3DQS

structure of endothelial nos heme domain in complex with a inhibitor (+-)-n1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin- 3'-yl}-n2-(4'-chlorobenzyl)ethane-1,2-diamine

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 229
  • Norm. En. per Res.: -4.6289
• Hub Node: A(1)

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	-215.7875	-97.9253	-746.295	-1060.0078	229	34	11	30735	9	60	58

Interface residues

• A-B: ALA400A, ALA400B, ALA401A, ALA401B, ALA407A, ALA407B, ALA424A, ALA424B, ALA425A, ALA425B, ALA445A, ALA445B, ALA448A, ALA448B, ALA88A, ALA88B, ARG100A, ARG100B, ARG109B, ARG185A, ARG185B, ARG367A, ARG367B, ARG374A, ARG374B, ARG72A, ARG72B, ARG99A, ARG99B, ASN376A, ASN405A, ASN405B, ASN468A, ASN468B, ASN75A, ASN75B, ASP371A, ASP371B, ASP398A, ASP398B, ASP421A, ASP421B, ASP446A, ASP446B, ASP84A, ASP84B, ASP93A, ASP93B, CYS101A, CYS101B, CYS370A, CYS370B, CYS87A, CYS87B, CYS96A, CYS96B, GLN413A, GLN413B, GLN464A, GLN464B, GLN89A, GLN89B, GLN91A, GLN91B, GLN92A, GLN92B, GLU403A, GLU403B, GLU465A, GLU465B, GLU77A, GLU77B, GLY103A, GLY103B, GLY365A, GLY365B, GLY456A, GLY456B, GLY67A, GLY79A, GLY79B, GLY94A, GLY94B, HIS319A, HIS319B, HIS373A, HIS373B, HIS410A, HIS410B, HIS422A, HIS422B, HIS423A, HIS423B, HIS463A, HIS463B, ILE404A, ILE404B, ILE419A, ILE419B, ILE450A, ILE450B, ILE454A, ILE454B, ILE470A, ILE470B, ILE81A, ILE81B, LEU102A, LEU102B, LEU105A, LEU105B, LEU107A, LEU107B, LEU322A, LEU322B, LEU378A, LEU378B, LEU387A, LEU387B, LEU395A, LEU395B, LEU406A, LEU406B, LEU409A, LEU409B, LEU458A, LEU458B, LEU471A, LEU471B, LEU78A, LEU78B, LEU86A, LEU86B, LYS397A, LYS397B, LYS399A, LYS399B, LYS69A, LYS69B, LYS74A, LYS74B, MET385A, MET385B, MET466A, MET466B, PHE462A, PHE462B, PHE70A, PHE70B, PRO108A, PRO108B, PRO320A, PRO320B, PRO372A, PRO372B, PRO444A, PRO444B, PRO452A, PRO452B, PRO453A, PRO453B, PRO460A, PRO460B, PRO68A, PRO71A, PRO71B, PRO95A, PRO95B, PRO98A, PRO98B, SER104A, SER104B, SER361A, SER361B, SER393A, SER393B, SER394A, SER394B, SER455A, SER455B, SER457A, SER457B, SER90A, SER90B, THR321A, THR321B, THR362A, THR362B, THR366A, THR366B, THR391A, THR391B, THR392A, THR392B, THR426B, THR459A, THR459B, THR82A, THR97A, THR97B, TRP396A, TRP396B, TRP447A, TRP447B, TRP449A, TRP449B, TRP76A, TRP76B, TYR469A, TYR469B, TYR83A, VAL106A, VAL106B, VAL402A, VAL402B, VAL408A, VAL408B, VAL420A, VAL420B, VAL427A, VAL427B, VAL451A, VAL451B, VAL461A, VAL461B, VAL467A, VAL467B, VAL73A, VAL73B