Calcium in PDB 2p0r: Structure of Human Calpain 9 in Complex with Leupeptin

All present enzymatic activity of Structure of Human Calpain 9 in Complex with Leupeptin:
3.4.22.52;

The structure of Structure of Human Calpain 9 in Complex with Leupeptin, PDB code: 2p0r was solved by T.L.Davis, R.Paramanathan, J.R.Walker, C.Butler-Cole, P.J.Finerty Jr., J.Weigelt, M.Sundstrom, C.H.Arrowsmith, A.M.Edwards, A.Bochkarev, S.Dhe-Paganon, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.43 / 2.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.165, 97.165, 173.378, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 26.9

The binding sites of Calcium atom in the Structure of Human Calpain 9 in Complex with Leupeptin (pdb code 2p0r). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Structure of Human Calpain 9 in Complex with Leupeptin, PDB code: 2p0r:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Structure of Human Calpain 9 in Complex with Leupeptin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Human Calpain 9 in Complex with Leupeptin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1002 b:31.5 occ:1.00 O A:GLU316 2.3 31.5 1.0 OD2 A:ASP291 2.4 35.0 1.0 O A:HOH1068 2.4 19.2 1.0 O A:LEU312 2.5 37.1 1.0 OD1 A:ASP314 2.5 31.0 1.0 OE2 A:GLU284 2.6 25.4 1.0 OE1 A:GLU284 2.6 25.6 1.0 CD A:GLU284 3.0 28.6 1.0 CG A:ASP291 3.2 36.5 1.0 OD1 A:ASP291 3.3 31.9 1.0 CG A:ASP314 3.4 32.9 1.0 C A:GLU316 3.4 32.4 1.0 C A:LEU312 3.6 36.8 1.0 OD2 A:ASP314 3.8 31.0 1.0 O A:HOH1126 3.9 39.9 1.0 N A:GLU316 3.9 33.2 1.0 N A:ASP314 4.0 33.8 1.0 CA A:GLU316 4.1 32.8 1.0 N A:LEU312 4.2 38.1 1.0 CA A:LEU312 4.4 37.8 1.0 N A:PHE317 4.5 32.1 1.0 O A:THR310 4.5 40.2 1.0 N A:GLY315 4.5 33.2 1.0 CG A:GLU284 4.5 28.2 1.0 CB A:LEU312 4.5 37.9 1.0 CB A:ASP314 4.6 32.9 1.0 CB A:GLU316 4.6 32.8 1.0 N A:ASP313 4.6 35.8 1.0 CB A:ASP291 4.6 37.7 1.0 CA A:PHE317 4.7 31.8 1.0 O A:HOH1103 4.7 24.1 1.0 CA A:ASP314 4.7 33.3 1.0 CA A:ASP313 4.8 34.8 1.0 C A:GLY315 4.9 33.4 1.0 C A:ASP314 4.9 33.5 1.0 C A:ASP313 4.9 34.1 1.0 CB A:PHE317 5.0 32.2 1.0

Calcium binding site 2 out of 5 in the Structure of Human Calpain 9 in Complex with Leupeptin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of Human Calpain 9 in Complex with Leupeptin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1003 b:27.5 occ:1.00 O A:HOH1168 2.2 15.5 1.0 OE2 A:GLU167 2.4 30.5 1.0 OD2 A:ASP88 2.4 20.0 1.0 O A:GLY83 2.4 31.1 1.0 O A:HOH1007 2.5 22.2 1.0 O A:LEU81 2.5 34.3 1.0 OE1 A:GLU167 2.6 33.3 1.0 OD1 A:ASP88 2.8 23.7 1.0 CG A:ASP88 2.9 26.9 1.0 CD A:GLU167 2.9 32.1 1.0 C A:LEU81 3.6 34.8 1.0 C A:GLY83 3.6 32.3 1.0 C A:GLY82 4.1 33.8 1.0 OG1 A:THR85 4.2 30.1 1.0 O A:GLY82 4.2 33.8 1.0 N A:LEU81 4.2 34.9 1.0 CB A:ASP88 4.3 27.9 1.0 N A:GLY83 4.3 33.2 1.0 O A:HOH1058 4.3 27.9 1.0 NE1 A:TRP169 4.4 30.8 1.0 CG A:GLU167 4.4 31.4 1.0 N A:GLY82 4.4 34.6 1.0 O A:HOH1119 4.4 24.8 1.0 CA A:LEU81 4.4 35.2 1.0 CA A:GLY82 4.5 34.3 1.0 N A:THR85 4.5 30.6 1.0 CA A:GLY83 4.6 32.8 1.0 N A:ALA84 4.6 32.1 1.0 CA A:ALA84 4.7 31.4 1.0 CB A:LEU81 4.8 35.3 1.0 OG A:SER162 4.8 31.2 1.0

