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Calcium in PDB 6gxv: Amylase in Complex with Acarbose

Protein crystallography data

The structure of Amylase in Complex with Acarbose, PDB code: 6gxv was solved by J.Agirre, O.Moroz, S.Meier, J.Brask, A.Munch, T.Hoff, C.Andersen, K.S.Wilson, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.21 / 2.07
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 180.900, 180.900, 77.850, 90.00, 90.00, 90.00
R / Rfree (%) 13.8 / 17.6

Other elements in 6gxv:

The structure of Amylase in Complex with Acarbose also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Amylase in Complex with Acarbose (pdb code 6gxv). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the Amylase in Complex with Acarbose, PDB code: 6gxv:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in 6gxv

Go back to Calcium Binding Sites List in 6gxv
Calcium binding site 1 out of 6 in the Amylase in Complex with Acarbose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Amylase in Complex with Acarbose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca501

b:12.0
occ:1.00
O A:ASP197 2.3 13.0 1.0
O A:HIS238 2.3 11.7 1.0
OD1 A:ASN106 2.3 13.9 1.0
OD1 A:ASP197 2.4 12.2 1.0
OD1 A:ASP203 2.4 13.1 1.0
O A:HOH823 2.4 9.6 1.0
CG A:ASP203 3.2 14.1 1.0
C A:ASP197 3.3 12.1 1.0
OD2 A:ASP203 3.4 13.1 1.0
CG A:ASP197 3.4 12.9 1.0
CG A:ASN106 3.5 13.9 1.0
C A:HIS238 3.5 12.8 1.0
CA A:ASP197 3.7 12.7 1.0
O A:HOH650 3.8 12.1 1.0
CB A:HIS238 4.0 11.7 1.0
NA A:NA502 4.1 12.3 1.0
O A:ASN106 4.1 14.4 1.0
CB A:ASP197 4.1 12.8 1.0
ND2 A:ASN106 4.1 13.0 1.0
CA A:HIS238 4.3 12.4 1.0
O A:HOH681 4.3 10.3 1.0
OD2 A:ASP197 4.3 12.3 1.0
N A:TYR198 4.4 12.7 1.0
N A:ILE239 4.5 13.8 1.0
O A:ILE204 4.6 11.6 1.0
CB A:ASN106 4.6 13.3 1.0
CA A:ILE239 4.6 14.8 1.0
CB A:ASP203 4.7 13.3 1.0
CA A:ASN106 4.8 14.0 1.0
CA A:TYR198 4.8 11.7 1.0
C A:ASN106 4.9 14.3 1.0
CG1 A:ILE239 4.9 17.5 1.0

Calcium binding site 2 out of 6 in 6gxv

Go back to Calcium Binding Sites List in 6gxv
Calcium binding site 2 out of 6 in the Amylase in Complex with Acarbose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Amylase in Complex with Acarbose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca503

b:15.5
occ:1.00
O A:ALA184 2.3 15.8 1.0
OD1 A:ASP205 2.4 14.1 1.0
O A:HOH961 2.4 16.4 1.0
OD1 A:ASP186 2.4 13.7 1.0
OD1 A:ASP163 2.5 13.1 1.0
OD2 A:ASP207 2.6 19.3 1.0
OD2 A:ASP163 2.6 13.4 1.0
CG A:ASP163 2.8 13.3 1.0
CG A:ASP205 3.3 15.0 1.0
CG A:ASP207 3.4 18.0 1.0
CG A:ASP186 3.5 12.7 1.0
C A:ALA184 3.6 15.9 1.0
CB A:ASP207 3.9 16.8 1.0
N A:ASP186 3.9 13.8 1.0
OD2 A:ASP205 4.0 13.5 1.0
O A:HOH649 4.1 21.8 1.0
C A:TRP185 4.1 14.0 1.0
N A:ALA184 4.2 18.2 1.0
OD2 A:ASP186 4.2 12.4 1.0
CB A:ASP205 4.2 14.0 1.0
CA A:ASP205 4.3 13.0 1.0
CA A:ASP186 4.3 12.8 1.0
CB A:ASP163 4.3 13.1 1.0
N A:ASP207 4.4 15.5 1.0
OD1 A:ASP207 4.4 16.2 1.0
CA A:ALA184 4.4 18.0 1.0
CB A:ASP186 4.5 12.7 1.0
NA A:NA502 4.5 12.3 1.0
N A:TRP185 4.5 13.8 1.0
CA A:TRP185 4.6 13.7 1.0
O A:TRP185 4.6 13.8 1.0
O A:HOH1013 4.6 28.8 1.0
C A:ASP205 4.7 13.0 1.0
CA A:ASP207 4.7 16.9 1.0
N A:TYR206 4.8 12.4 1.0
OD2 A:ASP197 4.8 12.3 1.0
CB A:ALA184 4.9 18.4 1.0

