Ligand · ROC

ROC · (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide

ROC, (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide (C38 H50 N6 O5, 670.8 g/mol), in the MolNFT…

Component: ROC
Formula: C38 H50 N6 O5
Class: ligand
Structures: 2
PDB entries: 2

Binding sites

ROC in 2 structures; the first of them:

5KR2 · Protease PR5-SQV · ROC A101 · binds ASN25, GLY27, ALA28, ASP29, ASP30, ILE47, GLY48, GLY49 and 19 more
6XCZ · Porcine pepsin in complex with saquinavir · ROC A401 · binds ASP32, GLY34, SER35, ILE73, THR74, TYR75, GLY76, THR77 and 15 more

Residues it binds most

ILE 3, GLY 3, ASP 3, THR 3, VAL 3, ALA 2, ASN 2, PHE 3, PRO 2, LEU 3 (residue and the binding sites it lines).

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