Ensemble refinement model

PDB 3VS3|dpdb_70jeedae

Ensemble refinement model

Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Program
PHENIX phenix.ensemble_refinement
Model type
Ensemble
Purpose
Refinement
Atoms
294,245
Residues
865
Protein chains
2
Alternate-location fraction
0%
Ligands
CA, CL, PTR, VSE

Evaluations

R-work
0.201
R-free
0.253
Clashscore
—

Macromolecules

The same in every model of this entry.

Entity 1
MoleculeChainsLengthOrganismUniProtDetails
Tyrosine-protein kinase HCK454
  • ConstructUNP residues 81-526
  • MutationsQ528E Q529E Q530I

Data

L0 Raw
L1 Processed
L2 Models
L3 Evaluations