Calcium in PDB 1s22: Absolute Stereochemistry of Ulapualide A

The structure of Absolute Stereochemistry of Ulapualide A, PDB code: 1s22 was solved by J.S.Allingham, J.Tanaka, G.Marriott, I.Rayment, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.94 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.800, 75.200, 67.500, 90.00, 100.20, 90.00
R / Rfree (%)	15.2 / 17.9

The binding sites of Calcium atom in the Absolute Stereochemistry of Ulapualide A (pdb code 1s22). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Absolute Stereochemistry of Ulapualide A, PDB code: 1s22:

Calcium binding site 1 out of 1 in the Absolute Stereochemistry of Ulapualide A


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Absolute Stereochemistry of Ulapualide A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca400 b:12.0 occ:1.00 O3G A:ATP425 2.3 11.5 1.0 O2B A:ATP425 2.3 11.1 1.0 O A:HOH602 2.3 11.0 1.0 O A:HOH606 2.4 12.8 1.0 O A:HOH609 2.4 13.0 1.0 O A:HOH603 2.5 12.6 1.0 O A:HOH607 2.6 13.8 1.0 PG A:ATP425 3.5 11.6 1.0 PB A:ATP425 3.6 11.3 1.0 O3B A:ATP425 3.9 10.3 1.0 O1G A:ATP425 3.9 12.4 1.0 O A:HOH621 4.1 14.8 1.0 O3A A:ATP425 4.2 12.2 1.0 OE1 A:GLN137 4.3 11.9 1.0 CA A:GLY13 4.3 12.6 1.0 NZ A:LYS18 4.3 12.4 1.0 O1A A:ATP425 4.4 12.4 1.0 CD A:GLN137 4.5 10.8 1.0 O A:HOH608 4.6 14.0 1.0 OD2 A:ASP154 4.6 14.3 1.0 OD1 A:ASP11 4.6 12.9 1.0 OD2 A:ASP11 4.7 13.4 1.0 O A:HOH614 4.7 16.1 1.0 PA A:ATP425 4.8 12.4 1.0 O1B A:ATP425 4.8 11.5 1.0 O2G A:ATP425 4.8 12.2 1.0 OD1 A:ASP154 4.9 15.4 1.0 NE2 A:GLN137 4.9 11.4 1.0 CG A:GLN137 4.9 11.1 1.0

J.S.Allingham, J.Tanaka, G.Marriott, I.Rayment. Absolute Stereochemistry of Ulapualide A Org.Lett. V. 6 597 2004.
ISSN: ISSN 1523-7060
PubMed: 14961632
DOI: 10.1021/OL036458Y