3DPP

crystal structure of the substrate binding domain of e. coli dnak in complex with a long pyrrhocoricin-derived inhibitor peptide (form a)

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 18
  • Norm. En. per Res.: -4.4031
• 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	-18.9555	-35.1121	-69.9323	-123.9999	73	2	1	3150	5	55	55
A-C	-11.9519	-28.8515	-38.4519	-79.2553	18	2	0	1743	2	6	6
A-D	-11.921	0.0	-134.403	-146.324	55	1	5	5942	0	7	6
B-C	-17.859	0.0	-134.305	-152.164	54	4	5	6207	0	7	6
B-D	0.0	0.0	-3.9906	-3.9906	9	0	0	248	0	3	1

Interface residues

• A-B: ALA448A, ALA448B, ALA449A, ALA449B, ALA521A, ALA521B, ALA525A, ALA525B, ALA575A, ARG445A, ARG445B, ARG447A, ARG447B, ARG517A, ARG517B, ARG536A, ARG536B, ASN451A, ASN451B, ASN458B, ASN508B, ASN522A, ASN522B, ASP450A, ASP450B, ASP510A, ASP518A, ASP518B, ASP526A, ASP526B, ASP580A, GLN456A, GLN456B, GLU402A, GLU402B, GLU511A, GLU511B, GLU520B, GLU524A, GLU579A, GLU579B, GLY455B, GLY578A, GLY578B, HIS439A, HIS439B, ILE438B, ILE499B, LEU441A, LEU441B, LEU459B, LEU507B, LEU532A, LEU576A, LYS446B, LYS452A, LYS452B, LYS502B, LYS514A, LYS528A, LYS577A, LYS577B, MET515A, MET515B, PHE457B, PHE529A, PHE529B, SER453A, SER453B, SER505B, THR437A, THR437B, THR574A
• A-C: ALA519A, ALA521A, ARG11C, ARG517A, ASN415A, ASN522A, ASP518A, GLN513A, GLU520A, LYS414A, LYS514A, MET515A, PRO10C, PRO12C, PRO7C, PRO9C, THR8C, VAL516A
• A-D: ALA429A, ALA435A, ALA488A, ARG467A, ARG6D, ASN432A, ASN458A, ASN537A, ASP431A, ASP460A, GLN424A, GLN433A, GLN456A, GLN471A, GLN534A, GLU402A, GLU430A, GLU473A, GLU530A, GLY405A, GLY406A, GLY468A, HIS439A, HIS541A, ILE401A, ILE438A, ILE462A, ILE472A, LEU1D, LEU411A, LEU459A, LEU4D, LYS0D, MET404A, MET408A, MET469A, PHE426A, PHE457A, PRO470A, PRO5D, PRO7D, SER427A, SER434A, THR403A, THR409A, THR410A, THR428A, THR437A, THR8D, TYR2D, VAL407A, VAL425A, VAL436A, VAL474A, VAL533A
• B-C: ALA429B, ALA435B, ALA488B, ARG467B, ARG6C, ASN458B, ASN537B, ASP460B, ASP490B, GLN424B, GLN433B, GLN456B, GLN471B, GLU402B, GLU430B, GLU473B, GLU530B, GLY405B, GLY406B, GLY468B, HIS439B, HIS541B, HIS544B, ILE401B, ILE438B, ILE462B, ILE472B, LEU1C, LEU411B, LEU459B, LEU4C, LYS0C, MET404B, MET469B, PHE426B, PHE457B, PRO470B, PRO5C, PRO7C, PRO9C, SER427B, SER434B, THR403B, THR409B, THR410B, THR428B, THR437B, THR8C, TYR2C, VAL407B, VAL425B, VAL436B, VAL474B, VAL533B
• B-D: ARG6D, ASN508B, ASP510B, GLU509B, GLU511B, LYS514B, PRO5D, PRO7D, THR8D