2B35

crystal structure of mycobacterium tuberculosis enoyl reductase (inha) inhibited by triclosan

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 149
  • Norm. En. per Res.: -3.8166
• Hub Node: A(4)

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	-40.4139	-8.8101	-508.023	-557.247	148	21	17	17330	1	19	19
A-C	-4.6311	-4.6661	-49.7498	-59.047	49	5	0	2684	3	16	17
A-D	0.0	-6.9956	-0.596	-7.5917	7	0	0	124	0	3	1
A-F	-6.7337	0.0	-32.3882	-39.1219	33	2	0	1631	0	9	7
C-D	-53.5624	-13.1418	-501.969	-568.6732	149	16	18	17167	1	20	20
C-E	-50.3798	28.0204	-155.236	-177.5955	61	13	6	7005	0	6	9
C-F	-78.292	-25.0689	-396.728	-500.089	149	15	8	17156	4	17	28
D-E	-84.2486	-23.2549	-399.461	-506.9645	153	16	8	17194	4	19	27
D-F	-61.6954	24.5938	-145.733	-182.8346	53	14	1	5924	0	6	8
E-F	-27.3285	-18.1773	-507.44	-552.9457	150	24	18	17409	2	18	21

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, ARG153A, ARG153B, ARG173A, ARG173B, ARG177A, ARG177B, ASN106A, ASN106B, ASN159A, ASN159B, ASN172A, ASN172B, ASP110A, ASP110B, ASP115A, ASP115B, ASP150A, ASP150B, GLN214A, GLN66A, GLN66B, GLU169A, GLU169B, GLU178A, GLU178B, GLU68A, GLU68B, GLY102A, GLY102B, GLY104A, GLY119A, GLY119B, GLY180B, GLY255A, GLY255B, HIS121A, HIS121B, ILE120A, ILE120B, ILE122A, ILE122B, ILE144A, ILE144B, ILE257B, LEU134A, LEU134B, LEU135A, LEU135B, LEU168A, LEU168B, LEU218A, LYS118A, LYS118B, LYS132A, LYS132B, LYS165A, LYS165B, LYS181A, LYS181B, MET130A, MET130B, MET155A, MET155B, MET161A, MET161B, MET98A, 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, VAL65A, VAL65B
• A-C: ALA133C, ALA176C, ALA179C, ALA58A, ALA72C, ALA75C, ALA81A, ARG177C, ARG185C, ARG45A, ARG49A, ARG77A, ASN139C, ASP42A, ASP52A, GLN48A, GLU178C, GLU62A, GLU80A, GLY141C, GLY142C, GLY180C, GLY183C, GLY76C, GLY85C, HIS70A, ILE137C, LEU134C, LEU135C, LEU44A, LEU46A, LEU60A, LEU61A, LEU71C, LEU74C, LYS132C, LYS181C, LYS57A, LYS87C, MET138C, PRO136C, PRO140C, PRO251C, PRO59A, SER73C, THR51A, THR79C, TYR182C, VAL184C
• A-D: ARG49A, ARG53A, ASP110D, ASP52A, ILE105D, PHE108D, PRO107D
• A-F: ALA226F, ALA235F, ALA56A, ALA81A, ALA84A, ARG225F, ARG9A, ASN231F, ASN86A, ASP223F, ASP234F, GLN224F, GLN267F, GLN35A, GLU220F, GLU80A, GLY229F, GLY83A, GLY85A, ILE228F, ILE82A, LYS233F, LYS240F, LYS57A, LYS87A, MET232F, PRO227F, PRO237F, PRO59A, THR236F, THR79A, TRP222F, TRP230F
• 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, ASN106D, ASN159C, ASN159D, ASN172C, ASN172D, ASP110C, ASP110D, ASP115C, ASP115D, ASP150C, ASP150D, GLN66C, GLN66D, GLU169C, GLU169D, GLU178C, GLU178D, GLU68C, GLU68D, GLY102C, GLY102D, GLY104C, GLY104D, GLY119C, GLY119D, GLY180C, GLY180D, GLY255C, GLY255D, HIS121C, HIS121D, ILE120C, ILE120D, ILE122C, ILE122D, ILE144C, ILE144D, ILE257C, LEU134C, LEU134D, LEU135C, LEU135D, LEU168C, LEU168D, LEU218C, LEU71D, LYS118C, LYS118D, LYS132C, LYS132D, LYS165C, LYS165D, LYS181C, LYS181D, MET130C, MET130D, MET155C, MET155D, MET161C, MET161D, 