2B37

crystal structure of mycobacterium tuberculosis enoyl reductase (inha) inhibited by 5-octyl-2-phenoxyphenol

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 144
  • Norm. En. per Res.: -3.9155
• 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	-61.2959	-9.2767	-492.34	-562.9126	147	19	18	16919	2	20	20
A-C	0.0	-0.7112	-29.1827	-29.8939	44	3	0	2248	1	16	16
A-E	-51.7851	-27.3756	-410.8	-489.9606	152	18	8	17437	3	19	28
A-F	-50.0191	25.954	-139.521	-163.5861	53	15	4	6081	0	6	9
B-C	0.0	0.0	-0.1452	-0.1452	6	0	0	57	0	3	1
B-E	-62.4196	25.036	-161.983	-199.3666	53	17	4	6245	0	6	9
B-F	-72.4424	-25.2158	-417.899	-515.5572	151	20	8	17501	4	16	27
C-D	-94.6465	-33.76	-385.422	-513.8285	151	23	8	17192	4	17	28
C-E	-11.5357	0.0	-22.1719	-33.7076	31	1	0	1209	0	6	6
E-F	-36.3928	-12.5949	-514.844	-563.8316	144	26	17	17298	2	20	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, GLN66A, GLN66B, GLU169A, GLU169B, GLU178A, GLU178B, GLU68A, GLU68B, GLY102A, GLY102B, GLY104A, GLY104B, GLY119A, GLY119B, GLY255A, GLY255B, HIS121A, HIS121B, ILE120A, ILE120B, ILE122A, ILE122B, ILE144A, ILE144B, LEU134A, LEU134B, LEU135A, LEU135B, LEU168A, LEU168B, LEU218A, LYS118A, LYS118B, LYS132A, LYS132B, LYS165A, LYS165B, LYS181A, LYS181B, MET103A, MET103B, MET130A, MET130B, MET155A, MET155B, MET161A, MET161B, 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: ALA131A, ALA133A, ALA176A, ALA56C, ALA58C, ALA72A, ALA75A, ALA81C, ARG177A, ARG45C, ARG49C, ARG77C, ASN139A, ASP52C, GLN48C, GLU178A, GLU62C, GLU80C, GLY141A, GLY180A, GLY183A, GLY76A, GLY85A, HIS70C, ILE137A, LEU134A, LEU135A, LEU44C, LEU46C, LEU60C, LEU61C, LEU71A, LYS132A, LYS181A, LYS57C, LYS87A, MET138A, PRO136A, PRO140A, PRO59C, THR51C, THR79A, TYR182A, VAL184A
• A-E: ALA176A, ALA176E, ALA179A, ALA179E, ALA190A, ALA190E, ALA191A, ALA191E, ALA226A, ALA226E, ALA239A, ALA239E, ALA244A, ALA244E, ALA252A, ALA252E, ALA260A, ALA260E, ALA264A, ALA264E, ALA29A, ALA29E, ARG173A, ARG173E, ARG177A, ARG177E, ARG185A, ARG185E, ARG225A, ARG225E, ASN172A, ASN172E, ASN187A, ASN187E, ASN231E, ASP234A, ASP234E, ASP248A, ASP248E, ASP256A, ASP256E, ASP261A, ASP261E, ASP6A, CYS243A, CYS243E, GLN224A, GLN224E, GLN267A, GLN267E, GLN32A, GLN32E, GLU169A, GLU169E, GLU178A, GLU178E, GLU31A, GLU31E, GLY141A, GLY141E, GLY142A, GLY142E, GLY180A, GLY180E, GLY183A, GLY183E, GLY192A, GLY192E, GLY229A, GLY229E, GLY255A, GLY255E, GLY262A, GLY262E, GLY263A, GLY263E, GLY3A, GLY3E, HIS265A, HIS265E, ILE194A, ILE194E, ILE228A, ILE228E, ILE257A, ILE257E, ILE258A, ILE258E, ILE25A, LEU245A, LEU245E, LEU246A, LEU250A, LEU250E, LEU268A, LEU268E, LEU269A, LEU269E, LEU4A, LEU4E, LEU5A, LEU5E, LYS181A, LYS181E, LYS240A, LYS240E, PHE174A, PHE174E, PRO227A, PRO227E, PRO237A, PRO237E, PRO251A, PRO251E, SER170A, SER170E, SER186A, SER186E, SER247A, SER247E, THR236A, THR236E, THR241A, THR241E, THR253A, THR253E, THR254A, THR254E, THR266A, THR266E, THR2A, THR2E, TRP230A, TRP230E, TRP249A, TRP249E, TYR182A, TYR182E, TYR259A, TYR259E, VAL175A, VAL175E, VAL184A, VAL184E, VAL189A, VAL189E, VAL238A, VAL238E, VAL242A, VAL242E, VAL28A, VAL28E
• A-F: ALA154A, ALA154F, ALA264A, ALA264F, ARG153A, ARG153F, ARG225A, ARG225F, ASP150A, ASP150F, ASP261A, ASP261F, GLN224F, GLN267A, GLN267F, GLU219A, GLU220F, GLY221A, GLY221F, GLY263A, GLY263F, HIS265A, HIS265F, LEU217A, LEU218A, LEU268A, LEU268F, LEU269A, LEU269F, MET155A, MET155F, PHE149A, PHE149F, PRO151A, PRO151F, PRO156A, PRO156F, PRO193A, PRO193F, PRO227A, PRO227F, SER152A, SER152F, THR162A, THR162F, THR266A, THR266F, TRP222A, TRP222F, TYR158A, TYR158F, TYR259A, TYR259F
• B-C: ARG49C, ARG53C, ASP110B, ASP52C, ILE105B, PRO107B
• B-E: ALA154B, ALA154E, ALA157B, ALA264B, ALA264E, ARG153B, ARG153E, ARG225B, ARG225E, ASP150B, ASP150E, ASP261B, GLN214E, GLN224B, GLN267B, GLN267E, GLY221B, GLY221E, GLY263B, GLY263E, HIS265B, HIS265E, ILE215E, LEU217E, LEU218E, LEU268B, LEU268E, LEU269B, LEU269E, MET155B, MET155E, PHE149B, PHE149E, PRO151B, PRO151E, PRO156B, PRO156E, PRO193B, PRO193E, PRO227B, PRO227E, SER152B, SER152E, THR162B, THR162E, THR266B, THR266E, TRP222B, TRP222E, TYR158B, TYR158E, TYR259B, TYR259E
• B-F: ALA176B, ALA176F, ALA179B, ALA179F, ALA190B, ALA190F, ALA191B, ALA191F, ALA226B, ALA226F, ALA239B, ALA239F, ALA244B, ALA244F, ALA252B, ALA252F, ALA260B, ALA260F, ALA264B, ALA264F, ALA29B, ALA29F, ARG173B, ARG173F, ARG177B, ARG177F, ARG185B, ARG185F, ARG225B, ARG225F, ARG27B, ASN172B, ASN172F, ASN187B, ASN187F, ASN231B, ASN231F, ASP248B, ASP248F, ASP256B, ASP256F, ASP261B, ASP261F, CYS243B, CYS243F, GLN224B, GLN224F, GLN267B, GLN267F, GLN32B, GLN32F, GLU169B, GLU169F, GLU178B, GLU178F, GLU31B, GLU31F, GLY141B, GLY141F, GLY142B, GLY142F, GLY180B, GLY180F, GLY183B, GLY183F, GLY192B, GLY192F, GLY229B, GLY229F, GLY255B, GLY255F, GLY262B, GLY262F, GLY263B, GLY263F, GLY3B, GLY3F, HIS24F, HIS265B, HIS265F, ILE194B, ILE228B, ILE228F, ILE257B, ILE257F, ILE258B, ILE258F, ILE25F, LEU245B, LEU245F, LEU250B, LEU250F, LEU268B, LEU268F, LEU269B, LEU269F, LEU4B, LEU4F, LEU5B, LEU5F, LYS181B, LYS181F, LYS240B, LYS240F, PHE174B, PHE174F, PRO227B, PRO227