wwPDB validation report of PDB entry 4C4E

PHOSPHOTYROSINE PICKED THREONINE-PROTEIN KINASE, PYT,

STRUCTURE-BASED DESIGN OF ORALLY BIOAVAILABLE PYRROLOPYRIDINE INHIBITORS OF THE MITOTIC KINASE MPS1

N-(3,4-DIMETHOXYPHENYL)-2-(1H-PYRAZOL-4-YL)-1H-PYRROLO[3,
2-C]PYRIDIN-6-AMINE (4T9): THE LIGAND IS MODELLED AT
PARTIAL OCCUPANCY ALONG WITH A MOLECULE OF PEG, WRAPPED
AROUND THE ACTIVE SITE LYS553. ALTHOUGH THE ELECTRON
DENSITY IS MODERATELY WEAK, AN OMIT MAP OF FO-FC DENSITY
DOES SUPPORT THIS BINDING MODE, AS DO ALL OF THE RELATED
STRUCTURES IN THIS SERIES OF PYRROLOPYRIDINES.

THE SEQUENCE INCLUDING HEXAHISTIDINE TAG IS AS DESCRIBED IN NAT. CHEM. BIOL. 2010, 6, 259-368.

DUAL SPECIFICITY PROTEIN KINASE TTK (E.C.2.7.12.1)

The largest off-origin peak in the Patterson function is 7.34% of the height of the origin peak. No significant pseudotranslation is detected.

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

structure factor analysis and validation

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