Ligand name: Caffeine
PDB ligand accession: CFF
DrugBank: DB00201
InChI Key: RYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES: Cn1cnc2c1C(=O)N(C(=O)N2C)C
Drug action: inhibitor

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organoheterocyclic compounds
    • Class: Imidazopyrimidines
      • Subclass: Purines and purine derivatives

List of PDB structures and/or AlphaFold models with target protein P42336

PDB/AF Accession	PyMOL script	Experimental / Predicted	Interacting ECOD domains	ECOD X-group name
P42336	Download	Predicted	P42336_F1_nD4 P42336_F1_nD1 P42336_F1_nD2 P42336_F1_nD3	Protein kinase/SAICAR synthase/ATP-grasp beta-Grasp Immunoglobulin-like beta-sandwich Repetitive alpha hairpins
2ENQ		Predicted	e2enqA1
2RD0		Predicted	e2rd0A4 e2rd0A3 e2rd0A2 e2rd0A5 e2rd0A1
3HHM		Predicted	e3hhmA3 e3hhmA6 e3hhmA4 e3hhmA1 e3hhmA5
3HIZ		Predicted	e3hizA3 e3hizA4 e3hizA2 e3hizA1 e3hizA5
3ZIM		Predicted	e3zimA5 e3zimA1 e3zimA3 e3zimA4
4JPS		Predicted	e4jpsA4 e4jpsA3 e4jpsA2 e4jpsA5 e4jpsA1
4L1B		Predicted	e4l1bA2 e4l1bA6 e4l1bA4 e4l1bA3 e4l1bA5
4L23		Predicted	e4l23A6 e4l23A7 e4l23A3 e4l23A5 e4l23A1
4L2Y		Predicted	e4l2yA4 e4l2yA3 e4l2yA1 e4l2yA2 e4l2yA5
4OVU		Predicted	e4ovuA2 e4ovuA1 e4ovuA5 e4ovuA4 e4ovuA3
4OVV		Predicted	e4ovvA1 e4ovvA4 e4ovvA3 e4ovvA2 e4ovvA5
4TUU		Predicted	e4tuuA4 e4tuuA1 e4tuuA3 e4tuuA2
4TV3		Predicted	e4tv3A4 e4tv3A1 e4tv3A3 e4tv3A2
4WAF		Predicted	e4wafA4 e4wafA3 e4wafA2 e4wafA5 e4wafA1
4YKN		Predicted	e4yknA4 e4yknA3 e4yknA2 e4yknA7 e4yknA1
4ZOP		Predicted	e4zopA4 e4zopA3 e4zopA2 e4zopA5 e4zopA1
5DXH		Predicted	e5dxhA5 e5dxhD2 e5dxhA2 e5dxhD3 e5dxhA4 e5dxhD5 e5dxhA3 e5dxhD4 e5dxhA1 e5dxhD1
5DXT		Predicted	e5dxtA1 e5dxtA2 e5dxtA4 e5dxtA3
5FI4		Predicted	e5fi4A3 e5fi4A4 e5fi4A2 e5fi4A5 e5fi4A1
5ITD		Predicted	e5itdA4 e5itdA2 e5itdA1 e5itdA3 e5itdA5
5SW8		Predicted	e5sw8A3 e5sw8A5 e5sw8A4 e5sw8A1 e5sw8A2
5SWG		Predicted	e5swgA2 e5swgA5 e5swgA4 e5swgA3 e5swgA1
5SWO		Predicted	e5swoA3 e5swoA2 e5swoA5 e5swoA1 e5swoA4
5SWP		Predicted	e5swpA4 e5swpA3 e5swpA2 e5swpA1 e5swpA5
5SWR		Predicted	e5swrA1 e5swrA3 e5swrA4 e5swrA5 e5swrA2
5SWT		Predicted	e5swtA3 e5swtA4 e5swtA1 e5swtA2 e5swtA5
5SX8		Predicted	e5sx8A1 e5sx8A2 e5sx8A4 e5sx8A3 e5sx8A5
5SX9		Predicted	e5sx9A1 e5sx9A5 e5sx9A2 e5sx9A4 e5sx9A3
5SXA		Predicted	e5sxaA1 e5sxaA5 e5sxaA2 e5sxaA4 e5sxaA3
5SXB		Predicted	e5sxbA3 e5sxbA2 e5sxbA5 e5sxbA4 e5sxbA1
5SXC		Predicted	e5sxcA5 e5sxcA2 e5sxcA4 e5sxcA3 e5sxcA1
5SXD		Predicted	e5sxdA2 e5sxdA4 e5sxdA1 e5sxdA3 e5sxdA5
5SXE		Predicted	e5sxeA1 e5sxeA4 e5sxeA3 e5sxeA5 e5sxeA2
5SXF		Predicted	e5sxfA5 e5sxfA3 e5sxfA2 e5sxfA1 e5sxfA4
5SXI		Predicted	e5sxiA1 e5sxiA3 e5sxiA4 e5sxiA5 e5sxiA2
5SXJ		Predicted	e5sxjA5 e5sxjA1 e5sxjA4 e5sxjA2 e5sxjA3
5SXK		Predicted	e5sxkA1 e5sxkA5 e5sxkA3 e5sxkA4 e5sxkA2
5UBR		Predicted	e5ubrA3 e5ubrA1 e5ubrA2 e5ubrA4
5UK8		Predicted	e5uk8A3 e5uk8A1 e5uk8A4 e5uk8A2 e5uk8A5
5UKJ		Predicted	e5ukjA4 e5ukjA2 e5ukjA3 e5ukjA1 e5ukjA5
5UL1		Predicted	e5ul1A2 e5ul1A1 e5ul1A5 e5ul1A3 e5ul1A4
5XGH		Predicted	e5xghA4 e5xghA2 e5xghA5 e5xghA1 e5xghA3
5XGI		Predicted	e5xgiA2 e5xgiA3 e5xgiA5 e5xgiA1 e5xgiA4
5XGJ		Predicted	e5xgjA3 e5xgjA2 e5xgjA1 e5xgjA5 e5xgjA4
6GVF		Predicted	e6gvfA1 e6gvfA2 e6gvfA3 e6gvfA4
6GVG		Predicted	e6gvgA4 e6gvgA2 e6gvgA1 e6gvgA3
6GVH		Predicted	e6gvhA3 e6gvhA1 e6gvhA2 e6gvhA4
6GVI		Predicted	e6gviA2 e6gviA4 e6gviA1 e6gviA3
6NCT		Predicted	e6nctA2 e6nctA5 e6nctA3 e6nctA4 e6nctA1
6OAC		Predicted	e6oacA4 e6oacA2 e6oacA1 e6oacA3
6PYS		Predicted	e6pysA2 e6pysA3 e6pysA4 e6pysA1