3B3O

structure of neuronal 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.: 228
  • Norm. En. per Res.: -4.0897
• 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	-160.7965	-38.8995	-732.76	-932.4559	228	37	14	29557	9	58	50

Interface residues

• A-B: ALA629A, ALA629B, ALA636A, ALA636B, ALA654A, ALA654B, ALA674A, ALA674B, ARG299A, ARG299B, ARG414A, ARG414B, ARG596A, ARG596B, ARG603A, ARG603B, ARG619A, ARG699A, ARG699B, ASN305A, ASN305B, ASN601A, ASN601B, ASN605A, ASN605B, ASN634A, ASN634B, ASN697A, ASN697B, ASP309A, ASP309B, ASP314A, ASP314B, ASP600A, ASP600B, ASP615A, ASP615B, ASP617A, ASP617B, ASP627A, ASP627B, ASP650A, ASP650B, ASP675A, ASP675B, CYS326A, CYS326B, CYS331A, CYS331B, CYS599A, CYS599B, GLN628A, GLN628B, GLN642A, GLN642B, GLN693A, GLN693B, GLU307A, GLU307B, GLU323A, GLU323B, GLU328A, GLU328B, GLU632A, GLU632B, GLU656A, GLU656B, GLU694A, GLU694B, GLY325A, GLY325B, GLY333A, GLY333B, GLY590A, GLY590B, GLY594A, GLY594B, GLY685A, GLY685B, HIS317A, HIS317B, HIS329A, HIS329B, HIS548A, HIS548B, HIS651A, HIS651B, HIS652A, HIS652B, HIS692A, HIS692B, ILE330A, ILE330B, ILE335A, ILE335B, ILE633A, ILE633B, ILE635A, ILE635B, ILE648A, ILE648B, ILE679A, ILE679B, ILE687A, ILE687B, LEU301A, LEU301B, LEU316A, LEU316B, LEU318A, LEU318B, LEU322A, LEU322B, LEU337A, LEU337B, LEU607A, LEU607B, LEU616A, LEU616B, LEU624A, LEU624B, LEU630A, LEU630B, LEU638A, LEU638B, LEU696A, LEU696B, LYS302A, LYS302B, LYS304A, LYS304B, LYS319B, LYS550A, LYS550B, LYS620A, LYS620B, LYS626A, LYS626B, MET332A, MET332B, MET336A, MET336B, MET614A, MET614B, MET662A, MET662B, MET683A, MET683B, MET695A, MET695B, PHE300B, PHE551A, PHE551B, PHE691A, PHE691B, PRO338A, PRO338B, PRO549A, PRO549B, PRO673A, PRO673B, PRO681A, PRO681B, PRO682A, PRO682B, PRO689A, PRO689B, SER320A, SER320B, SER334A, SER334B, SER602A, SER602B, SER622A, SER622B, SER623A, SER623B, SER643B, SER653A, SER653B, SER684A, SER684B, SER686A, SER686B, THR308A, THR308B, THR321A, THR321B, THR324A, THR324B, THR327A, THR327B, THR591A, THR591B, THR621A, THR621B, THR688A, THR688B, TRP306A, TRP306B, TRP625A, TRP625B, TRP676A, TRP676B, TRP678A, TRP678B, TYR639A, TYR639B, TYR666A, TYR666B, TYR698A, TYR698B, VAL303A, VAL303B, VAL595A, VAL595B, VAL631A, VAL631B, VAL637A, VAL637B, VAL649A, VAL649B, VAL677A, VAL677B, VAL680A, VAL680B, VAL690A, VAL690B