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Calcium in PDB 1esp: Neutral Protease Mutant E144S

Protein crystallography data

The structure of Neutral Protease Mutant E144S, PDB code: 1esp was solved by S.A.Litster, D.R.Wetmore, R.S.Roche, P.W.Codding, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.00 / 2.80
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 76.570, 76.570, 201.910, 90.00, 90.00, 120.00
R / Rfree (%) 17.8 / 22.3

Other elements in 1esp:

The structure of Neutral Protease Mutant E144S also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Neutral Protease Mutant E144S (pdb code 1esp). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Neutral Protease Mutant E144S, PDB code: 1esp:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 1esp

Go back to Calcium Binding Sites List in 1esp
Calcium binding site 1 out of 4 in the Neutral Protease Mutant E144S


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Neutral Protease Mutant E144S within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca319

b:18.5
occ:1.00
O A:GLU188 2.1 26.3 1.0
OE1 A:GLU178 2.2 29.7 1.0
OE1 A:GLU191 2.4 15.6 1.0
O A:HOH374 2.4 26.7 1.0
OD1 A:ASP186 2.5 7.0 1.0
OD2 A:ASP139 2.6 26.5 1.0
OE2 A:GLU191 2.7 10.7 1.0
CD A:GLU191 2.9 18.2 1.0
CD A:GLU178 3.0 28.2 1.0
OE2 A:GLU178 3.1 32.3 1.0
C A:GLU188 3.3 26.8 1.0
CG A:ASP186 3.3 13.8 1.0
OD2 A:ASP186 3.6 17.2 1.0
CG A:ASP139 3.7 24.4 1.0
CA A:CA320 3.9 20.6 1.0
N A:GLU188 4.0 12.8 1.0
O A:ASP186 4.0 17.0 1.0
CB A:ASP139 4.2 24.0 1.0
CA A:GLU188 4.2 17.6 1.0
N A:ILE189 4.3 10.7 1.0
CA A:ILE189 4.4 15.1 1.0
CG A:GLU191 4.4 7.1 1.0
C A:ASP186 4.4 20.3 1.0
CG A:GLU178 4.5 21.9 1.0
CB A:GLU188 4.6 35.7 1.0
O A:HOH369 4.6 38.7 1.0
CB A:ASP186 4.6 21.3 1.0
N A:GLY190 4.7 13.8 1.0
OD1 A:ASP139 4.8 30.4 1.0
N A:ASP186 4.8 20.4 1.0
CA A:ASP186 4.9 18.7 1.0
C A:ILE189 4.9 19.5 1.0
C A:TRP187 4.9 20.0 1.0
CB A:GLU178 5.0 14.2 1.0
N A:TRP187 5.0 12.4 1.0
N A:GLU191 5.0 9.1 1.0

Calcium binding site 2 out of 4 in 1esp

Go back to Calcium Binding Sites List in 1esp
Calcium binding site 2 out of 4 in the Neutral Protease Mutant E144S


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Neutral Protease Mutant E144S within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca320

b:20.6
occ:1.00
OE2 A:GLU178 1.9 32.3 1.0
OE2 A:GLU191 2.0 10.7 1.0
O A:ASN184 2.3 25.3 1.0
OD2 A:ASP186 2.4 17.2 1.0
O A:HOH389 2.7 54.7 1.0
CD A:GLU178 3.1 28.2 1.0
CD A:GLU191 3.2 18.2 1.0
O A:ARG183 3.3 27.6 1.0
C A:ASN184 3.4 29.4 1.0
CG A:ASP186 3.5 13.8 1.0
OE1 A:GLU178 3.8 29.7 1.0
CA A:CA319 3.9 18.5 1.0
CG A:GLU191 3.9 7.1 1.0
OD1 A:ASP186 4.0 7.0 1.0
OD2 A:ASP192 4.0 13.9 1.0
CG A:GLU178 4.1 21.9 1.0
CB A:ASN184 4.1 38.4 1.0
OE1 A:GLU191 4.1 15.6 1.0
OD1 A:ASP192 4.1 16.9 1.0
N A:PRO185 4.2 24.3 1.0
CA A:ASN184 4.3 15.9 1.0
O A:HOH336 4.3 63.4 1.0
C A:ARG183 4.4 32.4 1.0
CG A:ASP192 4.4 12.9 1.0
CA A:PRO185 4.5 20.1 1.0
C A:PRO185 4.5 29.7 1.0
N A:ASP186 4.6 20.4 1.0
CB A:ASP186 4.6 21.3 1.0
N A:ASN184 4.8 11.9 1.0
CG A:ASN184 4.9 41.4 1.0
O A:PRO185 5.0 30.9 1.0

