Chlorine in PDB 4w93: Human Pancreatic Alpha-Amylase in Complex with Montbretin A

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

The structure of Human Pancreatic Alpha-Amylase in Complex with Montbretin A, PDB code: 4w93 was solved by L.K.Williams, S.Caner, G.D.Brayer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.05 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.370, 74.100, 135.880, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 21.1

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

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Human Pancreatic Alpha-Amylase in Complex with Montbretin A (pdb code 4w93). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human Pancreatic Alpha-Amylase in Complex with Montbretin A, PDB code: 4w93:

Chlorine binding site 1 out of 1 in the Human Pancreatic Alpha-Amylase in Complex with Montbretin A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Pancreatic Alpha-Amylase in Complex with Montbretin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:10.5 occ:1.00 NE A:ARG195 3.2 9.2 1.0 NH2 A:ARG337 3.2 11.6 1.0 O A:HOH760 3.2 11.1 1.0 NH1 A:ARG337 3.3 10.1 1.0 ND2 A:ASN298 3.4 13.2 1.0 NH2 A:ARG195 3.4 10.9 1.0 CZ A:ARG337 3.7 11.9 1.0 CZ A:ARG195 3.8 10.8 1.0 CZ A:PHE256 3.9 11.8 1.0 CG2 A:THR254 3.9 11.2 1.0 CG A:GLU233 4.2 11.1 1.0 CD A:ARG195 4.2 10.5 1.0 CB A:ASN298 4.3 11.7 1.0 CG A:ASN298 4.3 12.2 1.0 CE1 A:PHE256 4.4 12.9 1.0 OE2 A:GLU233 4.6 15.5 1.0 CB A:GLU233 4.6 11.6 1.0 CZ A:PHE295 4.7 11.9 1.0 CD A:GLU233 4.7 14.2 1.0 CB A:THR254 4.8 10.9 1.0 O A:HOH773 4.8 14.6 1.0 CE1 A:PHE295 4.9 10.4 1.0 CE2 A:PHE256 4.9 10.7 1.0 CG A:ARG195 5.0 11.0 1.0 NE A:ARG337 5.0 11.2 1.0

L.K.Williams, X.Zhang, S.Caner, C.Tysoe, N.T.Nguyen, J.Wicki, D.E.Williams, J.Coleman, J.H.Mcneill, V.Yuen, R.J.Andersen, S.G.Withers, G.D.Brayer. The Amylase Inhibitor Montbretin A Reveals A New Glycosidase Inhibition Motif. Nat.Chem.Biol. V. 11 691 2015.
ISSN: ESSN 1552-4469
PubMed: 26214255
DOI: 10.1038/NCHEMBIO.1865