1MCS

principles and pitfalls in designing site directed peptide ligands

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-P
  • Int. Res.: 25
  • Norm. En. per Res.: -3.3704
• Hub Node: A(2)

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	-23.1375	17.9303	-379.075	-384.2822	196	50	16	17336	0	30	25
A-P	0.0	-14.1383	-70.1205	-84.2588	25	8	0	2172	1	4	3
B-P	0.0	0.0	-18.8402	-18.8402	16	0	0	743	0	3	1

Interface residues

• A-B: ALA131A, ALA134A, ALA134B, ALA177A, ALA177B, ALA178A, ALA178B, ALA211A, ALA211B, ALA3A, ALA3B, ALA42A, ALA42B, ALA45A, ALA45B, ARG56A, ARG56B, ASN173A, ASN173B, ASN174A, ASN174B, ASN98A, ASN98B, ASP142A, ASP142B, ASP87A, ASP87B, ASP97A, ASP97B, CYS138A, CYS138B, CYS215A, CYS215B, CYS90A, CYS90B, GLN130B, GLN171A, GLN171B, GLN39A, GLN40A, GLN40B, GLN6A, GLN6B, GLU127A, GLU127B, GLU128A, GLU128B, GLU164A, GLU164B, GLU214A, GLU214B, GLU52A, GLU52B, GLU94A, GLY102A, GLY102B, GLY104A, GLY104B, GLY162B, GLY43A, GLY43B, GLY59A, GLY95A, GLY95B, HIS41A, HIS41B, ILE140A, ILE140B, ILE49A, ILE49B, ILE50A, LEU121A, LEU121B, LEU129A, LEU129B, LEU136A, LEU136B, LEU139A, LEU139B, LEU182A, LEU182B, LEU184A, LEU4A, LEU4B, LYS106A, LYS106B, LYS133A, LYS133B, LYS167A, LYS167B, LYS170A, LYS170B, LYS175A, LYS175B, LYS208A, LYS208B, LYS44A, LYS44B, LYS47A, LYS47B, LYS55A, LYS55B, PHE101A, PHE101B, PHE122A, PHE122B, PHE143A, PHE143B, PHE99A, PHE99B, PRO123A, PRO123B, PRO124A, PRO124B, PRO168A, PRO168B, PRO1A, PRO1B, PRO46A, PRO46B, PRO57A, PRO57B, SER125A, SER125B, SER126A, SER126B, SER141A, SER141B, SER169A, SER169B, SER172A, SER172B, SER179A, SER179B, SER180A, SER180B, SER183A, SER183B, SER216A, SER216B, SER2B, SER36A, SER36B, SER58A, SER58B, SER91A, SER91B, SER92A, SER92B, SER96A, SER96B, THR103A, THR103B, THR118A, THR118B, THR120A, THR120B, THR135A, THR135B, THR165A, THR165B, THR166A, THR166B, THR209A, THR209B, THR213A, THR213B, TRP152B, TYR176A, TYR176B, TYR181A, TYR181B, TYR34A, TYR34B, TYR38A, TYR38B, TYR51A, TYR51B, TYR89A, TYR89B, TYR93A, TYR93B, VAL100A, VAL100B, VAL119A, VAL119B, VAL137A, VAL137B, VAL163A, VAL163B, VAL210A, VAL210B, VAL48A, VAL48B, VAL60A, VAL60B
• A-P: ASN33A, ASN98A, ASP97A, CYS90A, GLN1P, GLU52A, GLU94A, HIS3P, ILE50A, LEU4A, PHE101A, PHE99A, SER36A, SER91A, SER92A, TRP37A, TYR32A, TYR34A, TYR38A, TYR51A, TYR93A, VAL100A, VAL35A, VAL48A, VAL53A
• B-P: ASP97B, GLN1P, GLU52B, HIS3P, ILE50B, PHE101B, PHE99B, SER36B, SER91B, SER92B, SER96B, TYR34B, TYR38B, TYR51B, TYR93B, VAL48B