Ligand name: Tofacitinib
PDB ligand accession: MI1
DrugBank: DB08895
InChI Key: UJLAWZDWDVHWOW-YPMHNXCESA-N
SMILES: CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
Drug action: inhibitor

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Piperidines
      • Subclass: N-acylpiperidines

List of drug binding-associated PTMs

List of PDB structures and/or AlphaFold models with target protein P23458

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name
P23458	Download	Predicted	P23458_F1_nD5	Protein kinase/SAICAR synthase/ATP-grasp
3EYG		Predicted	e3eygA1
3EYH		Predicted	e3eyhA1
4E4L		Predicted	e4e4lA1 e4e4lE2 e4e4lB2 e4e4lD2
4E4N		Predicted	e4e4nB2 e4e4nA2
4E5W		Predicted	e4e5wB2 e4e5wA2
4EHZ		Predicted	e4ehzA1 e4ehzC2 e4ehzB2 e4ehzD2
4EI4		Predicted	e4ei4B2 e4ei4A2
4FK6		Predicted	e4fk6A1 e4fk6B2
4I5C		Predicted	e4i5cB1 e4i5cA2
4IVB		Predicted	e4ivbB2 e4ivbA2
4IVC		Predicted	e4ivcB2 e4ivcA2
4IVD		Predicted	e4ivdB2 e4ivdA2
4K6Z		Predicted	e4k6zA1
4K77		Predicted	e4k77A1 e4k77B1
4L00		Predicted	e4l00A1 e4l00B1
4L01		Predicted	e4l01A1 e4l01B1
5E1E		Predicted	e5e1eA1 e5e1eB1
5HX8		Predicted	e5hx8B1 e5hx8A1
5IXD		Predicted	e5ixdA3 e5ixdA1 e5ixdA2 e5ixdA4
5IXI		Predicted	e5ixiA1 e5ixiA2 e5ixiA3 e5ixiA4
5KHW		Predicted	e5khwA1 e5khwB1
5KHX		Predicted	e5khxA1
5L04		Predicted	e5l04A4 e5l04A3 e5l04A1 e5l04A2
5WO4		Predicted	e5wo4A1 e5wo4B1
6AAH		Predicted	e6aahA1 e6aahB1
6BBU		Predicted	e6bbuA1
6C7Y		Predicted	e6c7yA1
6DBN		Predicted	e6dbnA1
6ELR		Predicted	e6elrA1 e6elrB1
6GGH		Predicted	e6gghB1 e6gghA1
6HZU		Predicted	e6hzuA1 e6hzuB1
6N77		Predicted	e6n77B1 e6n77A1
6N78		Predicted	e6n78A1
6N79		Predicted	e6n79A1
6N7A		Predicted	e6n7aB1 e6n7aA1
6N7B		Predicted	e6n7bA1
6N7C		Predicted	e6n7cA1 e6n7cB1
6N7D		Predicted	e6n7dA1