Calcium binding site 3 out of 4 in 1esp

Go back to Calcium Binding Sites List in 1esp
Calcium binding site 3 out of 4 in the Neutral Protease Mutant E144S


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Neutral Protease Mutant E144S within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca321

b:22.8
occ:1.00
O A:HOH348 2.0 18.1 1.0
O A:HOH391 2.1 30.2 1.0
O A:VAL62 2.5 17.6 1.0
OD2 A:ASP58 2.5 16.6 1.0
OD1 A:ASP58 2.5 18.8 1.0
O A:HOH390 2.6 41.3 1.0
OD1 A:ASP60 2.8 21.0 1.0
CG A:ASP58 2.9 22.6 1.0
C A:VAL62 3.6 21.8 1.0
CG A:ASP60 3.9 17.8 1.0
O A:HOH393 4.0 23.7 1.0
OD2 A:ASP60 4.2 19.2 1.0
N A:VAL62 4.3 19.0 1.0
CB A:ASP58 4.4 21.7 1.0
N A:PHE63 4.5 19.8 1.0
CA A:VAL62 4.5 15.8 1.0
CA A:PHE63 4.5 18.5 1.0
OD2 A:ASP68 4.6 15.9 1.0
N A:ASP60 4.6 19.5 1.0
O A:HOH394 4.7 61.7 1.0
N A:ALA59 4.7 15.7 1.0
CB A:VAL62 4.8 18.2 1.0

Calcium binding site 4 out of 4 in 1esp

Go back to Calcium Binding Sites List in 1esp
Calcium binding site 4 out of 4 in the Neutral Protease Mutant E144S


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Neutral Protease Mutant E144S within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca322

b:34.8
occ:1.00
O A:HOH392 2.2 58.5 1.0
O A:LYS198 2.3 32.2 1.0
OD1 A:ASP201 2.4 27.3 1.0
O A:TYR194 2.5 25.0 1.0
OG1 A:THR195 2.6 10.6 1.0
O A:THR195 2.8 34.7 1.0
C A:TYR194 3.5 21.0 1.0
CG A:ASP201 3.5 22.3 1.0
C A:LYS198 3.5 35.5 1.0
C A:THR195 3.6 33.6 1.0
O A:ASP201 3.8 26.3 1.0
CB A:THR195 3.8 17.0 1.0
CA A:THR195 4.0 19.6 1.0
OD2 A:ASP201 4.1 21.6 1.0
N A:THR195 4.1 21.3 1.0
O A:GLU191 4.1 21.1 1.0
CA A:ALA199 4.2 35.0 1.0
N A:ALA199 4.3 29.2 1.0
N A:ASP201 4.3 30.6 1.0
C A:ASP201 4.4 26.0 1.0
C A:ALA199 4.5 40.2 1.0
CA A:TYR194 4.5 12.1 1.0
CB A:TYR194 4.6 19.1 1.0
CA A:LYS198 4.6 31.1 1.0
CA A:ASP201 4.7 23.4 1.0
CB A:ASP201 4.7 21.3 1.0
N A:GLY200 4.8 32.4 1.0
N A:PRO196 4.8 31.3 1.0
O A:HOH325 4.8 51.6 1.0
CD2 A:TYR194 4.8 26.3 1.0
N A:LYS198 4.9 39.3 1.0
CB A:LYS198 4.9 50.5 1.0
CG2 A:THR195 5.0 9.2 1.0
N A:TYR194 5.0 21.5 1.0

Reference:

S.A.Lister, D.R.Wetmore, R.S.Roche, P.W.Codding. E144S Active-Site Mutant of the Bacillus Cereus Thermolysin-Like Neutral Protease at 2.8 A Resolution. Acta Crystallogr.,Sect.D V. 52 543 1996.
ISSN: ISSN 0907-4449
PubMed: 15299677
DOI: 10.1107/S0907444995016684
Page generated: Sat Dec 12 02:54:35 2020

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