3N7Y

crystal structure of the grb2 sh2 domain in complex with a 20-membered macrocyclic ligand having the sequence pyvnv

• Total interactions analyzed: 15
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-F
  • Int. Res.: 24
  • Norm. En. per Res.: -3.8726
• Hub Node: A(3)

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	0.0	1.6273	-22.7187	-21.0914	26	0	0	1185	0	10	11
A-C	0.0	0.9044	-31.9949	-31.0905	28	0	0	1540	0	15	13
A-D	-26.0073	0.0	-62.6247	-88.632	24	2	1	2347	0	0	0
B-E	-28.1978	0.0	-63.271	-91.4688	26	2	1	2318	0	0	0
C-F	-27.4251	0.0	-65.5172	-92.9423	24	2	1	2259	0	0	0

Interface residues

• A-B: ALA68A, ALA70A, ALA91A, ARG136B, ARG67A, ASP133B, GLN145B, GLU130B, GLU72A, GLU89A, HIS135B, ILE65A, LYS124B, LYS64A, LYS69A, PHE125B, PHE147B, PRO66A, PRO92A, SER137B, SER139B, SER88A, SER90A, THR138B, TYR134B, VAL123B
• A-C: ALA68C, ALA70C, ARG136A, ARG67C, ARG86C, ASN126A, ASP133A, GLN145A, GLU130A, GLU71C, GLU72C, GLU89C, HIS135A, ILE65C, LYS124A, LYS64C, LYS69C, MET73C, PHE125A, PHE147A, PRO66C, SER137A, SER139A, SER90C, THR138A, TYR134A, VAL122A, VAL123A
• A-D: ARG142A, ARG67A, ASN143A, ASN3D, ASP104A, GLN106A, GLN144A, HIS107A, ILE146A, LEU111A, LEU120A, LEU131A, LEU97A, LYS109A, PHE108A, PHE119A, SER141A, TRP121A, VAL105A, VAL110A, VAL140A, VAL2D, VAL4D, VAL99A
• B-E: ARG142B, ARG67B, ASN143B, ASN3E, GLN106B, GLN144B, HIS107B, ILE146B, LEU111B, LEU120B, LEU131B, LEU97B, LYS109B, PHE101B, PHE108B, PHE119B, SER141B, SER96B, SER98B, TRP121B, VAL105B, VAL110B, VAL140B, VAL2E, VAL4E, VAL99B
• C-F: ARG142C, ASN143C, ASN3F, GLN106C, GLN144C, HIS107C, ILE146C, LEU111C, LEU120C, LEU131C, LEU97C, LYS109C, PHE108C, PHE119C, SER141C, SER96C, SER98C, TRP121C, VAL105C, VAL110C, VAL140C, VAL2F, VAL4F, VAL99C