1SEM

structural determinants of peptide-binding orientation and of sequence specificity in sh3 domains

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 30
  • Norm. En. per Res.: -5.4946
• 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	35.514	747.117	782.631	24	8	0	1703	0	2	3
A-C	-13.3123	-32.4278	-119.097	-164.8371	30	15	0	4082	1	4	0
A-D	0.0	0.0	-0.0367	-0.0367	4	0	0	25	0	0	0
B-C	0.0	0.0	-0.0126	-0.0126	3	0	0	11	0	0	0
B-D	-4.1499	-38.7156	-118.276	-161.1415	30	9	0	3946	2	4	0

Interface residues

• A-B: ALA161A, ALA161B, ARG177A, ARG177B, ASN206A, ASN212B, CYS209A, CYS209B, GLN160A, GLN160B, GLY178A, GLY178B, LEU162A, LEU162B, PHE163A, PHE163B, PRO210A, PRO210B, TYR207A, TYR211A, TYR211B, VAL159B, VAL208A, VAL208B
• A-C: ARG177A, ARG8C, ASN166A, ASN190A, ASN206A, ASP164A, ASP188A, GLN168A, GLU169A, GLU172A, ILE202A, LEU162A, PHE163A, PHE165A, PHE175A, PHE203A, PRO167A, PRO189A, PRO204A, PRO2C, PRO3C, PRO4C, PRO6C, PRO7C, SER205A, TRP191A, TRP192A, TYR207A, VAL208A, VAL5C
• A-D: GLN160A, PRO2D, PRO3D, TYR211A
• B-C: GLN160B, PRO3C, TYR211B
• B-D: ARG177B, ARG8D, ASN166B, ASN190B, ASN206B, ASP164B, ASP188B, GLN168B, GLU169B, GLU172B, ILE202B, LEU162B, PHE163B, PHE165B, PHE203B, PRO167B, PRO189B, PRO204B, PRO2D, PRO3D, PRO4D, PRO6D, PRO7D, SER170B, SER205B, TRP191B, TRP192B, TYR207B, VAL208B, VAL5D