Calcium in PDB 1j1a: Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity

All present enzymatic activity of Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity:
3.1.1.4;

The structure of Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity, PDB code: 1j1a was solved by K.A.Hansford, R.C.Reid, C.I.Clark, J.D.A.Tyndall, M.W.Whitehouse, T.Guthrie, R.P.Mcgeary, K.Schafer, J.L.Martin, D.P.Fairlie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.56 / 2.20
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	75.110, 75.110, 50.030, 90.00, 90.00, 120.00
R / Rfree (%)	22.7 / 25.8

The binding sites of Calcium atom in the Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity (pdb code 1j1a). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity, PDB code: 1j1a:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:34.9 occ:1.00 O A:GLY29 2.4 34.8 1.0 O1 A:BHP1301 2.4 38.8 1.0 O A:HIS27 2.4 39.2 1.0 O A:GLY31 2.5 41.1 1.0 O3 A:BHP1301 2.5 41.5 1.0 OD2 A:ASP48 2.7 41.8 1.0 OD1 A:ASP48 2.7 40.0 1.0 CG A:ASP48 3.0 40.9 1.0 C13 A:BHP1301 3.3 41.6 1.0 C A:GLY29 3.6 35.8 1.0 C31 A:BHP1301 3.6 45.7 1.0 C A:HIS27 3.6 37.7 1.0 C A:GLY31 3.7 41.6 1.0 N A:GLY29 3.8 34.5 1.0 C14 A:BHP1301 3.8 42.0 1.0 C29 A:BHP1301 3.9 43.6 1.0 N A:GLY31 3.9 39.0 1.0 N A:BHP1301 4.0 41.5 1.0 C A:CYS28 4.2 34.6 1.0 CA A:GLY31 4.2 40.1 1.0 C A:VAL30 4.2 38.7 1.0 O A:HOH348 4.3 38.1 1.0 CA A:GLY29 4.3 35.4 1.0 C12 A:BHP1301 4.4 41.4 1.0 CA A:CYS28 4.4 35.2 1.0 O4T A:BHP1301 4.4 47.5 1.0 C30 A:BHP1301 4.4 44.4 1.0 N A:CYS28 4.5 36.6 1.0 CB A:ASP48 4.5 40.8 1.0 N A:VAL30 4.5 37.0 1.0 CA A:HIS27 4.6 37.7 1.0 CA A:VAL30 4.7 38.3 1.0 O A:VAL30 4.7 38.2 1.0 N A:GLY32 4.8 41.9 1.0 O A:HOH347 4.9 37.8 1.0 O A:HOH337 4.9 35.1 1.0 O A:CYS44 5.0 36.5 1.0 O A:CYS28 5.0 34.4 1.0

Calcium binding site 2 out of 4 in the Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:38.1 occ:1.00 O A:TYR112 2.4 38.3 1.0 OD1 A:ASN114 2.5 43.5 1.0 O A:GLY25 2.6 33.8 1.0 O A:PHE23 2.7 30.9 1.0 O A:HOH309 2.9 37.0 1.0 O A:HOH325 2.9 29.3 1.0 C A:PHE23 3.6 32.5 1.0 CG A:ASN114 3.6 43.7 1.0 C A:TYR112 3.6 38.5 1.0 C A:GLY25 3.7 33.9 1.0 N A:ASN114 4.1 41.7 1.0 CA A:PHE23 4.2 32.4 1.0 CB A:TYR112 4.2 38.0 1.0 C A:TYR24 4.3 34.5 1.0 O A:TYR24 4.3 34.1 1.0 ND2 A:ASN114 4.3 43.6 1.0 CA A:TYR112 4.3 37.4 1.0 N A:GLY25 4.4 34.1 1.0 C A:SER113 4.4 40.8 1.0 CA A:CYS26 4.4 34.6 1.0 CB A:PHE23 4.5 32.2 1.0 N A:CYS26 4.5 33.5 1.0 N A:TYR24 4.5 33.4 1.0 CA A:ASN114 4.5 41.9 1.0 N A:TYR112 4.5 35.8 1.0 CB A:ASN114 4.6 43.4 1.0 O A:HOH332 4.6 38.0 1.0 N A:SER113 4.6 39.4 1.0 CA A:GLY25 4.6 33.8 1.0 O A:HOH339 4.6 13.3 1.0 CA A:SER113 4.7 40.1 1.0 O A:HOH337 4.7 35.1 1.0 O A:CYS28 4.7 34.4 1.0 CA A:TYR24 4.8 34.2 1.0 C A:CYS26 4.9 35.1 1.0 CD2 A:TYR112 4.9 39.3 1.0

