3FNE

crystal structure of inha bound to triclosan derivative 17

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 143
  • Norm. En. per Res.: -3.831
• 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	-32.2734	-21.9971	-510.366	-564.6366	149	15	18	17087	2	22	21
A-C	-65.9196	30.9126	-139.756	-174.763	62	11	4	6765	0	6	8
A-D	-52.1679	-19.3129	-403.783	-475.2637	152	13	8	17228	6	17	28
B-C	-40.8149	-18.7857	-414.23	-473.8307	154	11	8	17257	5	17	27
B-D	-60.3553	25.8187	-146.811	-181.3476	65	22	6	7236	0	6	8
C-D	-30.9034	-16.3209	-500.602	-547.8263	143	14	17	17016	2	20	20

Interface residues

• A-B: ALA111A, ALA111B, ALA114A, ALA114B, ALA124A, ALA124B, ALA128A, ALA128B, ALA131A, ALA131B, ALA133A, ALA133B, ALA154A, ALA154B, ALA157A, ALA157B, ALA164A, ALA164B, ALA167A, ALA167B, ALA176A, ALA176B, ALA179A, ALA179B, ALA211A, ARG153A, ARG153B, ARG173A, ARG173B, ARG177A, ARG177B, ASN159A, ASN159B, ASN172A, ASN172B, ASP110A, ASP110B, ASP115A, ASP115B, ASP150A, ASP150B, GLN214A, GLN214B, GLN66A, GLN66B, GLU169A, GLU169B, GLU178A, GLU178B, GLU68A, GLU68B, GLY102A, GLY102B, GLY119A, GLY119B, GLY180A, GLY255A, GLY255B, HIS121A, HIS121B, ILE120A, ILE120B, ILE122A, ILE122B, ILE144A, ILE144B, ILE257A, LEU134A, LEU134B, LEU135A, LEU135B, LEU168A, LEU168B, LEU218A, LEU218B, LYS118A, LYS118B, LYS132A, LYS132B, LYS165A, LYS165B, LYS181A, LYS181B, MET103A, MET130A, MET130B, MET155A, MET155B, MET161A, MET161B, MET98A, MET98B, PHE108A, PHE108B, PHE109A, PHE109B, PHE174A, PHE174B, PRO107A, PRO107B, PRO112A, PRO112B, PRO136A, PRO136B, PRO151A, PRO151B, PRO156A, PRO156B, SER117A, SER117B, SER123A, SER123B, SER126A, SER126B, SER129A, SER129B, SER152A, SER152B, SER166A, SER166B, SER170A, SER170B, SER186A, SER186B, THR101A, THR101B, THR162A, THR162B, TRP160A, TRP160B, TYR113A, TYR113B, TYR125A, TYR125B, TYR127A, TYR127B, TYR158A, TYR158B, TYR182A, TYR182B, VAL116A, VAL116B, VAL163A, VAL163B, VAL171A, VAL171B, VAL175A, VAL175B, VAL65B
• A-C: ALA154A, ALA154C, ALA157C, ALA211A, ALA213A, ALA264A, ALA264C, ARG153A, ARG153C, ARG225A, ARG225C, ASP150A, ASP150C, ASP261A, ASP261C, GLN214A, GLN216A, GLN224C, GLN267A, GLN267C, GLU210A, GLU219A, GLU220A, GLY221A, GLY221C, GLY263A, GLY263C, HIS265A, HIS265C, ILE215A, LEU217A, LEU217C, LEU218A, LEU218C, LEU268A, LEU268C, LEU269A, LEU269C, MET155A, MET155C, PHE149A, PHE149C, PRO151A, PRO151C, PRO156A, PRO156C, PRO193A, PRO193C, PRO227A, PRO227C, SER152A, SER152C, THR162A, THR162C, THR266A, THR266C, TRP222A, TRP222C, TYR158A, TYR158C, TYR259A, TYR259C
• A-D: ALA176A, ALA176D, ALA179A, ALA179D, ALA190A, ALA190D, ALA191A, ALA191D, ALA226A, ALA226D, ALA239A, ALA239D, ALA244A, ALA244D, ALA252A, ALA252D, ALA260A, ALA260D, ALA264A, ALA264D, ALA29A, ALA29D, ARG173A, ARG173D, ARG177A, ARG177D, ARG185A, ARG185D, ARG225A, ARG225D, ASN172A, ASN172D, ASN187A, ASN187D, ASN231A, ASN231D, ASP234A, ASP248A, ASP248D, ASP256A, ASP256D, ASP261A, ASP261D, ASP6A, ASP6D, CYS243A, CYS243D, GLN224A, GLN224D, GLN267A, GLN267D, GLN32A, GLN32D, GLU169A, GLU169D, GLU178A, GLU178D, GLU31A, GLU31D, GLY141A, GLY141D, GLY142A, GLY142D, GLY180A, GLY180D, GLY183A, GLY183D, GLY192A, GLY192D, GLY229A, GLY229D, GLY255A, GLY255D, GLY262A, GLY262D, GLY263A, GLY263D, GLY3A, GLY3D, HIS265A, HIS265D, ILE194A, ILE194D, ILE228A, ILE228D, ILE257A, ILE257D, ILE258A, ILE258D, LEU245A, LEU245D, LEU250A, LEU250D, LEU268A, LEU268D, LEU269A, LEU269D, LEU4A, LEU4D, LEU5A, LEU5D, LYS181A, LYS181D, LYS240A, LYS240D, PHE174A, PHE174D, PRO227A, PRO227D, PRO237A, PRO237D, PRO251A, PRO251D, SER170A, SER170D, SER186A, SER186D, SER247A, SER247D, THR236A, THR236D, THR241A, THR241D, THR253A, THR253D, THR254A, THR254D, THR266A, THR266D, THR2A, THR2D, TRP222D, TRP230A, TRP230D, TRP249A, TRP249D, TYR182A, TYR182D, TYR259A, TYR259D, VAL175A, VAL175D, VAL184A, VAL184D, VAL189A, VAL189D, VAL238A, VAL238D, VAL242A, VAL242D, VAL28A, VAL28D
