wwPDB validation report of PDB entry 2H96

C-jun-amino-terminal kinase-interacting protein 1

Stress-activated protein kinase JNK1, c-Jun N-terminal kinase 1, JNK-46

JNK-interacting protein 1, JIP-1, JNK MAP kinase scaffold protein 1, Islet-brain 1, IB-1, Mitogen-activated protein kinase 8-interacting protein 1

Pyrazoloquinolones as Novel, Selective JNK1 inhibitors

Selective aminopyridine-based C-Jun N-terminal kinase inhibitors with cellular activity

Due to a feature in the refinement program, the structure was refined with OXT on one or more residues that is not the terminal residue of the sequence. In all these instances the OXT was changed to N of the next residue.

THE AUTHOR STATES:
ALTHOUGH THE DATA IN THE HIGHEST RESOLUTION SHELL
HAD POOR AGREEMENT FACTOR, IT WAS DECIDED TO INCLUDE
THEM IN THE REFINEMENT BECAUSE THEY WERE RELATIVELY STRONG
FOR THESE WEAK-DIFFRACTING CRYSTALS AND TO ADD MORE DATA
GIVEN THE LARGE NUMBER OF ATOMS IN THE ASYMMETRIC UNIT.

THE REFINEMENT OF INDIVIDUAL, RESTRAINT, B-FACTORS DROPPED
BOTH THE R- AND THE R-FREE AND SO IT WAS CONSIDERED TO BE
REASONABLE. HOWEVER, THE INDIVIDUAL VALUES REFLECT MORE
TRENDS THAN INDIVIDUAL DIFFERENCES. THEY HAVE BEEN
RETAINED IN THE ENTRY SPECIALLY TO SHOW DIFFERENCES BETWEEN
THE SO4 IONS AND LIGANDS, AND AMONG DIFFERENT AMINO ACIDS
IN THE CHAIN. THE DIFFERENCES AMONG INDIVDUAL ATOMS/GROUPS
WITHIN EACH RESIDUE SHOULD BE CONSIDERED ONLY AS A TREND.

Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors

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

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