Calcium binding site 3 out of 4 in the Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:34.2 occ:1.00 O1 B:BHP2301 2.4 41.7 1.0 O B:GLY29 2.4 34.3 1.0 O B:GLY31 2.5 42.2 1.0 O B:HIS27 2.5 35.9 1.0 O3 B:BHP2301 2.6 48.8 1.0 OD2 B:ASP48 2.7 40.3 1.0 OD1 B:ASP48 2.7 40.2 1.0 CG B:ASP48 3.0 40.7 1.0 C13 B:BHP2301 3.4 45.2 1.0 C B:GLY29 3.6 35.6 1.0 C31 B:BHP2301 3.6 51.0 1.0 C B:GLY31 3.6 43.0 1.0 C B:HIS27 3.7 35.6 1.0 C14 B:BHP2301 3.7 45.7 1.0 N B:GLY31 3.8 40.3 1.0 N B:GLY29 3.8 35.1 1.0 C29 B:BHP2301 3.8 48.0 1.0 N B:BHP2301 4.0 45.7 1.0 CA B:GLY31 4.2 41.6 1.0 O B:HOH415 4.2 38.2 1.0 C B:VAL30 4.2 39.0 1.0 C B:CYS28 4.3 34.4 1.0 C30 B:BHP2301 4.4 49.0 1.0 CA B:GLY29 4.4 35.4 1.0 CA B:CYS28 4.4 34.7 1.0 O4T B:BHP2301 4.5 51.8 1.0 N B:CYS28 4.5 35.2 1.0 CB B:ASP48 4.5 39.2 1.0 C12 B:BHP2301 4.5 42.8 1.0 N B:VAL30 4.6 37.3 1.0 CA B:HIS27 4.6 35.8 1.0 CA B:VAL30 4.6 38.8 1.0 N B:GLY32 4.7 43.2 1.0 O B:HOH414 4.8 29.1 1.0 O B:VAL30 4.8 38.4 1.0 O B:HOH404 4.9 36.7 1.0

Calcium binding site 4 out of 4 in the Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Pancreatic Secretory Phospholipase A2 (Iia) with Anti- Inflammatory Activity within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:37.4 occ:1.00 OD1 B:ASN114 2.4 43.4 1.0 O B:TYR112 2.4 35.0 1.0 O B:GLY25 2.6 33.5 1.0 O B:PHE23 2.6 32.1 1.0 O B:HOH376 2.8 30.4 1.0 O B:HOH392 2.9 29.5 1.0 C B:PHE23 3.5 33.5 1.0 CG B:ASN114 3.6 43.5 1.0 C B:GLY25 3.6 34.0 1.0 C B:TYR112 3.6 36.0 1.0 O B:TYR24 4.0 34.6 1.0 C B:TYR24 4.1 33.5 1.0 CA B:PHE23 4.1 33.1 1.0 CB B:TYR112 4.2 35.5 1.0 N B:ASN114 4.3 38.3 1.0 ND2 B:ASN114 4.3 44.1 1.0 CA B:CYS26 4.3 35.8 1.0 N B:GLY25 4.3 33.4 1.0 N B:CYS26 4.3 33.7 1.0 CA B:TYR112 4.4 35.4 1.0 N B:TYR24 4.4 33.9 1.0 CB B:PHE23 4.5 32.3 1.0 CA B:GLY25 4.5 33.4 1.0 N B:TYR112 4.5 34.4 1.0 O B:HOH399 4.6 49.0 1.0 C B:SER113 4.6 37.2 1.0 O B:CYS28 4.6 34.2 1.0 N B:SER113 4.6 36.4 1.0 O B:HOH404 4.7 36.7 1.0 CA B:ASN114 4.7 39.3 1.0 CA B:TYR24 4.7 33.7 1.0 CB B:ASN114 4.7 40.8 1.0 O B:HOH406 4.8 12.5 1.0 C B:CYS26 4.8 35.0 1.0 CA B:SER113 4.8 36.5 1.0 CD2 B:TYR112 5.0 33.7 1.0

K.A.Hansford, R.C.Reid, C.I.Clark, J.D.A.Tyndall, M.W.Whitehouse, T.Guthrie, R.P.Mcgeary, K.Schafer, J.L.Martin, D.P.Fairlie. D-Tyrosine As A Chiral Precusor to Potent Inhibitors of Human Nonpancreatic Secretory Phospholipase A2 (Iia) with Antiinflammatory Activity Chembiochem V. 4 181 2003.
ISSN: ISSN 1439-4227
PubMed: 12616631
DOI: 10.1002/CBIC.200390029