Calcium binding site 3 out of 5 in the Structure of Human Calpain 9 in Complex with Leupeptin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of Human Calpain 9 in Complex with Leupeptin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1005 b:51.6 occ:1.00 NE A:ARG60 3.0 47.3 1.0 CB A:ASN52 3.7 39.1 1.0 CD A:ARG60 3.7 46.0 1.0 ND2 A:ASN52 3.8 39.9 1.0 O A:HOH1039 3.8 24.3 1.0 CZ A:ARG60 4.0 47.6 1.0 NH2 A:ARG60 4.1 47.2 1.0 CG A:ASN52 4.2 40.1 1.0 N B:ARG245 4.4 50.4 1.0 CA B:ALA244 4.6 51.7 1.0 CB B:ALA244 4.8 51.2 1.0 CG A:ARG60 4.8 44.5 1.0 CA A:ASN52 5.0 38.5 1.0

Calcium binding site 4 out of 5 in the Structure of Human Calpain 9 in Complex with Leupeptin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of Human Calpain 9 in Complex with Leupeptin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1001 b:41.0 occ:1.00 OE2 B:GLU284 2.3 38.9 1.0 O B:LEU312 2.4 53.1 1.0 O B:GLU316 2.4 45.4 1.0 OE1 B:GLU284 2.5 40.3 1.0 OD2 B:ASP291 2.6 52.2 1.0 CD B:GLU284 2.8 41.1 1.0 OD2 B:ASP314 2.9 52.6 1.0 OD1 B:ASP291 3.0 50.6 1.0 CG B:ASP291 3.2 54.0 1.0 CB B:ASP314 3.2 49.9 1.0 CG B:ASP314 3.4 50.7 1.0 N B:ASP314 3.5 50.4 1.0 C B:LEU312 3.6 53.2 1.0 C B:GLU316 3.6 45.2 1.0 CA B:ASP314 4.0 50.0 1.0 N B:GLU316 4.1 46.0 1.0 N B:LEU312 4.2 54.8 1.0 CG B:GLU284 4.3 41.4 1.0 CA B:GLU316 4.4 45.6 1.0 N B:ASP313 4.5 52.5 1.0 CA B:LEU312 4.5 54.2 1.0 CA B:ASP313 4.5 51.7 1.0 C B:ASP313 4.5 50.9 1.0 N B:PHE317 4.6 45.0 1.0 N B:GLY315 4.6 48.4 1.0 OD1 B:ASP314 4.6 51.8 1.0 CB B:ASP291 4.7 56.1 1.0 CA B:PHE317 4.7 44.6 1.0 C B:ASP314 4.8 49.2 1.0 CB B:PHE317 4.8 44.2 1.0 O B:THR310 4.8 57.5 1.0 CB B:GLU316 4.9 45.5 1.0 CD2 B:LEU312 5.0 52.9 1.0

Calcium binding site 5 out of 5 in the Structure of Human Calpain 9 in Complex with Leupeptin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Structure of Human Calpain 9 in Complex with Leupeptin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1004 b:39.7 occ:1.00 O B:LEU81 2.1 47.3 1.0 OD2 B:ASP88 2.3 40.0 1.0 OE2 B:GLU167 2.4 40.5 1.0 O B:GLY83 2.6 43.8 1.0 OE1 B:GLU167 2.6 41.5 1.0 OD1 B:ASP88 2.8 40.4 1.0 CG B:ASP88 2.8 40.2 1.0 CD B:GLU167 2.8 43.9 1.0 C B:LEU81 3.3 47.1 1.0 C B:GLY83 3.8 43.9 1.0 N B:LEU81 4.1 47.6 1.0 OG1 B:THR85 4.1 40.6 1.0 C B:GLY82 4.2 45.6 1.0 CB B:ASP88 4.2 40.2 1.0 CA B:LEU81 4.2 47.5 1.0 N B:GLY82 4.3 46.6 1.0 O B:HOH1024 4.3 34.3 1.0 CG B:GLU167 4.3 44.5 1.0 CA B:GLY82 4.4 45.9 1.0 N B:GLY83 4.4 45.1 1.0 O B:GLY82 4.4 45.9 1.0 N B:THR85 4.5 41.5 1.0 NE1 B:TRP169 4.5 39.3 1.0 CB B:LEU81 4.7 47.4 1.0 N B:ALA84 4.7 43.1 1.0 CA B:GLY83 4.7 44.5 1.0 CA B:ALA84 4.7 42.4 1.0 OG B:SER162 4.9 35.7 1.0

T.L.Davis, R.Paramanathan, J.R.Walker, C.Butler-Cole, P.J.Finerty Jr., J.Weigelt, M.Sundstrom, C.H.Arrowsmith, A.M.Edwards, A.Bochkarev, S.Dhe-Paganon. Structures of Human Minicalpains Bound to Inhibitors To Be Published.