Win-Mason, G.D.Brayer, S.G.Withers. Synthesis of Montbretin A Analogues Yields Potent Competitive Inhibitors of Human Pancreatic Alpha Amylase Chem Sci 2019.
ISSN: ESSN 2041-6539
Page generated: Tue Jul 16 12:25:22 2024

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