3AK4

crystal structure of nadh-dependent quinuclidinone reductase from agrobacterium tumefaciens

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 141
  • Norm. En. per Res.: -5.4468
• 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	-94.647	-110.6932	-561.243	-766.5832	154	18	15	20069	6	28	26
A-C	0.0	0.0	-7.4161	-7.4161	24	1	0	598	0	4	6
A-D	-101.1159	-179.0491	-487.83	-767.995	141	13	23	17856	11	45	40
B-C	-92.0357	-173.4292	-497.007	-762.4719	143	14	25	17838	10	47	39
B-D	0.0	0.0	-6.9083	-6.9083	23	1	0	563	0	4	6
C-D	-79.5112	-113.4492	-542.882	-735.8424	154	11	14	19472	6	28	27

Interface residues

• A-B: ALA169A, ALA169B, ALA171A, ALA171B, ALA175A, ALA175B, ALA232A, ALA232B, ALA239A, ALA239B, ALA242A, ALA242B, ALA243A, ALA243B, ALA24A, ALA24B, ALA28A, ALA28B, ALA32A, ALA32B, ARG172A, ARG172B, ARG180A, ARG180B, ARG224A, ARG224B, ARG244A, ARG244B, ARG258A, ARG258B, ASN178A, ASN178B, ASN182A, ASN182B, ASN252A, ASN252B, ASP230A, ASP230B, ASP233A, ASP233B, ASP241A, ASP241B, ASP260A, ASP260B, ASP6A, ASP6B, CYS183A, CYS183B, CYS185A, CYS185B, GLN168A, GLN168B, GLN249A, GLN249B, GLU173A, GLU173B, GLU226A, GLU226B, GLU227A, GLU227B, GLU229A, GLU229B, GLY187A, GLY187B, GLY223A, GLY223B, GLY248A, GLY248B, GLY250A, GLY250B, GLY255A, GLY255B, GLY256A, GLY256B, GLY3A, GLY3B, ILE179A, ILE179B, ILE225A, ILE225B, ILE251A, ILE251B, ILE4A, ILE4B, LEU170A, LEU170B, LEU219A, LEU219B, LEU222A, LEU222B, LEU238A, LEU238B, LEU7A, LEU7B, LYS147A, LYS147B, LYS177A, LYS177B, LYS31A, LYS31B, MET174A, MET174B, MET246A, MET246B, MET259A, MET259B, PHE164A, PHE164B, PHE188A, PHE188B, PHE237A, PHE237B, PHE245A, PHE245B, PHE5A, PHE5B, PRO176A, PRO176B, PRO186A, PRO186B, PRO221A, PRO221B, PRO228A, PRO228B, SER240A, SER240B, THR167A, THR167B, THR220A, THR220B, THR247A, THR247B, THR254A, THR254B, VAL181A, VAL181B, VAL184A, VAL184B, VAL189A, VAL189B, VAL217A, VAL217B, VAL231A, VAL231B, VAL234A, VAL234B, VAL235A, VAL235B, VAL236A, VAL236B, VAL253A, VAL253B, VAL257A, VAL257B
• A-C: ARG258A, ARG258C, ASP260A, ASP260C, GLY149A, GLY149C, GLY256A, GLY256C, LEU219A, LEU219C, LYS147A, LYS147C, MET259A, MET259C, PHE161A, PHE161C, PRO151A, PRO151C, PRO221A, PRO221C, VAL148A, VAL148C, VAL257A, VAL257C
• A-D: ALA115A, ALA115D, ALA125A, ALA125D, ALA131A, ALA145A, ALA145D, ALA146A, ALA146D, ALA150A, ALA150D, ALA154A, ALA154D, ALA158A, ALA158D, ALA162A, ALA162D, ALA169A, ALA169D, ALA171A, ALA171D, ALA175A, ALA68A, ALA68D, ALA99A, ALA99D, ARG116A, ARG116D, ARG127A, ARG127D, ARG172A, ARG172D, ARG258A, ARG258D, ARG67A, ARG67D, ARG97A, ARG97D, ASN114A, ASN114D, ASN122A, ASN122D, ASP101A, ASP101D, ASP104A, ASP104D, ASP108A, ASP108D, ASP112A, ASP112D, CYS126A, CYS126D, GLN123A, GLN123D, GLN168A, GLN168D, GLU105A, GLU105D, GLU106A, GLU106D, GLU173A, GLU173D, GLY117A, GLY117D, GLY149A, GLY149D, GLY165A, GLY165D, GLY248A, GLY248D, HIS128A, HIS128D, HIS155A, HIS155D, ILE102A, ILE102D, ILE124A, ILE124D, ILE179A, ILE179D, LEU120A, LEU120D, LEU130A, LEU130D, LEU152A, LEU152D, LEU153A, LEU153D, LEU170A, LEU170D, LYS147A, LYS147D, LYS160A, LYS160D, LYS177A, LYS177D, LYS66A, LYS66D, MET174A, MET174D, PHE109A, PHE109D, PHE111A, PHE111D, PHE119A, PHE119D, PHE129A, PHE129D, PHE161A, PHE161D, PHE164A, PHE164D, PRO151A, PRO151D, PRO176A, PRO176D, PRO98A, PRO98D, SER157A, SER157D, SER159A, SER159D, THR103A, THR103D, THR167A, THR167D, THR65A, TRP107A, TRP107D, TRP166A, TRP166D, TYR156A, TYR156D, VAL100A, VAL100D, VAL118A, VAL118D, VAL148A, VAL148D, VAL163A, VAL163D
