3OJF

crystal structure of the bacillus cereus enoyl-acyl carrier protein reductase with nadp+ and indole naphthyridinone (complex form)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 155
  • Norm. En. per Res.: -5.4297
• 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-D	-106.3549	-125.224	-587.913	-819.492	157	17	24	20779	12	53	29
A-B	-60.3444	-69.6719	-408.229	-538.2453	145	6	12	17145	7	34	43
A-C	-54.2489	23.6158	-134.877	-165.5101	57	8	6	5757	0	15	17
D-B	-57.575	24.1315	-136.785	-170.2284	54	6	7	5610	0	17	15
D-C	-48.031	-91.6705	-390.328	-530.0295	143	10	12	17039	6	32	45
B-C	-149.7579	-131.6847	-560.163	-841.6056	155	29	23	20458	10	53	29

Interface residues

• A-D: ALA117A, ALA117D, ALA122A, ALA122D, ALA127A, ALA127D, ALA129A, ALA129D, ALA132A, ALA132D, ALA163A, ALA163D, ALA165A, ALA165D, ALA169A, ALA169D, ALA175A, ALA175D, ARG111A, ARG111D, ARG130A, ARG130D, ARG152A, ARG152D, ASN119A, ASN119D, ASN156A, ASN156D, ASN158A, ASN158D, ASN176A, ASN176D, ASN69A, ASN69D, ASP101D, ASP108A, ASP108D, ASP112A, ASP112D, ASP177A, ASP177D, ASP66A, ASP66D, ASP70A, ASP70D, GLN118A, GLN118D, GLN180A, GLN180D, GLU105A, GLU105D, GLU131A, GLU131D, GLU151A, GLU151D, GLU168A, GLU168D, GLU71A, GLU71D, GLU72A, GLU72D, GLY104A, GLY104D, GLY113A, GLY113D, GLY149A, GLY149D, GLY150A, GLY150D, GLY161A, GLY161D, GLY243A, GLY243D, HIS181A, HIS181D, ILE120A, ILE120D, ILE142A, ILE142D, ILE183A, ILE183D, LEU115A, LEU115D, LEU116A, LEU116D, LEU125A, LEU125D, LEU148A, LEU148D, LEU167A, LEU167D, LEU174A, LEU174D, LEU178A, LEU178D, LEU73A, LEU73D, LYS133A, LYS133D, LYS134D, LYS155A, LYS155D, LYS164A, LYS164D, LYS172A, LYS172D, MET136D, MET160A, MET160D, PHE106A, PHE106D, PHE114A, PHE114D, PHE123A, PHE123D, SER110A, SER110D, SER121A, SER121D, SER124A, SER124D, SER166A, SER166D, SER170A, SER170D, THR109A, THR109D, THR126A, THR126D, THR68A, THR68D, THR74A, THR74D, TYR147A, TYR147D, TYR157A, TYR157D, TYR173A, TYR173D, VAL107A, VAL107D, VAL128A, VAL128D, VAL153A, VAL153D, VAL154A, VAL154D, VAL159A, VAL159D, VAL162A, VAL162D, VAL171A, VAL171D, VAL185A, VAL185D, VAL67A, VAL67D
• A-B: ALA169A, ALA169B, ALA175A, ALA175B, ALA215A, ALA215B, ALA230A, ALA230B, ALA238A, ALA238B, ALA31A, ALA31B, ARG152A, ARG152B, ARG184A, ARG184B, ARG214A, ARG214B, ARG218A, ARG218B, ARG219A, ARG219B, ARG239A, ARG239B, ARG26A, ARG26B, ASN176A, ASN176B, ASN186A, ASN186B, ASN245A, ASN245B, ASN30A, ASN30B, ASP177A, ASP177B, ASP228A, ASP228B, ASP236A, ASP236B, ASP249A, ASP249B, GLN180A, GLN180B, GLN223A, GLN223B, GLU168A, GLU213A, GLU213B, GLU224A, GLU224B, GLU225A, GLU225B, GLU244A, GLU244B, GLU2A, GLU2B, GLY140A, GLY140B, GLY179A, GLY179B, GLY182A, GLY182B, GLY191A, GLY191B, GLY227A, GLY227B, GLY240A, GLY240B, GLY243A, GLY243B, GLY251A, GLY251B, GLY256A, GLY256B, HIS181A, HIS181B, HIS247A, HIS247B, HIS253A, HIS253B, ILE183A, ILE183B, ILE188A, ILE188B, ILE246A, ILE246B, ILE254A, ILE254B, LEU174A, LEU174B, LEU178A, LEU178B, LEU217A, LEU217B, LEU233A, LEU233B, LEU237A, LEU237B, LEU255A, LEU255B, LEU3A, LEU3B, LYS172A, LYS172B, MET1A, PHE232A, PHE232B, PRO216A, PRO216B, SER170A, SER170B, SER189A, SER189B, SER235A, SER235B, SER250A, SER250B, SER27A, SER27B, THR220A, THR221A, THR221B, THR222A, THR222B, THR229A, THR229B, THR242A, THR242B, TYR173A, TYR173B, TYR252A, TYR252B, VAL171A, VAL171B, VAL185A, VAL185B, VAL226A, VAL226B, VAL231A, VAL231B, VAL241A, VAL241B, VAL248A, VAL248B
