Calcium in PDB 5wpu: Crystal Structure HPIC1 Y101S

The structure of Crystal Structure HPIC1 Y101S, PDB code: 5wpu was solved by S.A.Newmister, S.Li, M.Garcia-Borras, J.N.Sanders, S.Yang, A.N.Lowell, F.Yu, J.L.Smith, R.M.Williams, K.N.Houk, D.H.Sherman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.21 / 1.39
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.936, 49.622, 53.438, 90.00, 110.31, 90.00
R / Rfree (%)	15 / 18.2

The binding sites of Calcium atom in the Crystal Structure HPIC1 Y101S (pdb code 5wpu). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure HPIC1 Y101S, PDB code: 5wpu:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure HPIC1 Y101S


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure HPIC1 Y101S within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:16.0 occ:1.00 OD1 A:ASP175 2.3 17.5 1.0 OD1 A:ASN137 2.3 17.1 1.0 O A:LEU147 2.3 17.4 1.0 O A:GLY149 2.4 16.8 1.0 O A:PHE138 2.4 17.5 1.0 O A:HOH510 2.4 19.5 1.0 CG A:ASN137 3.4 15.9 1.0 CG A:ASP175 3.5 18.6 1.0 C A:PHE138 3.5 16.1 1.0 C A:GLY149 3.5 17.1 1.0 C A:LEU147 3.6 16.3 1.0 N A:GLY149 3.8 15.5 1.0 C A:ALA148 3.9 15.9 1.0 ND2 A:ASN137 4.0 16.0 1.0 CA A:ALA148 4.0 15.4 1.0 C A:ASN137 4.2 15.1 1.0 OD2 A:ASP175 4.2 19.8 1.0 N A:PHE138 4.2 15.0 1.0 N A:ALA148 4.3 17.0 1.0 CA A:GLY149 4.3 15.5 1.0 N A:GLY139 4.4 17.3 1.0 O A:ASN137 4.4 17.2 1.0 CA A:GLY139 4.4 18.3 1.0 O A:ALA148 4.4 18.0 1.0 CA A:PHE138 4.5 15.8 1.0 N A:PHE150 4.6 16.1 1.0 CB A:ASP175 4.6 17.4 1.0 CB A:ASN137 4.6 15.7 1.0 CA A:LEU147 4.7 15.4 1.0 CA A:ASN137 4.7 15.6 1.0 CD1 A:PHE138 4.7 20.3 1.0 CA A:PHE150 4.7 15.9 1.0 CB A:LEU147 4.8 15.8 1.0 O A:PHE210 4.8 16.9 1.0 CA A:ASP175 4.8 17.5 1.0 O A:HOH543 4.9 25.0 1.0 O A:GLY212 5.0 16.3 1.0 CB A:PHE210 5.0 17.7 1.0

Calcium binding site 2 out of 2 in the Crystal Structure HPIC1 Y101S


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure HPIC1 Y101S within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:17.7 occ:1.00 O A:GLU95 2.3 19.8 1.0 O A:ASN98 2.4 18.4 1.0 OD1 A:ASP216 2.4 18.6 1.0 OE2 A:GLU95 2.4 19.3 1.0 O A:GLY37 2.4 18.9 1.0 OE1 A:GLU39 2.4 19.1 1.0 OD2 A:ASP216 2.7 19.4 1.0 CG A:ASP216 2.9 19.0 1.0 C A:GLU95 3.3 20.4 1.0 C A:GLY37 3.4 18.1 1.0 C A:ASN98 3.5 17.1 1.0 CD A:GLU95 3.6 22.5 1.0 CD A:GLU39 3.6 20.8 1.0 CA A:GLY37 3.7 18.9 1.0 N A:ASN98 3.9 19.1 1.0 CB A:GLU95 3.9 20.0 1.0 CA A:GLU95 4.1 19.6 1.0 CA A:ASN98 4.2 18.1 1.0 CG A:GLU39 4.2 20.1 1.0 N A:GLY96 4.3 21.8 1.0 N A:GLU95 4.3 20.2 1.0 CG A:GLU95 4.4 21.7 1.0 CA A:GLY96 4.4 21.4 1.0 CB A:ASP216 4.4 16.9 1.0 OE1 A:GLU95 4.5 25.3 1.0 N A:ILE99 4.5 17.0 1.0 C A:GLY96 4.6 21.4 1.0 OE2 A:GLU39 4.6 21.1 1.0 CB A:ASN98 4.6 17.5 1.0 N A:ARG97 4.6 20.5 1.0 N A:PHE38 4.6 18.0 1.0 CA A:ILE99 4.8 16.4 1.0 CB A:ALA93 4.8 18.5 1.0 C A:ARG97 4.9 19.3 1.0 N A:ASN217 4.9 17.1 1.0 N A:GLU39 4.9 18.1 1.0 C A:PHE38 5.0 17.5 1.0

S.A.Newmister, S.Li, M.Garcia-Borras, J.N.Sanders, S.Yang, A.N.Lowell, F.Yu, J.L.Smith, R.M.Williams, K.N.Houk, D.H.Sherman. Structural Basis of the Cope Rearrangement and Cyclization in Hapalindole Biogenesis. Nat. Chem. Biol. V. 14 345 2018.
ISSN: ESSN 1552-4469
PubMed: 29531360
DOI: 10.1038/S41589-018-0003-X