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Calcium in PDB 4hx2: Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin

Enzymatic activity of Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin

All present enzymatic activity of Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin:
3.4.21.62;

Protein crystallography data

The structure of Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin, PDB code: 4hx2 was solved by S.Trillo-Muyo, S.Martinez-Rodriguez, J.L.Arolas, F.X.Gomis-Ruth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.94 / 2.25
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.969, 83.624, 77.617, 90.00, 110.78, 90.00
R / Rfree (%) 17.7 / 21.7

Other elements in 4hx2:

The structure of Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin also contains other interesting chemical elements:

Potassium (K) 2 atoms
Zinc (Zn) 2 atoms
Arsenic (As) 1 atom
Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin (pdb code 4hx2). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin, PDB code: 4hx2:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 4hx2

Go back to Calcium Binding Sites List in 4hx2
Calcium binding site 1 out of 4 in the Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca301

b:58.8
occ:1.00
 OE1 A:GLN2 2.2 59.9 1.0
O A:VAL81 2.3 48.4 1.0
OD1 A:ASP41 2.3 48.7 1.0
O A:THR79 2.3 59.3 1.0
O A:LEU75 2.3 55.4 1.0
OD1 A:ASN77 2.4 62.8 1.0
OD2 A:ASP41 2.7 53.5 1.0
CG A:ASP41 2.9 51.5 1.0
CD A:GLN2 3.2 62.1 1.0
CG A:ASN77 3.4 67.0 1.0
C A:VAL81 3.5 48.1 1.0
C A:THR79 3.5 61.1 1.0
C A:LEU75 3.5 55.1 1.0
CG A:GLN2 3.7 46.8 1.0
N A:VAL81 3.7 47.0 1.0
ND2 A:ASN77 4.0 51.2 1.0
N A:ASN77 4.0 53.9 1.0
C A:GLY80 4.1 54.3 1.0
CA A:VAL81 4.2 44.2 1.0
NE2 A:GLN2 4.3 49.8 1.0
N A:LEU75 4.4 47.7 1.0
CB A:ASP41 4.4 49.4 1.0
N A:GLY80 4.4 56.2 1.0
N A:THR79 4.4 61.1 1.0
CA A:LEU75 4.4 48.7 1.0
CA A:GLY80 4.4 53.1 1.0
N A:LEU82 4.5 43.3 1.0
CA A:THR79 4.5 60.0 1.0
N A:ASP76 4.6 50.6 1.0
CB A:GLN2 4.6 58.8 1.0
CB A:ASN77 4.6 53.7 1.0
CG2 A:THR79 4.7 62.1 1.0
CA A:ASN77 4.7 56.6 1.0
CA A:ASP76 4.7 52.6 1.0
C A:ASN77 4.7 64.5 1.0
CA A:LEU82 4.8 42.8 1.0
C A:ALA74 4.8 49.6 1.0
CB A:LEU75 4.8 50.1 1.0
C A:ASP76 4.8 58.1 1.0
O A:GLY80 4.8 56.2 1.0
O A:ASN77 4.9 64.2 1.0

Calcium binding site 2 out of 4 in 4hx2

Go back to Calcium Binding Sites List in 4hx2
Calcium binding site 2 out of 4 in the Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca302

b:54.7
occ:1.00
 O A:TYR171 2.3 44.3 1.0
O A:HOH423 2.3 37.3 1.0
O A:VAL174 2.3 40.5 1.0
O A:ALA169 2.4 41.0 1.0
O A:HOH420 2.4 46.7 1.0
C A:TYR171 3.2 46.8 1.0
C A:VAL174 3.4 40.2 1.0
C A:ALA169 3.6 41.1 1.0
C A:LYS170 3.7 45.7 1.0
O A:LYS170 3.8 48.0 1.0
N A:TYR171 3.9 42.5 1.0
N A:ASP172 4.0 46.5 1.0
N A:VAL174 4.0 37.7 1.0
CA A:VAL174 4.0 35.6 1.0
CA A:ASP172 4.1 47.3 1.0
CB A:VAL174 4.1 37.9 1.0
N A:ALA176 4.1 32.8 1.0
CA A:TYR171 4.2 42.9 1.0
CA A:LYS170 4.2 38.1 1.0
N A:LYS170 4.3 37.8 1.0
CB A:ALA176 4.3 30.9 1.0
C A:ASP172 4.4 48.5 1.0
NH1 A:ARG247 4.4 34.1 1.0
N A:ILE175 4.4 34.5 1.0
O A:GLU195 4.4 36.5 1.0
O A:ASP172 4.6 47.1 1.0
CB A:GLU195 4.6 39.2 1.0
OE1 A:GLU197 4.6 36.8 1.0
CA A:ALA169 4.6 36.4 1.0
C A:ILE175 4.7 36.8 1.0
CA A:ILE175 4.7 31.9 1.0
CA A:ALA176 4.8 30.9 1.0
O A:HOH450 4.9 55.9 1.0
CG1 A:VAL174 4.9 35.3 1.0
O A:PRO168 4.9 40.2 1.0
N A:SER173 4.9 44.2 1.0

