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Ensemble refinement model

PDB 4I0Z|dpdb_m0ay6bpz

Ensemble refinement model

Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates

Program
PHENIX 2.0_5824
Model type
Ensemble
Purpose
Refinement
Atoms
165,319
Residues
390
Protein chains
1
Alternate-location fraction
0%
Ligands
1BB, ZN

Evaluations

R-work
0.186
R-free
0.219
Clashscore
—

Macromolecules

The same in every model of this entry.

Entity 1
MoleculeChainsLengthOrganismUniProtDetails
2-{(1S)-1-[(6-CHLORO-3,3-DIMETHYL-3,4-DIHYDROISOQUINOLIN-1-YL)AMINO]-2-PHENYLETHYL}-4-OXO-1,4-DIHYDROPYRIMIDINE-5-CARBONITRILE406
  • Constructunp residues 57-453

Data

L0 Raw
L1 Processed
L2 Models
L3 Evaluations