Summary
Ligand ID 376
Biomolecule ID 157
Path 166D/1/B/PET`25
PDB Chain ID B
Name PET
Isomeric SMILES Bound c1cc(ccc1C(=[NH2+])N)OCCOCCOc2ccc(cc2)C(=[NH2+])N
Residue Number 25
Heavy Atoms 25
Gini Index (Contacts) 0.17

Ligand Fragment ID Depiction Ligand ID Fragment ID Hit NPR1 NPR2 ASA Buriedness AASA Buriedness PASA Buriedness FCD FAD Root
40228 376 193644 1 0.77 0.83 0.69 1.0 1.0 True
40227 376 71860 2 0.79 0.82 0.73 1.09 1.25 False
40226 376 71860 1 0.76 0.81 0.68 0.91 0.98 False
40225 376 41035 2 0.78 0.84 0.69 1.09 1.22 False
40224 376 41035 1 0.75 0.82 0.64 0.91 1.02 False
40223 376 28817 2 0.76 0.84 0.64 0.88 1.07 False
40222 376 28817 1 0.79 0.86 0.69 1.11 1.2 False
40221 376 12194 2 0.79 0.84 0.71 1.13 1.26 False
40220 376 12194 1 0.73 0.81 0.62 0.8 1.0 False
40219 376 11612 2 0.83 0.86 0.58 1.15 1.36 False
40218 376 11612 1 0.83 0.84 0.75 0.99 1.26 False
40217 376 6130 2 0.83 0.84 0.75 1.02 1.36 False
40216 376 6130 1 0.82 0.85 0.58 1.16 1.42 False
40215 376 1872 2 0.81 0.81 0.91 1.21 False
40214 376 1872 1 0.84 0.84 1.18 1.48 False
40213 376 1140 2 0.8 0.81 0.77 1.05 2.04 False
40212 376 1140 1 0.83 0.82 0.87 1.09 1.49 False
Protein Fragment Chain Secondary Structure Length Sequence N-Terminal C-Terminal Completeness