• A-C: ALA215A, ARG152A, ARG152C, ARG214A, ARG214C, ARG218A, ARG218C, ASP203A, ASP249A, GLU105A, GLU105C, GLU151A, GLU151C, GLU210A, GLU210C, GLU213A, GLY149A, GLY149C, GLY191A, GLY251A, GLY251C, GLY256A, GLY256C, HIS253A, HIS253C, ILE207A, ILE207C, ILE211A, ILE211C, ILE254A, ILE254C, LEU148A, LEU148C, LEU208A, LEU255A, LEU255C, LEU257A, LEU257C, LYS155A, LYS155C, PHE204A, PRO192A, PRO192C, PRO216A, PRO216C, SER206A, SER206C, TYR147A, TYR147C, TYR157A, TYR252A, TYR252C, VAL153A, VAL153C, VAL154A, VAL154C, VAL201A
• D-B: ARG152B, ARG152D, ARG214B, ARG214D, ARG218B, ARG218D, GLU105B, GLU105D, GLU151B, GLU151D, GLU210B, GLU210D, GLU213B, GLY149B, GLY149D, GLY191D, GLY251B, GLY251D, GLY256B, GLY256D, HIS253B, HIS253D, ILE207B, ILE207D, ILE211B, ILE211D, ILE254B, ILE254D, LEU148B, LEU148D, LEU208D, LEU255B, LEU255D, LEU257B, LEU257D, LYS155B, LYS155D, PHE204D, PRO192B, PRO192D, PRO216B, PRO216D, SER206B, SER206D, TYR147B, TYR147D, TYR157D, TYR252B, TYR252D, VAL153B, VAL153D, VAL154B, VAL154D, VAL201D
• D-C: ALA169C, ALA169D, ALA175C, ALA175D, ALA190D, ALA215C, ALA215D, ALA230C, ALA230D, ALA238C, ALA238D, ALA31C, ALA31D, ARG152C, ARG184C, ARG184D, ARG214C, ARG214D, ARG218C, ARG218D, ARG219C, ARG219D, ARG239C, ARG239D, ARG26C, ARG26D, ASN176C, ASN176D, ASN186C, ASN186D, ASN245C, ASN245D, ASN30D, ASP177C, ASP177D, ASP228C, ASP228D, ASP236C, ASP236D, ASP249C, ASP249D, GLN180C, GLN180D, GLN223C, GLN223D, GLU213C, GLU213D, GLU224C, GLU224D, GLU225C, GLU225D, GLU244C, GLU244D, GLU2C, GLU2D, GLY140C, GLY140D, GLY179C, GLY179D, GLY182C, GLY182D, GLY191C, GLY191D, GLY227C, GLY227D, GLY240C, GLY240D, GLY243C, GLY243D, GLY251C, GLY251D, GLY256C, GLY256D, HIS181C, HIS181D, HIS247C, HIS247D, HIS253C, HIS253D, ILE183C, ILE183D, ILE188C, ILE188D, ILE246C, ILE246D, ILE254C, ILE254D, LEU174C, LEU174D, LEU178C, LEU178D, LEU217C, LEU217D, LEU233C, LEU233D, LEU237C, LEU237D, LEU255C, LEU255D, LEU3C, LEU3D, LEU4C, LYS172C, LYS172D, PHE232C, PHE232D, PRO216C, PRO216D, SER170C, SER189C, SER189D, SER235C, SER235D, SER250C, SER250D, SER27C, SER27D, THR220C, THR220D, THR221C, THR221D, THR222C, THR222D, THR229C, THR229D, THR242C, THR242D, TYR173C, TYR173D, TYR252C, TYR252D, VAL171C, VAL171D, VAL185C, VAL185D, VAL226C, VAL226D, VAL231C, VAL231D, VAL241C, VAL241D, VAL248C, VAL248D
• B-C: ALA117B, ALA117C, ALA122B, ALA122C, ALA127B, ALA127C, ALA129B, ALA129C, ALA132B, ALA132C, ALA163B, ALA163C, ALA165B, ALA165C, ALA169B, ALA169C, ALA175B, ALA175C, ARG111B, ARG111C, ARG130B, ARG130C, ARG152B, ARG152C, ASN119B, ASN119C, ASN156B, ASN156C, ASN158B, ASN158C, ASN176B, ASN176C, ASN69B, ASN69C, ASP101C, ASP108B, ASP108C, ASP112B, ASP112C, ASP177B, ASP177C, ASP66B, ASP66C, ASP70B, ASP70C, GLN118B, GLN118C, GLN180B, GLN180C, GLU105B, GLU105C, GLU131B, GLU131C, GLU151B, GLU151C, GLU168B, GLU168C, GLU71B, GLU71C, GLU72B, GLU72C, GLY104B, GLY104C, GLY113B, GLY113C, GLY149B, GLY149C, GLY150B, GLY150C, GLY161B, GLY161C, GLY243B, GLY243C, HIS181B, HIS181C, ILE120B, ILE120C, ILE142B, ILE142C, ILE183B, ILE183C, LEU115B, LEU115C, LEU116B, LEU116C, LEU125B, LEU125C, LEU148B, LEU148C, LEU167B, LEU167C, LEU174B, LEU174C, LEU178B, LEU178C, LEU73B, LEU73C, LYS133B, LYS133C, LYS134B, LYS155B, LYS155C, LYS164B, LYS164C, LYS172B, LYS172C, MET160B, MET160C, PHE106B, PHE106C, PHE114B, PHE114C, PHE123B, PHE123C, SER110B, SER110C, SER121B, SER121C, SER124B, SER124C, SER166B, SER166C, SER170B, SER170C, THR109B, THR109C, THR126B, THR126C, THR68B, THR68C, THR74C, TYR147B, TYR147C, TYR157B, TYR157C, TYR173B, TYR173C, VAL107B, VAL107C, VAL128B, VAL128C, VAL153B, VAL153C, VAL154B, VAL154C, VAL159B, VAL159C, VAL162B, VAL162C, VAL171B, VAL171C, VAL185B, VAL185C, VAL67B, VAL67C