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Calcium in PDB 3e8l: The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins

Enzymatic activity of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins

All present enzymatic activity of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins:
3.4.21.4;

Protein crystallography data

The structure of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins, PDB code: 3e8l was solved by R.Bao, C.-H.Jiang, C.W.Chi, S.X.Lin, Y.X.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.48
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 76.634, 110.863, 152.991, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24.5

Other elements in 3e8l:

The structure of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins also contains other interesting chemical elements:

Sodium (Na) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins (pdb code 3e8l). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 7 binding sites of Calcium where determined in the The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins, PDB code: 3e8l:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7;

Calcium binding site 1 out of 7 in 3e8l

Go back to Calcium Binding Sites List in 3e8l
Calcium binding site 1 out of 7 in the The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca4

b:35.0
occ:0.80
 OH A:TYR20 3.9 37.5 1.0
OG1 A:THR26 4.0 42.0 1.0
O A:CYS22 4.0 38.4 1.0
CE2 A:TYR20 4.3 38.9 1.0
CB A:THR26 4.3 40.4 1.0
CZ A:TYR20 4.6 39.2 1.0
SG A:CYS152 4.8 39.1 1.0
C A:CYS22 4.8 37.4 1.0
CA A:CYS22 4.9 37.1 1.0
O A:THR26 5.0 40.4 1.0

Calcium binding site 2 out of 7 in 3e8l

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Calcium binding site 2 out of 7 in the The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca5

b:35.0
occ:0.50
 O A:HOH253 3.1 13.7 1.0
O A:CYS40 3.1 34.6 1.0
O A:GLY190 3.4 35.3 1.0
C A:CYS40 3.5 34.8 1.0
CB A:HIS38 3.6 38.2 1.0
N A:CYS40 3.8 34.9 1.0
CB A:TRP136 4.0 37.8 1.0
CD2 A:HIS38 4.0 42.5 1.0
N A:GLY41 4.0 34.8 1.0
CA A:CYS40 4.1 34.8 1.0
C A:HIS38 4.1 37.4 1.0
CG A:HIS38 4.1 41.5 1.0
N A:PHE39 4.1 36.6 1.0
CE3 A:TRP136 4.2 34.8 1.0
CB A:SER32 4.3 37.8 1.0
CA A:HIS38 4.3 38.2 1.0
C A:PHE39 4.4 35.3 1.0
C A:GLY190 4.6 35.3 1.0
O A:HIS38 4.6 37.8 1.0
CA A:GLY41 4.6 34.6 1.0
N A:TRP136 4.7 37.8 1.0
CA A:PHE39 4.7 35.5 1.0
CG A:TRP136 4.8 37.3 1.0
CA A:TRP136 4.8 38.1 1.0
CD2 A:TRP136 4.8 34.6 1.0
CA A:SER32 4.9 37.8 1.0
C A:TRP136 4.9 38.0 1.0

Calcium binding site 3 out of 7 in 3e8l

Go back to Calcium Binding Sites List in 3e8l
Calcium binding site 3 out of 7 in the The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca8

b:35.0
occ:0.80
 N A:GLY60 3.1 42.4 1.0
CA A:GLY60 4.0 42.5 1.0
C A:SER59 4.0 42.3 1.0
CA A:SER59 4.0 42.7 1.0
O A:ALA82 4.3 40.8 1.0
OG A:SER59 4.3 44.1 1.0
O A:LYS58 4.4 41.6 1.0
N A:ILE61 4.4 42.4 1.0
OG A:SER85 4.7 46.2 1.0
C A:GLY60 4.7 42.7 1.0
CB A:SER59 4.8 42.5 1.0

Calcium binding site 4 out of 7 in 3e8l

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Calcium binding site 4 out of 7 in the The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca9

b:35.0
occ:0.80
 ND2 A:ASN46 3.7 41.1 1.0
O A:ILE45 3.8 39.0 0.5
O A:ILE45 3.9 39.0 0.5
NZ A:LYS232 4.0 54.8 1.0
CB A:ASN46 4.2 39.5 1.0
CG A:ASN46 4.5 40.0 1.0
CA A:CA10 4.5 35.0 0.8
CD1 A:ILE235 4.6 38.2 1.0
C A:ILE45 4.7 38.9 0.5
C A:ILE45 4.7 38.8 0.5
CG1 A:ILE45 4.8 37.5 0.5
CD1 A:LEU120 5.0 39.3 1.0

Calcium binding site 5 out of 7 in 3e8l

Go back to Calcium Binding Sites List in 3e8l
Calcium binding site 5 out of 7 in the The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca10

b:35.0
occ:0.80
 NZ A:LYS232 3.1 54.8 1.0
O A:HOH243 3.3 34.4 1.0
CE A:LYS232 3.9 53.2 1.0
CD A:LYS232 4.0 50.7 1.0
CA A:CA9 4.5 35.0 0.8
O A:HOH277 4.9 30.5 1.0
O A:HOH317 5.0 23.9 1.0

Calcium binding site 6 out of 7 in 3e8l

Go back to Calcium Binding Sites List in 3e8l
Calcium binding site 6 out of 7 in the The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca6

b:35.0
occ:0.50
 CD B:LYS140 3.4 41.5 1.0
CB B:LYS140 3.7 39.5 1.0
O B:SER142 3.7 42.1 1.0
CG B:LYS140 3.8 40.3 1.0
N B:SER142 4.0 41.1 1.0
CB B:SER142 4.0 41.3 1.0
N B:SER141 4.3 40.5 1.0
CA C:GLY16 4.3 35.5 1.0
CA B:LYS140 4.4 39.8 1.0
CA B:SER142 4.4 41.3 1.0
C B:SER142 4.5 41.7 1.0
CE B:LYS140 4.6 43.4 1.0
OG B:SER141 4.6 41.5 1.0
C B:LYS140 4.8 40.0 1.0
N C:GLY16 4.9 34.1 1.0

Calcium binding site 7 out of 7 in 3e8l

Go back to Calcium Binding Sites List in 3e8l
Calcium binding site 7 out of 7 in the The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of The Crystal Structure of the Double-Headed Arrowhead Protease Inhibitor A in Complex with Two Trypsins within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca11

b:35.0
occ:0.50
 N B:GLY60 3.3 38.2 1.0
O B:HOH246 3.9 38.2 1.0
CA B:GLY60 3.9 37.9 1.0
O B:ALA82 4.1 39.6 1.0
C B:SER59 4.3 38.3 1.0
CA B:SER59 4.4 38.5 1.0
CB B:SER59 4.6 37.9 1.0
O B:SER83 4.9 40.9 1.0

Reference:

R.Bao, C.Z.Zhou, C.-H.Jiang, S.X.Lin, C.W.Chi, Y.X.Chen. The Ternary Structure of Double-Headed Arrowhead Protease Inhibitor Api-A Complexed with Two Trypsins Reveals A Novel Reactive Site Conformation. J.Biol.Chem. V. 284 26676 2009.
ISSN: ISSN 0021-9258
PubMed: 19640842
DOI: 10.1074/JBC.M109.022095
Page generated: Sat Jul 13 09:18:07 2024

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