Calcium binding site 3 out of 6 in 6gxv

Go back to Calcium Binding Sites List in 6gxv
Calcium binding site 3 out of 6 in the Amylase in Complex with Acarbose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Amylase in Complex with Acarbose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca504

b:29.3
occ:1.00
O A:TYR306 2.3 22.9 1.0
O A:GLY304 2.5 20.0 1.0
O A:HOH862 2.5 41.1 1.0
OD1 A:ASP408 2.5 28.4 1.0
OD1 A:ASP431 2.5 23.1 1.0
OD2 A:ASP431 2.5 20.4 1.0
O A:GLN407 2.7 20.9 1.0
CG A:ASP431 2.8 21.5 1.0
C A:GLY304 3.3 20.4 1.0
C A:TYR306 3.5 20.3 1.0
CG A:ASP408 3.5 27.9 1.0
C A:GLN407 3.6 21.8 1.0
N A:TYR306 3.8 18.1 1.0
CA A:ASP408 3.8 23.4 1.0
O A:HOH716 3.9 55.4 1.0
C A:TYR305 4.0 19.7 1.0
N A:TYR305 4.1 19.6 1.0
N A:ASP408 4.1 22.6 1.0
CG A:MET308 4.2 18.4 1.0
CB A:ASP408 4.2 26.8 1.0
CA A:TYR306 4.2 18.9 1.0
CA A:TYR305 4.2 19.5 1.0
CA A:GLY304 4.2 20.9 1.0
O A:HOH781 4.3 30.0 1.0
CB A:ASP431 4.3 19.0 1.0
OD2 A:ASP408 4.5 33.0 1.0
N A:MET308 4.5 17.9 1.0
N A:ASP307 4.5 19.7 1.0
O A:TYR305 4.5 21.4 1.0
O A:HOH628 4.5 15.5 1.0
CB A:GLN407 4.6 25.2 1.0
CB A:TYR306 4.7 18.9 1.0
CA A:ASP307 4.7 18.9 1.0
CA A:GLN407 4.7 24.5 1.0
CB A:MET308 5.0 18.2 1.0

Calcium binding site 4 out of 6 in 6gxv

Go back to Calcium Binding Sites List in 6gxv
Calcium binding site 4 out of 6 in the Amylase in Complex with Acarbose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Amylase in Complex with Acarbose within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca506

b:13.0
occ:1.00
O B:ASP197 2.3 13.5 1.0
OD1 B:ASN106 2.3 13.9 1.0
O B:HIS238 2.3 12.4 1.0
OD1 B:ASP197 2.4 13.1 1.0
OD1 B:ASP203 2.4 11.7 1.0
O B:HOH801 2.4 10.4 1.0
C B:ASP197 3.3 12.7 1.0
CG B:ASP203 3.3 12.7 1.0
CG B:ASN106 3.5 14.0 1.0
CG B:ASP197 3.5 13.7 1.0
OD2 B:ASP203 3.5 13.3 1.0
C B:HIS238 3.5 12.8 1.0
CA B:ASP197 3.7 12.2 1.0
O B:HOH629 3.8 10.4 1.0
O B:ASN106 4.0 13.6 1.0
CB B:HIS238 4.0 13.2 1.0
NA B:NA507 4.1 13.0 1.0
ND2 B:ASN106 4.1 12.6 1.0
CB B:ASP197 4.2 12.4 1.0
O B:HOH775 4.3 13.7 1.0
CA B:HIS238 4.3 13.9 1.0
N B:TYR198 4.3 12.7 1.0
OD2 B:ASP197 4.4 12.4 1.0
N B:ILE239 4.5 11.6 1.0
CB B:ASN106 4.6 13.1 1.0
O B:ILE204 4.6 12.1 1.0
CB B:ASP203 4.7 12.9 1.0
CA B:ILE239 4.7 12.9 1.0
CA B:ASN106 4.7 13.7 1.0
C B:ASN106 4.8 14.4 1.0
CA B:TYR198 4.8 12.0 1.0
CG1 B:ILE239 4.8 12.3 1.0

