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Calcium in PDB 3bx1: Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase

Enzymatic activity of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase

All present enzymatic activity of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase:
3.4.21.62;

Protein crystallography data

The structure of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase, PDB code: 3bx1 was solved by P.O.Micheelsen, J.Vevodova, K.Wilson, M.Skjot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.11 / 1.85
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 100.637, 100.637, 216.242, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 23.9

Other elements in 3bx1:

The structure of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase also contains other interesting chemical elements:

Chlorine (Cl) 24 atoms
Sodium (Na) 6 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase (pdb code 3bx1). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase, PDB code: 3bx1:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 3bx1

Go back to Calcium Binding Sites List in 3bx1
Calcium binding site 1 out of 4 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca276

b:25.5
occ:1.00
 O A:VAL81 2.2 27.4 1.0
O A:ILE79 2.3 29.7 1.0
OD1 A:ASP41 2.3 25.0 1.0
O A:LEU75 2.3 30.0 1.0
OE1 A:GLN2 2.4 27.1 1.0
ND2 A:ASN77 2.4 24.3 1.0
OD2 A:ASP41 2.5 23.6 1.0
CG A:ASP41 2.8 25.1 1.0
CG A:ASN77 3.4 29.1 1.0
CD A:GLN2 3.4 26.6 1.0
C A:VAL81 3.4 26.5 1.0
C A:LEU75 3.5 29.8 1.0
C A:ILE79 3.6 31.1 1.0
N A:VAL81 3.7 27.3 1.0
OD1 A:ASN77 3.8 27.2 1.0
CG A:GLN2 3.9 29.7 1.0
N A:ASN77 4.1 33.7 1.0
CA A:VAL81 4.2 26.6 1.0
C A:GLY80 4.2 28.3 1.0
N A:ILE79 4.3 32.8 1.0
CG1 A:ILE79 4.3 30.9 1.0
CB A:ASP41 4.3 26.1 1.0
N A:LEU75 4.4 26.0 1.0
CA A:LEU75 4.4 29.2 1.0
N A:LEU82 4.5 26.6 1.0
N A:GLY80 4.5 29.5 1.0
N A:ASN76 4.5 31.6 1.0
CA A:ILE79 4.5 31.4 1.0
CA A:GLY80 4.5 29.4 1.0
CB A:GLN2 4.5 31.7 1.0
CA A:ASN76 4.6 33.5 1.0
NE2 A:GLN2 4.6 28.8 1.0
CB A:ASN77 4.6 34.5 1.0
CB A:LEU75 4.7 29.6 1.0
CA A:ASN77 4.7 34.1 1.0
C A:ASN77 4.7 34.6 1.0
CA A:LEU82 4.7 26.8 1.0
O A:ASN77 4.7 35.4 1.0
C A:ALA74 4.8 25.8 1.0
C A:ASN76 4.8 33.7 1.0
O A:GLY80 4.9 28.6 1.0

Calcium binding site 2 out of 4 in 3bx1

Go back to Calcium Binding Sites List in 3bx1
Calcium binding site 2 out of 4 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca276

b:36.5
occ:1.00
 O B:ILE79 2.3 33.5 1.0
OE1 B:GLN2 2.3 39.4 1.0
O B:LEU75 2.3 35.5 1.0
OD1 B:ASP41 2.4 34.3 1.0
OD2 B:ASP41 2.4 34.6 1.0
O B:VAL81 2.5 33.8 1.0
OD1 B:ASN77 2.5 38.3 1.0
CG B:ASP41 2.7 34.7 1.0
CD B:GLN2 3.3 37.5 1.0
CG B:ASN77 3.3 37.2 1.0
C B:ILE79 3.4 34.3 1.0
C B:LEU75 3.5 35.6 1.0
N B:VAL81 3.6 30.3 1.0
C B:VAL81 3.6 31.4 1.0
ND2 B:ASN77 3.7 34.5 1.0
CG B:GLN2 3.9 41.0 1.0
C B:GLY80 4.0 31.2 1.0
N B:ASN77 4.2 39.0 1.0
CA B:GLY80 4.2 32.4 1.0
CA B:VAL81 4.2 29.9 1.0
CB B:ASP41 4.3 33.8 1.0
N B:ILE79 4.3 37.2 1.0
N B:GLY80 4.3 33.4 1.0
N B:LEU75 4.3 34.2 1.0
CG1 B:ILE79 4.3 34.3 1.0
CA B:LEU75 4.4 35.4 1.0
NE2 B:GLN2 4.4 40.3 1.0
CA B:ILE79 4.4 35.4 1.0
CB B:GLN2 4.5 41.8 1.0
N B:ASN76 4.5 37.1 1.0
CB B:ASN77 4.6 38.9 1.0
N B:LEU82 4.7 31.9 1.0
CA B:ASN76 4.7 38.5 1.0
CA B:ASN77 4.8 38.7 1.0
CB B:LEU75 4.8 35.2 1.0
C B:ASN77 4.8 39.3 1.0
O B:GLY80 4.8 31.9 1.0
C B:ALA74 4.8 33.7 1.0
CA B:LEU82 4.9 33.2 1.0
C B:ASN76 4.9 38.9 1.0
O B:ASN77 5.0 40.2 1.0
CB B:ILE79 5.0 36.2 1.0