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, THR101C, THR101D, THR162C, THR162D, TRP160C, TRP160D, TYR113C, TYR113D, TYR125C, TYR125D, TYR127C, TYR127D, TYR158C, TYR158D, TYR182C, TYR182D, VAL116C, VAL116D, VAL163C, VAL163D, VAL171C, VAL171D, VAL175C, VAL175D, VAL65C, VAL65D
• C-E: ALA154C, ALA154E, ALA213E, ALA264C, ALA264E, ARG153C, ARG153E, ARG225C, ARG225E, ASP150C, ASP150E, ASP261C, ASP261E, GLN214E, GLN216E, GLN224C, GLN224E, GLN267C, GLN267E, GLU219C, GLU219E, GLU220C, GLU220E, GLY221C, GLY221E, GLY263C, GLY263E, HIS265C, HIS265E, ILE215E, LEU217C, LEU217E, LEU218C, LEU218E, LEU268C, LEU268E, LEU269C, LEU269E, MET155C, MET155E, PHE149C, PHE149E, PRO151C, PRO151E, PRO156C, PRO156E, PRO193C, PRO193E, PRO227C, PRO227E, SER152C, SER152E, THR162C, THR162E, THR266C, THR266E, TRP222C, TRP222E, TYR158E, TYR259C, TYR259E
• C-F: ALA176C, ALA176F, ALA179C, ALA179F, ALA190C, ALA190F, ALA191C, ALA191F, ALA226C, ALA226F, ALA239C, ALA239F, ALA244C, ALA244F, ALA252C, ALA252F, ALA260C, ALA260F, ALA264C, ALA264F, ALA29C, ALA29F, ARG173C, ARG173F, ARG177C, ARG177F, ARG185C, ARG185F, ARG225C, ARG225F, ASN172C, ASN172F, ASN187C, ASN187F, ASN231C, ASN231F, ASP234C, ASP248C, ASP248F, ASP256C, ASP256F, ASP261C, ASP261F, CYS243C, CYS243F, GLN224C, GLN224F, GLN267C, GLN267F, GLN32C, GLN32F, GLU169C, GLU169F, GLU178C, GLU178F, GLU31C, GLU31F, GLY141C, GLY141F, GLY142C, GLY142F, GLY180C, GLY180F, GLY183C, GLY183F, GLY192C, GLY192F, GLY229C, GLY229F, GLY255C, GLY255F, GLY262C, GLY262F, GLY263C, GLY263F, GLY3C, GLY3F, HIS265C, HIS265F, ILE194C, ILE194F, ILE228C, ILE228F, ILE257C, ILE257F, ILE258C, ILE258F, LEU245C, LEU245F, LEU250C, LEU250F, LEU268C, LEU268F, LEU269C, LEU269F, LEU4C, LEU4F, LEU5C, LEU5F, LYS181C, LYS181F, LYS240C, LYS240F, PHE174C, PHE174F, PRO227C, PRO227F, PRO237C, PRO237F, PRO251C, PRO251F, SER143C, SER170F, SER186C, SER186F, SER247C, SER247F, THR236C, THR236F, THR241C, THR241F, THR253C, THR253F, THR254C, THR254F, THR266C, THR266F, THR2C, THR2F, TRP230C, TRP230F, TRP249C, TRP249F, TYR182C, TYR182F, TYR259C, TYR259F, VAL175C, VAL175F, VAL184C, VAL184F, VAL189C, VAL189F, VAL238C, VAL238F, VAL242C, VAL242F, VAL28C, VAL28F
• D-E: ALA176D, ALA176E, ALA179D, ALA179E, ALA190D, ALA190E, ALA191D, ALA191E, ALA226D, ALA226E, ALA239D, ALA239E, ALA244D, ALA244E, ALA252D, ALA252E, ALA260D, ALA260E, ALA264D, ALA264E, ALA29D, ALA29E, ARG173D, ARG173E, ARG177D, ARG177E, ARG185D, ARG185E, ARG225D, ARG225E, ARG27E, ASN172D, ASN172E, ASN187D, ASN187E, ASN231D, ASN231E, ASP234E, ASP248D, ASP248E, ASP256D, ASP256E, ASP261D, ASP261E, ASP6D, ASP6E, CYS243D, CYS243E, GLN224D, GLN224E, GLN267D, GLN267E, GLN32D, GLN32E, GLU169D, GLU169E, GLU178D, GLU178E, GLU31D, GLU31E, GLY141D, GLY141E, GLY142D, GLY142E, GLY180D, GLY180E, GLY183D, GLY183E, GLY192D, GLY192E, GLY229D, GLY229E, GLY255D, GLY255E, GLY262D, GLY262E, GLY263D, GLY263E, GLY3D, GLY3E, HIS265D, HIS265E, ILE194D, ILE228D, ILE228E, ILE257D, ILE257E, ILE258D, ILE258E, LEU245D, LEU245E, LEU250D, LEU250E, LEU268D, LEU268E, LEU269D, LEU269E, LEU4D, LEU4E, LEU5D, LEU5E, LYS181D, LYS181E, LYS240D, LYS240E, PHE174D, PHE174E, PRO140E, PRO227D, PRO227E, PRO237D, PRO237E, PRO251D, PRO251E, SER143E, SER170D, SER170E, SER186D, SER186E, SER247D, SER247E, THR236D, THR236E, THR241D, THR241E, THR253D, THR253E, THR254D, THR254E, THR266D, THR266E, THR2D, THR2E, TRP230D, TRP230E, TRP249D, TRP249E, TYR182D, TYR182E, TYR259D, TYR259E, VAL175D, VAL175E, VAL184D, VAL184E, VAL189D, VAL189E, VAL238D, VAL238E, VAL242D, VAL242E, VAL28D, VAL28E
• D-F: ALA154D, ALA154F, ALA264D, ALA264F, ARG153D, ARG153F, ARG225D, ARG225F, ASP150D, ASP150F, ASP261D, GLN214F, GLN224D, GLN267D, GLN267F, GLU219F, GLU220F, GLY221D, GLY221F, GLY263D, GLY263F, HIS265D, HIS265F, ILE215F, LEU217F, LEU218F, LEU268D, LEU268F, LEU269D, LEU269F, MET155D, MET155F, PHE149D, PHE149F, PRO151D, PRO151F, PRO156D, PRO156F, PRO193D, PRO193F, PRO227D, PRO227F, SER152D, SER152F, THR162D, THR266D, THR266F, TRP222D, TRP222F, TYR158D, TYR158F, TYR259D, TYR259F
• E-F: ALA111E, ALA111F, ALA114E, ALA114F, ALA124E, ALA124F, ALA128E, ALA128F, ALA131E, ALA131F, ALA133E, ALA133F, ALA154E, ALA154F, ALA157E, ALA157F, ALA164E, ALA164F, ALA167E, ALA167F, ALA176E, ALA176F, ALA179E, ALA179F, ARG153E, ARG153F, ARG173E, ARG173F, ARG177E, ARG177F, ASN106E, ASN106F, ASN159E, ASN159F, ASN172E, ASN172F, ASP110E, ASP110F, ASP115E, ASP115F, ASP150E, ASP256F, GLN214E, GLN214F, GLN66E, GLN66F, GLU169E, GLU169F, GLU178E, GLU178F, GLU68E, GLU68F, GLY102E, GLY102F, GLY104E, GLY104F, GLY119E, GLY119F, GLY255E, GLY255F, HIS121E, HIS121F, ILE120E, ILE120F, ILE122E, ILE122F, ILE144E, ILE144F, ILE257E, ILE257F, LEU134E, LEU134F, LEU135E, LEU135F, LEU168E, LEU168F, LEU218E, LEU71F, LYS118E, LYS118F, LYS132E, LYS132F, LYS165E, LYS165F, LYS181E, LYS181F, MET130E, MET130F, MET155E, MET155F, MET161E, MET161F, PHE108E, PHE108F, PHE109E, PHE109F, PHE174E, PHE174F, PRO107E, PRO107F, PRO112E, PRO112F, PRO136E, PRO136F, PRO151E, PRO151F, PRO156E, PRO156F, SER117E, SER117F, SER123E, SER123F, SER126E, SER126F, SER129E, SER129F, SER152E, SER152F, SER166E, SER166F, SER170E, SER170F, SER186E, SER186F, THR101E, THR101F, THR162E, THR162F, TRP160E, TRP160F, TYR113E, TYR113F, TYR125E, TYR125F, TYR127E, TYR127F, TYR158E, TYR158F, TYR182E, TYR182F, VAL116E, VAL116F, VAL163E, VAL163F, VAL171E, VAL171F, VAL175E, VAL175F, VAL65E, VAL65F