5M0S: Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors

PDB ID: 5M0SDownload
MMDB ID: 153630
PDB Deposition Date: 2016/10/5
Updated in MMDB: 2024/10
Experimental Method:
x-ray diffraction
Resolution: 2.1  Å
Source Organism:
Similar Structures:
Biological Unit for 5M0S: monomeric; determined by author and by software (PISA)
Molecular Components in 5M0S
Label Count Molecule
Protein (1 molecule)
1
Ectonucleotide Pyrophosphatase/phosphodiesterase Family Member 2
(Gene symbol: Enpp2)
Molecule annotation
Chemicals and Non-standard biopolymers (43 molecules)
1
2
2-acetamido-2-deoxy-beta-D-glucopyranose2-acetamido-2-deoxy-beta-D-glucopyranose
2
1
beta-D-mannopyranosebeta-D-mannopyranose
3
6
alpha-D-mannopyranosealpha-D-mannopyranose
4
1
CALCIUM IONCALCIUM ION
5
2
ZINC IONZINC ION
6
13
IODIDE IONIODIDE ION
7
1
[3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate[3,5-bis(chloranyl)phenyl]methyl ~{N}-[2-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]carbamate
8
1
SODIUM IONSODIUM ION
9
11
THIOCYANATE IONTHIOCYANATE ION
10
5
GLYCEROLGLYCEROL
* Click molecule labels to explore molecular sequence information.
Citing MMDB
Madej T, Lanczycki CJ, Zhang D, Thiessen PA, Geer RC, Marchler-Bauer A, Bryant SH. " MMDB and VAST+: tracking structural similarities between macromolecular complexes. Nucleic Acids Res. 2014 Jan; 42(Database issue):D297-303