3PSL

fine-tuning the stimulation of mll1 methyltransferase activity by a histone h3 based peptide mimetic

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 55
  • Norm. En. per Res.: -3.0202
• 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	-34.5203	6.5268	-54.4192	-82.4126	55	4	0	2596	2	30	25
A-C	-21.739	-18.6702	-125.572	-165.9812	55	5	3	4742	1	19	13
A-D	-12.418	-14.5971	-14.9154	-41.9306	20	1	0	923	1	6	6
B-D	-16.6841	-26.3497	-123.077	-166.1108	55	4	3	4881	1	16	14

Interface residues

• A-B: ALA169A, ALA65B, ARG154A, ARG196A, ASN130A, ASN130B, ASN323B, ASP107B, ASP108B, ASP150A, ASP150B, ASP172A, ASP172B, ASP192A, ASP302B, ASP66B, CYS205A, GLN204A, GLU151A, GLU151B, GLU322B, GLY193A, GLY89B, HIS170A, ILE90B, LEU167A, LEU194A, LEU88B, LYS109A, LYS109B, LYS207A, LYS259B, LYS325B, LYS46B, LYS67B, LYS87B, PHE133B, PHE149A, PHE149B, PRO168A, PRO173A, PRO173B, SER106B, SER129A, SER129B, SER171A, SER171B, SER190A, THR166A, THR208A, TRP198A, TYR131B, TYR191A, TYR191B, TYR260B
• A-C: ALA105A, ALA176A, ALA1C, ALA264A, ALA320A, ALA47A, ALA65A, ARG2C, ASN130A, ASN136A, ASP107A, ASP108A, ASP66A, ASP92A, CYS134A, CYS135A, CYS261A, GLU322A, GLY147A, GLY89A, ILE262A, ILE305A, ILE90A, LEU321A, LEU88A, LYS259A, LYS46A, LYS4C, LYS52A, PHE133A, PHE149A, PHE219A, PHE263A, PRO173A, SER106A, SER175A, SER218A, SER306A, SER49A, SER50A, SER63A, SER64A, SER91A, THR3C, TYR131A, TYR191A, TYR260A, VAL132A, VAL174A, VAL177A, VAL220A, VAL303A, VAL48A, VAL51A, VAL93A
• A-D: ALA169A, ALA1D, ARG154A, ARG196A, ARG2D, ASP150A, ASP172A, ASP192A, GLU151A, HIS170A, LEU167A, LYS4D, PHE149A, PRO168A, SER129A, SER152A, SER171A, THR166A, THR3D, VAL153A
• B-D: ALA105B, ALA176B, ALA1D, ALA264B, ALA320B, ALA47B, ALA65B, ARG2D, ASN130B, ASN136B, ASP107B, ASP66B, ASP92B, CYS134B, CYS135B, CYS261B, GLU322B, GLY147B, GLY89B, ILE262B, ILE305B, ILE90B, LEU321B, LEU88B, LYS259B, LYS46B, LYS4D, LYS52B, PHE133B, PHE149B, PHE219B, PHE263B, PRO173B, SER106B, SER148B, SER175B, SER218B, SER306B, SER49B, SER50B, SER63B, SER64B, SER91B, THR3D, TYR131B, TYR191B, TYR260B, VAL132B, VAL174B, VAL177B, VAL220B, VAL303B, VAL48B, VAL51B, VAL93B