3LKJ

small molecule inhibition of the tnf family cyokine cd40 ligand through a subunit fracture mechanism

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 87
  • Norm. En. per Res.: -2.8216
• 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	-47.4673	13.3232	-216.904	-251.0481	97	15	6	9444	0	2	8
A-C	0.0	8.2876	-19.0255	-10.7379	43	1	0	1174	0	1	1
B-C	-46.2697	5.9515	-205.16	-245.4782	87	13	8	8899	0	2	8

Interface residues

• A-B: ALA123A, ALA124A, ALA173A, ALA187B, ALA191B, ALA208B, ALA209B, ALA235B, ARG200B, ARG203B, ARG207B, ASN150A, ASN210A, ASN210B, CYS178A, CYS218A, GLN121A, GLN121B, GLN166B, GLN174A, GLN220A, GLN221A, GLN221B, GLN232B, GLU230B, GLY144A, GLY167B, GLY219A, GLY226A, GLY226B, GLY227B, GLY250A, GLY252A, GLY257A, HIS125A, HIS212B, HIS224A, HIS224B, ILE122A, ILE127A, ILE171B, ILE190B, ILE204B, ILE223A, ILE223B, LEU168B, LEU193B, LEU195B, LEU205B, LEU206B, LEU225A, LEU225B, LEU231B, LEU258A, LEU259A, LEU259B, LEU261A, LEU261B, LYS143A, LYS216A, LYS260A, LYS260B, MET148A, PHE177A, PHE177B, PHE189B, PHE229B, PHE253A, PHE256A, PRO188B, PRO217A, SER149A, SER179B, SER192B, SER197B, SER213B, SER222A, SER222B, SER248A, SER255A, THR147A, THR176A, THR211B, THR242B, THR251A, THR254A, TYR145A, TYR146A, TYR169B, TYR170A, TYR170B, TYR172A, TYR172B, VAL126A, VAL153A, VAL175A, VAL228B
• A-C: ALA208A, ALA209A, ARG207A, ASN210A, ASN210C, GLN121C, GLN174C, GLN220C, GLN221A, GLN221C, GLU230A, GLY167A, GLY219C, GLY226A, GLY226C, GLY227A, GLY252C, HIS125C, HIS224A, HIS224C, ILE190A, ILE223A, ILE223C, LEU168A, LEU206A, LEU225A, LEU259C, LEU261A, PHE229A, PHE253C, PRO188A, PRO217C, SER222C, THR176C, THR211A, THR211C, TYR145C, TYR146C, TYR169A, TYR170A, TYR170C, TYR172C, VAL228A
• B-C: ALA123B, ALA124B, ALA191C, ALA208C, ALA209C, ALA215B, ARG200C, ARG203C, ARG207C, ASN150B, ASN210B, ASN210C, CYS178B, CYS218B, GLN121B, GLN174B, GLN174C, GLN220B, GLN221B, GLN221C, GLU202C, GLU230C, GLY144B, GLY219B, GLY226C, GLY227C, GLY250B, GLY252B, GLY257B, HIS125B, HIS212B, HIS224B, HIS224C, ILE122B, ILE127B, ILE171C, ILE190C, ILE204C, ILE223B, ILE223C, LEU168C, LEU193C, LEU195C, LEU205C, LEU206C, LEU225C, LEU231C, LEU258B, LEU259B, LEU259C, LEU261B, LEU261C, LYS216B, LYS260B, LYS260C, MET148B, PHE177B, PHE177C, PHE189C, PHE201C, PHE229C, PHE253B, PHE256B, PRO188C, PRO217B, SER149B, SER179B, SER192C, SER222B, SER222C, SER248B, SER255B, THR147B, THR176B, THR211C, THR242C, THR251B, THR254B, TYR145B, TYR146B, TYR169C, TYR170B, TYR170C, TYR172B, VAL126B, VAL175B, VAL228C