This service generates a 3D model of protein-compound complex for a given query protein sequence and query compound, using a homologous protein complex 3D structure as a template.
A query amino acid sequeuce is input by UniProt ID, one letters amino acid sequence, [PDB_ID]+[Chain Identifier] or uploading your PDB file, . A query compound can be input by three ways: input 3-letter compound code of PDB, input a SMILES string, or uploading chemical coumpound file (in SDF, MOL, MOL2 or PDB).
Upload your PDB file:
KEGG compound/drug code(recommended):
(D07608, D00002, D01977...)
Upload your 3D compound structure file (recommended):
SMILES string(2D;not recommended):
Draw a query compound by JSME editor (2D;not recommended)
CAUTION: an uploading compound file should have a proper 3D conformation. A planar 2D structure and a SMILES string are not good for correct 3D modeling. We recommended to input PDB 3-letter or KEGG code, or to upload a compound file with 3D structure.