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Calcium in PDB 2tec: Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content

Enzymatic activity of Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content

All present enzymatic activity of Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content:
3.4.21.66;

Protein crystallography data

The structure of Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content, PDB code: 2tec was solved by P.Gros, C.Betzel, Z.Dauter, K.S.Wilson, 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 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.060, 67.230, 90.290, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / n/a

Calcium Binding Sites:

The binding sites of Calcium atom in the Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content (pdb code 2tec). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content, PDB code: 2tec:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 2tec

Go back to Calcium Binding Sites List in 2tec
Calcium binding site 1 out of 3 in the Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca343

b:0.5
occ:1.00
 O E:VAL82 2.3 8.2 1.0
OD2 E:ASP5 2.4 11.5 1.0
OD2 E:ASP47 2.4 8.2 1.0
O E:ILE89 2.4 4.4 1.0
O E:THR87 2.5 20.5 1.0
OD1 E:ASP47 2.6 6.2 1.0
OD1 E:ASN85 2.6 6.7 1.0
CG E:ASP47 2.8 5.5 1.0
CG E:ASP5 3.4 17.2 1.0
C E:VAL82 3.5 9.2 1.0
C E:ILE89 3.5 8.8 1.0
C E:THR87 3.6 36.8 1.0
CG E:ASN85 3.6 28.0 1.0
N E:ILE89 3.7 2.7 1.0
ND2 E:ASN85 3.9 26.5 1.0
C E:GLY88 4.1 1.6 1.0
CB E:ASP5 4.1 9.9 1.0
CA E:ILE89 4.2 0.5 1.0
CA E:THR83 4.2 8.4 1.0
N E:THR83 4.3 1.7 1.0
CB E:ASP47 4.3 5.2 1.0
CA E:GLY88 4.4 3.1 1.0
N E:GLY88 4.4 9.7 1.0
OD1 E:ASP5 4.4 9.2 1.0
N E:THR87 4.4 6.1 1.0
CA E:THR87 4.5 4.0 1.0
CB E:THR87 4.5 11.9 1.0
CA E:VAL82 4.5 4.5 1.0
N E:ALA90 4.6 7.0 1.0
O E:GLY88 4.6 8.2 1.0
N E:VAL82 4.7 7.1 1.0
N E:ASN85 4.8 8.1 1.0
CB E:VAL82 4.8 0.5 1.0
N E:ASN84 4.8 7.4 1.0
C E:THR83 4.8 11.3 1.0
CA E:ALA90 4.9 0.8 1.0
CB E:ASN85 4.9 1.6 1.0
CB E:ALA81 4.9 4.3 1.0

Calcium binding site 2 out of 3 in 2tec

Go back to Calcium Binding Sites List in 2tec
Calcium binding site 2 out of 3 in the Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca344

b:0.5
occ:1.00
 OD1 E:ASP62 2.3 9.3 1.0
OD2 E:ASP57 2.4 8.3 1.0
OD2 E:ASP62 2.4 28.6 1.0
O E:THR64 2.5 8.4 1.0
NE2 E:GLN66 2.5 6.9 1.0
CG E:ASP62 2.7 27.6 1.0
OD1 E:ASP60 3.0 32.1 1.0
OG1 E:THR64 3.0 31.6 1.0
CG E:ASP57 3.5 12.8 1.0
CD E:GLN66 3.6 21.6 1.0
C E:THR64 3.6 20.6 1.0
OE1 E:GLN66 3.8 14.8 1.0
CB E:ASP57 4.0 6.5 1.0
CG E:ASP60 4.0 37.0 1.0
CB E:THR64 4.0 25.6 1.0
CA E:THR64 4.2 16.8 1.0
CB E:ASP62 4.2 16.5 1.0
OD2 E:ASP60 4.3 13.5 1.0
N E:THR64 4.3 12.4 1.0
NH1 E:ARG102 4.3 4.1 1.0
OD1 E:ASP57 4.6 10.6 1.0
N E:GLN66 4.6 5.8 1.0
N E:PRO65 4.7 15.0 1.0
O E:HOH481 4.8 26.7 1.0
O E:HOH346 4.9 31.6 1.0
CG E:GLN66 4.9 10.4 1.0
CA E:PRO65 5.0 8.0 1.0

Calcium binding site 3 out of 3 in 2tec

Go back to Calcium Binding Sites List in 2tec
Calcium binding site 3 out of 3 in the Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 Angstroms Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca345

b:15.0
occ:1.00
 O E:HOH447 2.5 21.8 1.0
O E:ALA173 2.6 11.3 1.0
O E:ALA178 2.6 12.0 1.0
O E:TYR175 2.8 15.7 1.0
OD1 E:ASP201 3.3 17.2 1.0
C E:ALA178 3.6 0.9 1.0
C E:TYR175 3.7 35.0 1.0
C E:ALA173 3.8 21.3 1.0
C E:TYR174 3.9 11.8 1.0
O E:TYR174 3.9 24.6 1.0
N E:ALA180 4.1 8.0 1.0
CB E:ALA180 4.1 1.6 1.0
N E:TYR175 4.3 8.1 1.0
CA E:TYR174 4.3 7.2 1.0
CA E:ALA178 4.3 1.6 1.0
O E:VAL199 4.3 7.0 1.0
N E:SER176 4.4 10.7 1.0
O E:SER176 4.4 9.3 1.0
N E:ALA178 4.4 5.9 1.0
CA E:SER176 4.4 10.0 1.0
CB E:ALA178 4.4 1.5 1.0
CG E:ASP201 4.4 17.2 1.0
N E:TYR174 4.5 5.6 1.0
C E:SER176 4.6 3.4 1.0
N E:ILE179 4.6 3.3 1.0
CA E:TYR175 4.6 6.7 1.0
NH2 E:ARG249 4.7 13.0 1.0
C E:ILE179 4.7 20.0 1.0
CA E:ALA180 4.7 4.2 1.0
CA E:ILE179 4.7 0.5 1.0
OD2 E:ASP201 4.8 17.8 1.0
O E:HOH454 4.8 29.9 1.0
CA E:ALA173 4.9 1.5 1.0

Reference:

P.Gros, C.Betzel, Z.Dauter, K.S.Wilson, W.G.Hol. Molecular Dynamics Refinement of A Thermitase-Eglin-C Complex at 1.98 A Resolution and Comparison of Two Crystal Forms That Differ in Calcium Content. J.Mol.Biol. V. 210 347 1989.
ISSN: ISSN 0022-2836
PubMed: 2689655
DOI: 10.1016/0022-2836(89)90336-7
Page generated: Fri Jul 12 16:09:28 2024

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