Calcium binding site 3 out of 4 in 4hx2

Go back to Calcium Binding Sites List in 4hx2
Calcium binding site 3 out of 4 in the Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca301

b:75.1
occ:1.00
 OD1 C:ASP41 2.2 79.1 1.0
OD1 C:ASN77 2.3 74.5 1.0
O C:LEU75 2.3 72.4 1.0
OE1 C:GLN2 2.3 80.7 1.0
O C:THR79 2.4 82.5 1.0
O C:VAL81 2.4 69.5 1.0
OD2 C:ASP41 2.7 80.8 1.0
CG C:ASP41 2.8 78.3 1.0
CG C:ASN77 3.3 86.8 1.0
CD C:GLN2 3.4 91.1 1.0
C C:LEU75 3.5 71.8 1.0
C C:THR79 3.6 86.3 1.0
C C:VAL81 3.6 70.6 1.0
ND2 C:ASN77 3.8 75.0 1.0
N C:VAL81 3.9 68.2 1.0
CG C:GLN2 3.9 78.8 1.0
N C:ASN77 3.9 77.2 1.0
CB C:ASP41 4.2 70.7 1.0
C C:GLY80 4.3 76.4 1.0
CA C:LEU75 4.3 64.5 1.0
N C:LEU75 4.4 64.2 1.0
CA C:VAL81 4.4 66.5 1.0
N C:THR79 4.4 90.3 1.0
N C:GLY80 4.4 82.4 1.0
NE2 C:GLN2 4.5 88.5 1.0
CB C:ASN77 4.5 76.5 1.0
N C:ASP76 4.5 70.6 1.0
CA C:GLY80 4.5 78.0 1.0
CA C:THR79 4.5 89.7 1.0
CG2 C:THR79 4.6 0.7 1.0
CA C:ASN77 4.6 80.2 1.0
CB C:LEU75 4.6 65.5 1.0
N C:LEU82 4.7 66.7 1.0
CA C:ASP76 4.7 74.1 1.0
C C:ASN77 4.7 87.9 1.0
CB C:GLN2 4.7 81.5 1.0
C C:ASP76 4.8 79.4 1.0
C C:ALA74 4.8 67.3 1.0
CA C:LEU82 4.9 64.9 1.0
O C:ASN77 4.9 87.8 1.0
CA C:ASP41 5.0 68.0 1.0
O C:GLY80 5.0 76.6 1.0

Calcium binding site 4 out of 4 in 4hx2

Go back to Calcium Binding Sites List in 4hx2
Calcium binding site 4 out of 4 in the Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of Streptomyces Caespitosus Sermetstatin in Complex with Bacillus Licheniformis Subtilisin within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca302

b:58.9
occ:1.00
 O C:VAL174 2.3 36.2 1.0
O C:HOH401 2.3 36.5 1.0
O C:ALA169 2.3 42.4 1.0
O C:TYR171 2.4 38.5 1.0
O C:HOH447 2.5 40.5 1.0
C C:VAL174 3.4 36.6 1.0
C C:TYR171 3.4 37.9 1.0
C C:ALA169 3.5 43.7 1.0
C C:LYS170 3.9 39.7 1.0
N C:ALA176 4.0 33.5 1.0
O C:LYS170 4.0 39.6 1.0
N C:TYR171 4.0 34.1 1.0
CA C:VAL174 4.1 32.2 1.0
N C:VAL174 4.1 32.7 1.0
CB C:ALA176 4.1 33.7 1.0
N C:ASP172 4.2 35.5 1.0
CB C:VAL174 4.2 34.5 1.0
CA C:ASP172 4.2 37.5 1.0
CA C:LYS170 4.3 37.7 1.0
O C:GLU195 4.3 44.3 1.0
N C:LYS170 4.3 38.9 1.0
CA C:TYR171 4.3 33.5 1.0
NH2 C:ARG247 4.4 37.3 1.0
N C:ILE175 4.4 33.5 1.0
O C:HOH461 4.4 64.8 1.0
C C:ASP172 4.5 39.1 1.0
OE1 C:GLU197 4.5 52.6 1.0
C C:ILE175 4.6 37.5 1.0
CB C:GLU195 4.6 39.0 1.0
CA C:ALA169 4.6 38.7 1.0
CA C:ILE175 4.6 32.9 1.0
CA C:ALA176 4.6 33.4 1.0
O C:ASP172 4.7 40.5 1.0
CG1 C:VAL174 4.9 34.0 1.0
O C:PRO168 5.0 40.8 1.0

Reference:

S.Trillo-Muyo, S.Martinez-Rodriguez, J.L.Arolas, F.X.Gomis-Ruth. Mechanism of Action of A Janus-Faced Single-Domain Protein Inhibitor Simultaneously Targeting Two Peptidase Classes Chem Sci V. 4 791 2013.
ISSN: ISSN 2041-6520
DOI: 10.1039/C2SC21712K
Page generated: Sun Jul 14 07:55:51 2024

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