wwPDB validation report of PDB entry 2L2Y

Alaninamide, Bryamycin, Gargon, Thiactin

Thiostrepton derivative (epimer form of residue thc9:c5, in 5:1 chloroform-d ethanol-d5)

THIOSTREPTON IS A MEMBER OF A SULPHUR-RICH HETEROCYCLIC PEPTIDES
CLASS. ALL SHARE A MACROCYCLIC CORE, CONSISTING OF A
NITROGEN CONTAINING, SIX-MEMBERED RING CENTRAL TO DEHYDROAMINO
ACIDS AND A SUBSET OF FIVE MEMBER RING STRUCTURES INCLUDING
THIAZOLES, THIAZOLINES AND OXAZOLES.
HERE, THIOSTREPTON IS REPRESENTED BY THE SEQUENCE (SEQRES)

A MODIFIED QUINOLINE LINKED TO THE MAIN-CHAIN OF RESIDUE 1 AND THE SIDE-CHAIN OF RESIDUE 12. THE RESIDUE 9 HAS BEEN MODIFIED TO CYS.

simulated annealing, torsion angle dynamics

Brunger, Adams, Clore, Gros, Nilges and Read

Wrapper check: not enough residues in core to run NmrClust

assessment of nmr assigned chemical shifts

20191225.v01 (using entries in the PDB archive December 25th 2019)

geometric validation package for ligand chemistry in protein x-ray structures

geometric validation of nmr ensemble structure

domain identification of nmr ensemble structure

classification of nmr ensemble structure

nmr chemical shift validation and reference correction

random coil index prediction from nmr chemical shifts