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Calcium in PDB 1tec: Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C

Enzymatic activity of Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C

All present enzymatic activity of Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C:
3.4.21.66;

Protein crystallography data

The structure of Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C, PDB code: 1tec was solved by P.Gros, B.W.Dijkstra, W.G.J.Hol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) N/A / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.250, 72.100, 89.250, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1tec:

The structure of Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C also contains other interesting chemical elements:

Sodium (Na) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C (pdb code 1tec). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C, PDB code: 1tec:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 1tec

Go back to Calcium Binding Sites List in 1tec
Calcium binding site 1 out of 2 in the Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca343

b:0.5
occ:1.00
O E:VAL82 2.2 18.2 1.0
O E:THR87 2.4 35.8 1.0
OD2 E:ASP5 2.4 7.9 1.0
O E:ILE89 2.4 27.5 1.0
ND2 E:ASN85 2.5 20.2 1.0
OD2 E:ASP47 2.5 22.9 1.0
OD1 E:ASP47 2.6 22.7 1.0
CG E:ASP47 2.8 14.8 1.0
C E:VAL82 3.4 9.7 1.0
CG E:ASP5 3.5 10.8 1.0
CG E:ASN85 3.5 33.2 1.0
C E:ILE89 3.5 12.5 1.0
C E:THR87 3.6 25.3 1.0
N E:ILE89 3.6 17.0 1.0
OD1 E:ASN85 3.9 30.3 1.0
CA E:ILE89 4.2 9.2 1.0
CB E:ASP5 4.3 8.7 1.0
C E:GLY88 4.3 4.3 1.0
CA E:THR83 4.3 15.6 1.0
N E:THR83 4.3 7.2 1.0
CB E:THR87 4.3 31.0 1.0
CB E:ASP47 4.3 19.8 1.0
OD1 E:ASP5 4.3 15.2 1.0
N E:THR87 4.3 26.4 1.0
CA E:THR87 4.4 26.2 1.0
CA E:VAL82 4.5 24.2 1.0
N E:GLY88 4.5 19.2 1.0
N E:ALA90 4.5 18.1 1.0
CB E:VAL82 4.6 7.9 1.0
CA E:GLY88 4.6 10.1 1.0
N E:ASN84 4.7 10.6 1.0
CB E:ASN85 4.7 23.4 1.0
N E:ASN85 4.7 2.9 1.0
C E:THR83 4.7 29.1 1.0
N E:VAL82 4.8 28.8 1.0
O E:GLY88 4.9 17.7 1.0
CA E:ASN85 5.0 14.3 1.0
C E:ASN85 5.0 33.6 1.0

Calcium binding site 2 out of 2 in 1tec

Go back to Calcium Binding Sites List in 1tec
Calcium binding site 2 out of 2 in the Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystallographic Refinement By Incorporation of Molecular Dynamics. the Thermostable Serine Protease Thermitase Complexed with Eglin-C within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca344

b:11.0
occ:1.00
O E:THR64 2.5 23.2 1.0
OD2 E:ASP62 2.6 30.4 1.0
OD1 E:ASP62 2.6 28.4 1.0
NE2 E:GLN66 2.6 24.8 1.0
OD2 E:ASP57 2.7 18.1 1.0
OD1 E:ASP60 2.8 30.1 1.0
CG E:ASP62 2.9 25.6 1.0
CG E:ASP57 3.6 22.2 1.0
C E:THR64 3.7 8.1 1.0
CD E:GLN66 3.7 53.3 1.0
OG1 E:THR64 3.8 32.4 1.0
CB E:ASP57 4.0 1.2 1.0
CG E:ASP60 4.0 31.1 1.0
OE1 E:GLN66 4.2 22.4 1.0
CB E:ASP62 4.4 20.9 1.0
NH1 E:ARG102 4.5 27.6 1.0
N E:GLN66 4.5 20.6 1.0
CA E:THR64 4.5 19.2 1.0
O E:ASP60 4.5 28.7 1.0
CB E:THR64 4.6 41.9 1.0
OD2 E:ASP60 4.6 25.1 1.0
OD1 E:ASP57 4.7 30.6 1.0
N E:THR64 4.7 18.4 1.0
N E:PRO65 4.7 14.7 1.0
CG E:GLN66 4.8 27.9 1.0
CA E:PRO65 5.0 6.7 1.0

Reference:

P.Gros, M.Fujinaga, B.W.Dijkstra, K.H.Kalk, W.G.Hol. Crystallographic Refinement By Incorporation of Molecular Dynamics: Thermostable Serine Protease Thermitase Complexed with Eglin C. Acta Crystallogr.,Sect.B V. 45 488 1989.
ISSN: ISSN 0108-7681
PubMed: 2688688
DOI: 10.1107/S0108768189006038
Page generated: Sat Dec 12 03:21:00 2020

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