F, PRO237B, PRO237F, PRO251B, PRO251F, SER143B, SER170B, SER170F, SER186B, SER186F, SER247B, SER247F, THR236B, THR236F, THR241B, THR241F, THR253B, THR253F, THR254B, THR254F, THR266B, THR266F, THR2B, THR2F, TRP230B, TRP230F, TRP249B, TRP249F, TYR182B, TYR182F, TYR259B, TYR259F, VAL175B, VAL175F, VAL184B, VAL184F, VAL189B, VAL189F, VAL238B, VAL238F, VAL242B, VAL242F, VAL28B, VAL28F
• C-D: ALA176C, ALA176D, ALA179C, ALA179D, ALA190C, ALA190D, ALA191C, ALA191D, ALA226C, ALA226D, ALA239C, ALA239D, ALA244C, ALA244D, ALA252C, ALA252D, ALA260C, ALA260D, ALA264C, ALA264D, ALA29C, ALA29D, ARG173C, ARG173D, ARG177C, ARG177D, ARG185C, ARG185D, ARG225C, ARG225D, ARG27C, ARG27D, ASN172C, ASN172D, ASN187C, ASN187D, ASN231C, ASN231D, ASP234C, ASP234D, ASP248C, ASP248D, ASP256C, ASP256D, ASP261C, ASP261D, CYS243C, CYS243D, GLN224C, GLN224D, GLN267C, GLN267D, GLN32C, GLN32D, GLU169C, GLU169D, GLU178C, GLU178D, GLU31C, GLU31D, GLY141C, GLY141D, GLY142C, GLY142D, GLY180C, GLY180D, GLY183C, GLY183D, GLY192C, GLY192D, GLY229C, GLY229D, GLY255C, GLY255D, GLY262C, GLY262D, GLY263C, GLY263D, GLY3C, GLY3D, HIS265C, HIS265D, ILE228C, ILE228D, ILE257C, ILE257D, ILE258C, ILE258D, ILE25C, LEU245C, LEU245D, LEU250C, LEU250D, LEU268C, LEU268D, LEU269C, LEU269D, LEU4C, LEU4D, LEU5C, LEU5D, LYS181C, LYS181D, LYS240C, LYS240D, PHE174C, PHE174D, PRO227C, PRO227D, PRO237C, PRO237D, PRO251C, PRO251D, SER170C, SER170D, SER186C, SER186D, SER247C, SER247D, THR236C, THR236D, THR241C, THR241D, THR253C, THR253D, THR254C, THR254D, THR266C, THR266D, THR2C, THR2D, TRP230C, TRP230D, TRP249C, TRP249D, TYR182C, TYR182D, TYR259C, TYR259D, VAL175C, VAL175D, VAL184C, VAL184D, VAL189C, VAL189D, VAL238C, VAL238D, VAL242C, VAL242D, VAL28C, VAL28D
• C-E: ALA226E, ALA235E, ALA81C, ALA84C, ARG225E, ARG27E, ARG9C, ASN231E, ASN86C, ASP223E, ASP234E, GLN224E, GLN267E, GLN35C, GLU80C, GLY229E, GLY83C, GLY85C, ILE228E, ILE82C, LYS233E, LYS240E, LYS57C, LYS87C, MET232E, PRO227E, PRO237E, PRO59C, THR236E, THR79C, TRP230E
• 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, ASN159E, ASN159F, ASN172E, ASN172F, ASP110E, ASP110F, ASP115E, ASP115F, ASP150E, ASP150F, ASP256E, ASP256F, GLN214E, GLN66E, GLN66F, GLU169E, GLU169F, GLU178E, GLU178F, GLU68E, GLU68F, GLY102E, GLY102F, GLY119E, GLY119F, GLY180E, GLY255E, GLY255F, HIS121E, HIS121F, ILE120E, ILE120F, ILE122E, ILE122F, ILE144E, ILE144F, LEU134E, LEU135E, LEU135F, LEU168E, LEU168F, LEU218E, 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, 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