Calcium in PDB 6n4w: Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K

Enzymatic activity of Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K

All present enzymatic activity of Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K:
3.4.24.27;

Protein crystallography data

The structure of Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K, PDB code: 6n4w was solved by D.H.Juers, K.Harrison, B.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.59 / 1.40
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 96.739, 96.739, 106.425, 90.00, 90.00, 90.00
R / Rfree (%) 13.8 / 15.7

Other elements in 6n4w:

The structure of Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K also contains other interesting chemical elements:

Zinc (Zn) 7 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K (pdb code 6n4w). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K, PDB code: 6n4w:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 6n4w

Go back to Calcium Binding Sites List in 6n4w
Calcium binding site 1 out of 3 in the Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca401

b:13.4
occ:1.00
O A:GLU187 2.4 13.3 1.0
OD2 A:ASP138 2.4 12.6 1.0
O A:HOH645 2.4 12.6 1.0
OE1 A:GLU177 2.4 13.6 1.0
OD1 A:ASP185 2.4 13.9 1.0
OE2 A:GLU190 2.5 13.6 1.0
OE1 A:GLU190 2.5 14.3 1.0
OE2 A:GLU177 2.7 14.0 1.0
CD A:GLU190 2.8 14.2 1.0
CD A:GLU177 2.9 13.8 1.0
CG A:ASP138 3.3 12.8 1.0
C A:GLU187 3.4 14.4 1.0
CG A:ASP185 3.4 15.2 1.0
HB3 A:ASP138 3.5 14.2 1.0
ZN A:ZN406 3.5 16.0 0.9
HA A:ILE188 3.6 15.9 1.0
H A:GLU187 3.8 18.0 0.6
H A:GLU187 3.8 18.0 0.4
H A:GLY189 3.8 16.3 1.0
OD2 A:ASP185 3.8 14.8 1.0
HB2 A:GLU187 3.9 20.0 0.6
CB A:ASP138 3.9 11.8 1.0
H A:GLU190 4.1 17.6 1.0
O A:ASP185 4.2 14.4 1.0
HD13 A:ILE188 4.2 18.6 1.0
OD1 A:ASP138 4.2 14.2 1.0
HB2 A:ASP138 4.2 14.2 1.0
N A:ILE188 4.3 13.7 1.0
N A:GLU187 4.3 15.0 1.0
CG A:GLU190 4.3 14.9 1.0
HB2 A:GLU187 4.3 19.2 0.4
CA A:ILE188 4.3 13.3 1.0
H A:ASP185 4.3 17.4 1.0
CA A:GLU187 4.4 14.7 0.6
CG A:GLU177 4.4 14.1 1.0
CA A:GLU187 4.4 14.7 0.4
N A:GLY189 4.4 13.6 1.0
O A:HOH536 4.5 14.8 1.0
HG3 A:GLU190 4.5 17.9 1.0
O A:HOH608 4.6 15.8 1.0
C A:ASP185 4.6 14.9 1.0
CB A:GLU187 4.6 16.6 0.6
HB2 A:GLU177 4.7 15.5 1.0
CB A:ASP185 4.7 14.9 1.0
HB3 A:GLU177 4.7 15.5 1.0
HG2 A:GLU190 4.7 17.9 1.0
C A:ILE188 4.8 14.0 1.0
N A:ASP185 4.8 14.5 1.0
HG2 A:GLU177 4.8 16.9 1.0
HA A:THR174 4.8 14.8 1.0
HG3 A:GLU177 4.9 16.9 1.0
CB A:GLU187 4.9 16.0 0.4
CB A:GLU177 4.9 12.9 1.0
HA A:PRO184 4.9 18.2 1.0
HB3 A:GLU190 4.9 18.8 1.0
N A:GLU190 5.0 14.7 1.0
OG1 A:THR174 5.0 13.0 1.0
HB2 A:ASP185 5.0 17.9 1.0

Calcium binding site 2 out of 3 in 6n4w

Go back to Calcium Binding Sites List in 6n4w
Calcium binding site 2 out of 3 in the Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca402

