3BPR

crystal structure of catalytic domain of the proto-oncogene tyrosine- protein kinase mer in complex with inhibitor c52

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 61
  • Norm. En. per Res.: -2.4753
• Hub Node: A(1)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-50.2569	33.5423	-229.978	-246.6926	102	10	0	9938	0	32	35
B-C	0.0	0.0	-10.9387	-10.9387	20	0	0	546	0	4	6
C-D	-22.8072	-31.8189	-96.3651	-150.9912	61	3	1	4370	4	19	22

Interface residues

• A-B: ALA794A, ALA794B, ARG687A, ARG687B, ARG796A, ARG796B, ARG818A, ARG818B, ASP678A, ASP678B, ASP824A, ASP824B, ASP827A, ASP827B, CYS825A, CYS825B, GLN805A, GLN805B, GLN821A, GLN821B, GLU595A, GLU595B, GLU597A, GLU597B, GLU689A, GLU689B, GLU792A, GLU792B, GLU808A, GLU808B, GLU823A, GLU823B, GLY594A, GLY594B, GLY596A, GLY691A, GLY691B, GLY797A, GLY797B, GLY803A, GLY803B, HIS680A, HIS680B, HIS694A, HIS694B, HIS807A, HIS807B, ILE592A, ILE592B, ILE695A, ILE695B, ILE793A, LEU593A, LEU593B, LEU683A, LEU683B, LEU684A, LEU684B, LEU688A, LEU688B, LEU819A, LEU819B, LYS693A, LYS693B, LYS820A, LYS820B, MET798A, MET798B, PRO692A, PRO692B, PRO800A, PRO800B, PRO802A, PRO802B, PRO822A, PRO822B, SER686A, SER686B, THR681A, THR681B, THR690A, THR690B, THR795A, THR795B, THR799A, THR799B, TRP791A, TRP791B, TYR682A, TYR682B, TYR685A, TYR685B, TYR801A, TYR801B, TYR812A, TYR812B, TYR830A, TYR830B, VAL601A, VAL601B, VAL804A, VAL804B
• B-C: ARG584B, ARG584C, ASN575C, ASN585B, ASP579B, ASP583B, CYS656B, GLN662C, GLU578B, GLU632B, GLU658C, ILE582B, ILE631B, ILE657B, ILE657C, LEU586B, MET659B, MET659C, SER661C, VAL581B
• C-D: ARG651C, ARG717C, ARG838C, ARG844C, ARG851C, ASN605D, ASN716C, ASN718C, ASP610D, ASP643C, ASP733D, ASP843C, GLN608D, GLN853C, GLU603D, GLU712C, GLU828C, GLU831C, GLU855C, GLU859C, GLY590D, GLY604D, GLY611D, ILE588D, LEU587D, LEU589D, LEU593D, LEU606D, LEU614D, LEU709C, LEU714C, LEU842C, LEU850C, LEU852C, LEU854C, LEU857C, LYS591D, LYS607D, LYS615D, LYS675D, LYS780C, LYS856C, MET602D, MET735D, PHE673D, PHE719C, PHE847C, PRO845C, SER613D, SER645C, SER715C, SER835C, SER848C, THR612D, THR690D, THR846C, TYR676D, TYR713C, VAL616D, VAL618D, VAL849C