• B-C: ALA115B, ALA115C, ALA125B, ALA125C, ALA145B, ALA145C, ALA146B, ALA146C, ALA150B, ALA150C, ALA154B, ALA154C, ALA158B, ALA158C, ALA162B, ALA162C, ALA169B, ALA169C, ALA171B, ALA171C, ALA175B, ALA175C, ALA68B, ALA68C, ALA99B, ALA99C, ARG116B, ARG116C, ARG127B, ARG127C, ARG172B, ARG172C, ARG205B, ARG258B, ARG258C, ARG67B, ARG67C, ARG97B, ARG97C, ASN114B, ASN114C, ASN122B, ASN122C, ASP101B, ASP101C, ASP104B, ASP104C, ASP108B, ASP108C, ASP112B, ASP112C, CYS126B, CYS126C, GLN123B, GLN123C, GLN168B, GLN168C, GLU105B, GLU105C, GLU106B, GLU106C, GLU173B, GLU173C, GLY117B, GLY117C, GLY149B, GLY149C, GLY165B, GLY165C, GLY248B, GLY248C, HIS128B, HIS128C, HIS155B, HIS155C, ILE102B, ILE102C, ILE124B, ILE124C, ILE179B, ILE179C, LEU120B, LEU120C, LEU130B, LEU130C, LEU144B, LEU152B, LEU152C, LEU153B, LEU153C, LEU170B, LEU170C, LEU219B, LYS147B, LYS147C, LYS160B, LYS160C, LYS177B, LYS177C, LYS66B, LYS66C, MET174B, MET174C, PHE109B, PHE109C, PHE111B, PHE111C, PHE119B, PHE119C, PHE129B, PHE129C, PHE161B, PHE161C, PHE164B, PHE164C, PRO151B, PRO151C, PRO176B, PRO176C, PRO98B, PRO98C, SER157B, SER157C, SER159B, SER159C, THR103B, THR103C, THR167B, THR167C, TRP107B, TRP107C, TRP166B, TRP166C, TYR156B, TYR156C, VAL100B, VAL100C, VAL118B, VAL118C, VAL148B, VAL148C, VAL163B, VAL163C
• B-D: ARG258B, ARG258D, ASP260B, ASP260D, GLY149B, GLY149D, GLY256D, LEU219B, LEU219D, LYS147B, LYS147D, MET259B, MET259D, PHE161B, PHE161D, PRO151B, PRO151D, PRO221B, PRO221D, VAL148B, VAL148D, VAL257B, VAL257D
• C-D: ALA169C, ALA169D, ALA171C, ALA171D, ALA175C, ALA175D, ALA232C, ALA232D, ALA239C, ALA239D, ALA242C, ALA242D, ALA243C, ALA243D, ALA24C, ALA24D, ALA28C, ALA28D, ALA32C, ALA32D, ARG172C, ARG172D, ARG180C, ARG180D, ARG224C, ARG224D, ARG244C, ARG244D, ARG258C, ARG258D, ASN178C, ASN178D, ASN182C, ASN182D, ASN252C, ASN252D, ASP230C, ASP230D, ASP233C, ASP233D, ASP241C, ASP241D, ASP260C, ASP260D, ASP6C, ASP6D, CYS183C, CYS183D, CYS185C, CYS185D, GLN168C, GLN168D, GLN249C, GLN249D, GLU173C, GLU173D, GLU226C, GLU226D, GLU227C, GLU227D, GLU229C, GLU229D, GLY187C, GLY187D, GLY223C, GLY223D, GLY248C, GLY248D, GLY250C, GLY250D, GLY255C, GLY255D, GLY256C, GLY256D, GLY3C, GLY3D, ILE179C, ILE179D, ILE225C, ILE225D, ILE251C, ILE251D, ILE4C, ILE4D, LEU170C, LEU170D, LEU219C, LEU222C, LEU222D, LEU238C, LEU238D, LEU29C, LEU7C, LEU7D, LYS147C, LYS147D, LYS177C, LYS177D, LYS31C, LYS31D, MET174C, MET174D, MET246C, MET246D, MET259C, MET259D, PHE164C, PHE164D, PHE188C, PHE188D, PHE237C, PHE237D, PHE245C, PHE245D, PHE5C, PHE5D, PRO176C, PRO176D, PRO186C, PRO186D, PRO221C, PRO221D, PRO228C, PRO228D, SER240C, SER240D, THR167C, THR167D, THR220C, THR220D, THR247C, THR247D, THR254C, THR254D, VAL181C, VAL181D, VAL184C, VAL184D, VAL189C, VAL189D, VAL217C, VAL217D, VAL231C, VAL231D, VAL234C, VAL234D, VAL235C, VAL235D, VAL236C, VAL236D, VAL253C, VAL253D, VAL257C, VAL257D