b:16.7
occ:1.00
O A:GLN61 2.3 19.1 1.0
O A:HOH814 2.3 19.2 1.0
OD2 A:ASP57 2.3 18.7 1.0
OD1 A:ASP59 2.3 20.0 1.0
O A:HOH577 2.4 19.8 1.0
O A:HOH646 2.4 19.3 1.0
OD1 A:ASP57 2.6 20.0 1.0
CG A:ASP57 2.8 17.8 1.0
H A:GLN61 3.3 22.2 0.3
H A:GLN61 3.3 22.2 0.7
CG A:ASP59 3.3 20.4 1.0
C A:GLN61 3.4 18.8 1.0
H A:ASP59 3.5 22.6 1.0
HB2 A:GLN61 3.5 24.9 0.3
HB2 A:GLN61 3.5 25.9 0.7
OD2 A:ASP59 3.8 22.6 1.0
N A:GLN61 3.9 18.5 1.0
O A:HOH740 4.0 23.4 1.0
HA A:PHE62 4.0 20.7 1.0
CA A:GLN61 4.1 19.0 0.7
CA A:GLN61 4.1 19.0 0.3
H A:ALA58 4.1 21.1 1.0
N A:ASP59 4.3 18.8 1.0
CB A:GLN61 4.3 21.6 0.7
CB A:GLN61 4.3 20.7 0.3
CB A:ASP57 4.3 16.8 1.0
H A:ASN60 4.4 22.8 1.0
O A:HOH900 4.5 26.2 0.9
N A:PHE62 4.5 18.1 1.0
CB A:ASP59 4.6 19.9 1.0
O A:HOH882 4.6 25.8 1.0
OD2 A:ASP67 4.6 16.8 1.0
O A:HOH548 4.6 15.4 1.0
N A:ALA58 4.6 17.5 1.0
O A:HOH918 4.7 43.0 1.0
N A:ASN60 4.7 19.0 1.0
HB2 A:ASP57 4.7 20.1 1.0
HB3 A:GLN61 4.7 25.9 0.7
CA A:PHE62 4.8 17.2 1.0
CA A:ASP59 4.8 19.4 1.0
HB3 A:ASP57 4.8 20.1 1.0
HA A:ASP57 4.8 19.4 1.0
H A:PHE63 4.9 22.2 1.0
HB3 A:ALA58 4.9 24.7 1.0
C A:ASP59 4.9 19.4 1.0
HB3 A:GLN61 4.9 24.9 0.3
HB3 A:ASP59 4.9 23.9 1.0
CA A:ASP57 5.0 16.1 1.0

Calcium binding site 3 out of 3 in 6n4w

Go back to Calcium Binding Sites List in 6n4w
Calcium binding site 3 out of 3 in the Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Tetragonal Thermolysin (with 50% Xylose) Cryocooled in A Nitrogen Gas Stream to 100 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca403

b:21.9
occ:1.00
O A:ILE197 2.3 28.6 1.0
OD1 A:ASP200 2.4 23.3 1.0
O A:TYR193 2.4 19.5 1.0
OG1 A:THR194 2.4 24.8 1.0
O A:HOH565 2.4 19.3 1.0
O A:THR194 2.4 24.2 1.0
O A:HOH792 2.4 23.8 1.0
C A:THR194 3.2 23.2 1.0
C A:TYR193 3.4 18.9 1.0
HB A:ILE197 3.4 36.7 1.0
CG A:ASP200 3.4 24.6 1.0
CB A:THR194 3.4 23.8 1.0
C A:ILE197 3.5 30.1 1.0
H A:ILE197 3.6 37.0 1.0
CA A:THR194 3.7 22.5 1.0
HB A:THR194 3.7 28.6 1.0
OD2 A:ASP200 3.8 24.8 1.0
H A:ASP200 3.9 30.7 1.0
N A:THR194 3.9 21.1 1.0
HA A:SER198 4.1 38.0 0.6
HA A:SER198 4.1 37.8 0.4
HB3 A:TYR193 4.1 23.6 1.0
CB A:ILE197 4.2 30.6 1.0
CA A:ILE197 4.2 30.2 1.0
HD2 A:TYR193 4.2 26.6 1.0
N A:ILE197 4.3 30.8 1.0
N A:PRO195 4.3 23.8 1.0
HG22 A:ILE197 4.3 37.1 1.0
HA A:PRO195 4.3 29.9 1.0
O A:HOH765 4.3 39.0 0.8
O A:ASP200 4.5 21.6 1.0
O A:GLU190 4.5 17.5 1.0
N A:SER198 4.5 30.6 1.0
CA A:TYR193 4.6 17.8 1.0
HA A:THR194 4.6 27.0 1.0
O A:HOH778 4.6 29.0 0.9
CA A:SER198 4.7 31.6 0.6
N A:ASP200 4.7 25.6 1.0
CA A:SER198 4.7 31.4 0.4
CA A:PRO195 4.7 24.9 1.0
CG2 A:THR194 4.7 24.2 1.0
CB A:ASP200 4.7 24.1 1.0
CB A:TYR193 4.8 19.7 1.0
H A:THR194 4.8 25.3 1.0
CD2 A:TYR193 4.8 22.1 1.0
CG2 A:ILE197 4.8 30.9 1.0
C A:ASP200 4.8 21.7 1.0
H A:GLY199 4.8 36.1 1.0
HG23 A:THR194 4.9 29.1 1.0
H A:TYR193 4.9 19.9 1.0
C A:PRO195 5.0 28.4 1.0
CA A:ASP200 5.0 24.1 1.0
HG21 A:THR194 5.0 29.1 1.0

Reference:

K.Harrison, Z.Wu, D.H.Juers. A Comparison of Gas Stream Cooling and Plunge Cooling of Macromolecular Crystals. J.Appl.Crystallogr. V. 52 1222 2019.
ISSN: ISSN 0021-8898
PubMed: 31636524
DOI: 10.1107/S1600576719010318
Page generated: Sat Dec 12 07:22:29 2020

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