• B-C: ALA176B, ALA176C, ALA179B, ALA179C, ALA190B, ALA190C, ALA191B, ALA191C, ALA226B, ALA226C, ALA239B, ALA239C, ALA244B, ALA244C, ALA252B, ALA252C, ALA260B, ALA260C, ALA264B, ALA264C, ALA29B, ALA29C, ARG173B, ARG173C, ARG177B, ARG177C, ARG185B, ARG185C, ARG225B, ARG225C, ASN172B, ASN172C, ASN187B, ASN187C, ASN231B, ASN231C, ASP234B, ASP248B, ASP248C, ASP256B, ASP256C, ASP261B, ASP261C, ASP6C, CYS243B, CYS243C, GLN224B, GLN224C, GLN267B, GLN267C, GLN32B, GLN32C, GLU169B, GLU169C, GLU178B, GLU178C, GLU31B, GLU31C, GLY141B, GLY141C, GLY142B, GLY142C, GLY180B, GLY180C, GLY183B, GLY183C, GLY192B, GLY192C, GLY229B, GLY229C, GLY255B, GLY255C, GLY262B, GLY262C, GLY263B, GLY263C, GLY3B, GLY3C, HIS265B, HIS265C, ILE194B, ILE194C, ILE228B, ILE228C, ILE257B, ILE257C, ILE258B, ILE258C, ILE25C, LEU245B, LEU245C, LEU250B, LEU250C, LEU268B, LEU268C, LEU269B, LEU269C, LEU4B, LEU4C, LEU5B, LEU5C, LYS181B, LYS181C, LYS240B, LYS240C, PHE174B, PHE174C, PRO140B, PRO227B, PRO227C, PRO237B, PRO237C, PRO251B, PRO251C, SER143B, SER170B, SER170C, SER186B, SER186C, SER247B, SER247C, THR236B, THR236C, THR241B, THR241C, THR253B, THR253C, THR254B, THR254C, THR266B, THR266C, THR2B, THR2C, TRP222B, TRP230B, TRP230C, TRP249B, TRP249C, TYR182B, TYR182C, TYR259B, TYR259C, VAL175B, VAL175C, VAL184B, VAL184C, VAL189B, VAL189C, VAL238B, VAL238C, VAL242B, VAL242C, VAL28B, VAL28C
• B-D: ALA154B, ALA154D, ALA213B, ALA213D, ALA264B, ALA264D, ARG153B, ARG153D, ARG225B, ARG225D, ASP150B, ASP150D, ASP261B, GLN214B, GLN214D, GLN216B, GLN216D, GLN224B, GLN224D, GLN267B, GLN267D, GLU219B, GLU219D, GLU220B, GLU220D, GLY221B, GLY221D, GLY263B, GLY263D, HIS265B, HIS265D, ILE215B, ILE215D, LEU217B, LEU217D, LEU218B, LEU218D, LEU268B, LEU268D, LEU269B, LEU269D, MET155B, MET155D, PHE149B, PHE149D, PRO151B, PRO151D, PRO156B, PRO156D, PRO193B, PRO193D, PRO227B, PRO227D, SER152B, SER152D, THR162B, THR162D, THR266B, THR266D, TRP222B, TRP222D, TYR158B, TYR158D, TYR259B, TYR259D
• C-D: ALA111C, ALA111D, ALA114C, ALA114D, ALA124C, ALA124D, ALA128C, ALA128D, ALA131C, ALA131D, ALA133C, ALA133D, ALA154C, ALA154D, ALA157C, ALA157D, ALA164C, ALA164D, ALA167C, ALA167D, ALA176C, ALA176D, ALA179C, ALA179D, ARG153C, ARG153D, ARG173C, ARG173D, ARG177C, ARG177D, ASN106C, ASN159C, ASN159D, ASN172C, ASN172D, ASP110C, ASP110D, ASP115C, ASP115D, ASP150C, ASP150D, GLN214D, GLN66C, GLN66D, GLU169C, GLU169D, GLU178C, GLU178D, GLY102D, GLY104C, GLY119C, GLY119D, GLY180C, GLY255C, GLY255D, HIS121C, HIS121D, ILE120C, ILE120D, ILE122C, ILE122D, ILE144C, ILE144D, ILE257D, LEU134C, LEU134D, LEU135C, LEU135D, LEU168C, LEU168D, LEU218D, LYS118C, LYS118D, LYS132C, LYS132D, LYS165C, LYS165D, LYS181C, LYS181D, MET103D, MET130C, MET130D, MET155C, MET155D, MET161C, MET161D, MET98C, MET98D, PHE108C, PHE108D, PHE109C, PHE109D, PHE174C, PHE174D, PRO107C, PRO107D, PRO112C, PRO112D, PRO136C, PRO136D, PRO151C, PRO151D, PRO156C, PRO156D, SER117C, SER117D, SER123C, SER123D, SER126C, SER126D, SER129C, SER129D, SER152C, SER152D, SER166C, SER166D, SER170C, SER170D, SER186C, SER186D, THR162C, THR162D, TRP160C, TRP160D, TYR113C, TYR113D, TYR125C, TYR125D, TYR127C, TYR127D, TYR158C, TYR158D, TYR182C, TYR182D, VAL116C, VAL116D, VAL163C, VAL163D, VAL171C, VAL171D, VAL175C, VAL175D, VAL65C