Calcium binding site 5 out of 6 in 6gxv

Go back to Calcium Binding Sites List in 6gxv
Calcium binding site 5 out of 6 in the Amylase in Complex with Acarbose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Amylase in Complex with Acarbose within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca508

b:15.8
occ:1.00
O B:ALA184 2.3 15.6 1.0
OD1 B:ASP205 2.4 13.0 1.0
O B:HOH971 2.4 13.5 1.0
OD1 B:ASP163 2.4 14.8 1.0
OD1 B:ASP186 2.5 13.6 1.0
OD2 B:ASP207 2.6 16.1 1.0
OD2 B:ASP163 2.6 14.2 1.0
CG B:ASP163 2.8 13.7 1.0
CG B:ASP205 3.3 15.6 1.0
CG B:ASP207 3.5 16.7 1.0
CG B:ASP186 3.5 13.8 1.0
C B:ALA184 3.5 17.0 1.0
N B:ASP186 3.9 15.4 1.0
CB B:ASP207 3.9 16.0 1.0
OD2 B:ASP205 3.9 16.5 1.0
C B:TRP185 4.1 15.1 1.0
OD2 B:ASP186 4.2 13.4 1.0
CB B:ASP205 4.2 14.3 1.0
CA B:ASP205 4.2 14.3 1.0
N B:ALA184 4.2 18.3 1.0
O B:HOH693 4.3 19.8 1.0
CA B:ASP186 4.3 14.8 1.0
CB B:ASP163 4.3 12.9 1.0
N B:ASP207 4.4 15.4 1.0
OD1 B:ASP207 4.4 16.2 1.0
N B:TRP185 4.4 15.2 1.0
CA B:ALA184 4.4 18.2 1.0
CA B:TRP185 4.5 14.9 1.0
NA B:NA507 4.5 13.0 1.0
CB B:ASP186 4.5 14.3 1.0
O B:TRP185 4.6 15.0 1.0
O B:HOH1049 4.6 32.1 1.0
C B:ASP205 4.7 14.1 1.0
O B:HOH943 4.7 32.5 1.0
N B:TYR206 4.7 14.4 1.0
CA B:ASP207 4.8 16.1 1.0
OD2 B:ASP197 4.8 12.4 1.0
CB B:ALA184 4.9 18.8 1.0

Calcium binding site 6 out of 6 in 6gxv

Go back to Calcium Binding Sites List in 6gxv
Calcium binding site 6 out of 6 in the Amylase in Complex with Acarbose


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Amylase in Complex with Acarbose within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca509

b:27.2
occ:1.00
O B:TYR306 2.3 19.4 1.0
OD1 B:ASP408 2.4 21.3 1.0
O B:GLY304 2.5 18.9 1.0
OD1 B:ASP431 2.5 17.4 1.0
OD2 B:ASP431 2.6 17.4 1.0
O B:GLN407 2.6 21.2 1.0
CG B:ASP431 2.9 17.0 1.0
C B:GLY304 3.4 19.9 1.0
O B:HOH842 3.5 41.7 1.0
C B:GLN407 3.5 20.4 1.0
C B:TYR306 3.5 18.0 1.0
CG B:ASP408 3.5 21.8 1.0
CA B:ASP408 3.7 19.7 1.0
N B:TYR306 3.8 16.7 1.0
N B:ASP408 4.0 18.6 1.0
C B:TYR305 4.0 17.7 1.0
N B:TYR305 4.1 20.0 1.0
CG B:MET308 4.2 17.0 1.0
CB B:ASP408 4.2 20.1 1.0
CA B:GLY304 4.2 21.1 1.0
CA B:TYR306 4.2 17.0 1.0
O B:HOH844 4.3 20.7 1.0
CA B:TYR305 4.3 19.1 1.0
CB B:ASP431 4.4 16.7 1.0
OD2 B:ASP408 4.5 29.1 1.0
O B:HOH643 4.5 12.6 1.0
N B:MET308 4.5 16.8 1.0
N B:ASP307 4.6 17.8 1.0
O B:TYR305 4.6 17.4 1.0
O B:HOH1015 4.6 44.7 1.0
CA B:GLN407 4.7 20.9 1.0
CB B:GLN407 4.7 21.3 1.0
CB B:TYR306 4.8 16.5 1.0
CA B:ASP307 4.8 18.0 1.0
CG B:GLN407 4.9 22.2 1.0
C B:ASP408 4.9 19.3 1.0
O B:ASP408 5.0 19.0 1.0

Reference:

J.Agirre, O.Moroz, S.Meier, J.Brask, A.Munch, T.Hoff, C.Andersen, K.S.Wilson, G.J.Davies. The Structure of the Alic GH13 Alpha-Amylase From Alicyclobacillus Sp. Reveals the Accommodation of Starch Branching Points in the Alpha-Amylase Family. Acta Crystallogr D Struct V. 75 1 2019BIOL.
ISSN: ISSN 2059-7983
PubMed: 30644839
DOI: 10.1107/S2059798318014900
Page generated: Wed Jul 9 14:28:43 2025

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