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PDB 4I0Z|dpdb_m0ay6bpz

qFit model

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

Program
Phenix 2.0_5824
Model type
Multiconformer
Purpose
Model Building
Atoms
4,941
Residues
390
Protein chains
1
Alternate-location fraction
41.79%
Ligands
1BB, ZN

Evaluations

R-work
0.198
R-free
0.250
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