Calcium binding site 3 out of 4 in 3bx1

Go back to Calcium Binding Sites List in 3bx1
Calcium binding site 3 out of 4 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca182

b:59.6
occ:1.00
 O D:VAL153 2.3 25.1 1.0
O D:HOH214 2.4 36.4 1.0
O D:HOH264 2.5 31.9 1.0
O D:HOH266 2.5 28.5 1.0
O D:HOH265 2.7 31.4 1.0
C D:VAL153 3.4 25.8 1.0
O A:HOH365 3.9 30.8 1.0
N D:VAL153 3.9 22.6 1.0
O D:PRO169 4.1 32.1 1.0
CA D:VAL153 4.2 24.4 1.0
CG D:ARG155 4.4 36.5 1.0
CG2 A:THR213 4.4 29.4 1.0
CG D:PRO169 4.4 34.0 1.0
N D:PHE154 4.5 26.4 1.0
CB D:VAL153 4.6 23.7 1.0
N D:ARG155 4.6 33.9 1.0
CG2 D:THR167 4.7 23.5 1.0
OG1 D:THR167 4.7 27.1 1.0
CD D:ARG155 4.7 41.1 1.0
CD D:PRO169 4.8 32.4 1.0
CA D:PHE154 4.8 28.9 1.0
NE D:ARG155 4.9 41.8 1.0

Calcium binding site 4 out of 4 in 3bx1

Go back to Calcium Binding Sites List in 3bx1
Calcium binding site 4 out of 4 in the Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Complex Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca182

b:70.6
occ:1.00
 O C:HOH323 2.1 39.5 1.0
O C:VAL153 2.4 26.7 1.0
O C:HOH308 2.6 33.9 1.0
O C:HOH322 2.7 43.1 1.0
O C:HOH243 2.9 33.3 1.0
O C:HOH321 3.5 39.2 1.0
C C:VAL153 3.5 26.7 1.0
O C:PRO169 4.0 33.7 1.0
N C:VAL153 4.0 24.7 1.0
CG C:ARG155 4.0 40.4 1.0
CG2 B:THR213 4.2 32.2 1.0
CA C:VAL153 4.3 26.9 1.0
CG2 C:THR167 4.5 28.3 1.0
OG1 C:THR167 4.5 28.9 1.0
N C:ARG155 4.5 35.2 1.0
CD C:PRO169 4.5 34.1 1.0
CG C:PRO169 4.5 35.0 1.0
N C:PHE154 4.6 28.3 1.0
CB C:VAL153 4.7 26.2 1.0
N C:PRO169 4.7 33.7 1.0
CA C:PHE154 4.7 29.8 1.0
CD C:ARG155 4.8 47.5 1.0
CB B:THR213 4.9 29.9 1.0
C C:GLU168 5.0 32.9 1.0

Reference:

P.O.Micheelsen, J.Vevodova, L.De Maria, P.R.Ostergaard, E.P.Friis, K.Wilson, M.Skjot. Structural and Mutational Analyses of the Interaction Between the Barley Alpha-Amylase/Subtilisin Inhibitor and the Subtilisin Savinase Reveal A Novel Mode of Inhibition J.Mol.Biol. V. 380 681 2008.
ISSN: ISSN 0022-2836
PubMed: 18556023
DOI: 10.1016/J.JMB.2008.05.034
Page generated: Sat Jul 13 08:26:35 2024

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