3AFN

crystal structure of aldose reductase a1-r complexed with nadp

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 150
  • Norm. En. per Res.: -4.4439
• Hub Node: B(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
B-A	-100.492	-17.9673	-526.811	-645.2703	150	12	6	19105	4	22	36
B-C	0.0	0.0	-5.6897	-5.6897	12	0	0	548	0	2	12
B-D	-52.9276	-78.3931	-507.775	-639.0957	152	5	14	18203	6	25	48
A-C	-54.3872	-82.4058	-507.41	-644.203	153	6	14	18127	7	23	47
A-D	0.0	0.0	-5.7382	-5.7382	12	0	0	547	0	2	12
C-D	-118.6389	-16.7971	-531.15	-666.5861	150	16	6	19425	4	22	39

Interface residues

• B-A: ALA229A, ALA229B, ALA231A, ALA231B, ALA240A, ALA240B, ARG188A, ARG188B, ARG221A, ARG221B, ASN173A, ASN173B, ASN177A, ASN177B, ASN190A, ASN190B, ASN252A, ASN252B, ASP180A, ASP180B, ASP198A, ASP198B, ASP250A, ASP250B, GLN247A, GLN247B, GLN255A, GLN255B, GLU226A, GLU226B, GLU227A, GLU227B, GLY186A, GLY186B, GLY195A, GLY195B, GLY216A, GLY216B, GLY220A, GLY220B, GLY223A, GLY223B, GLY242A, GLY242B, GLY246A, GLY246B, GLY253A, GLY253B, GLY254A, GLY254B, HIS154A, HIS154B, HIS172A, HIS172B, HIS175A, HIS175B, HIS182A, HIS182B, HIS238A, HIS238B, HIS258A, HIS258B, ILE151A, ILE151B, ILE191A, ILE191B, ILE213A, ILE213B, ILE217A, ILE217B, ILE244A, ILE244B, ILE251A, ILE251B, LEU233A, LEU233B, LEU239A, LEU239B, LEU249A, LEU249B, LEU26A, LEU26B, LYS176A, LYS176B, LYS184A, LYS184B, LYS257A, LYS257B, MET219A, MET219B, MET228A, MET228B, PHE181A, PHE181B, PHE189A, PHE189B, PHE222A, PHE222B, PHE232A, PHE232B, PHE234A, PHE234B, PHE235A, PHE235B, PHE2A, PHE2B, PRO194A, PRO194B, PRO218A, PRO218B, PRO230A, PRO230B, SER143A, SER143B, SER193A, SER193B, SER214A, SER214B, SER237A, SER237B, SER241A, SER241B, THR142A, THR142B, THR183A, THR183B, THR196A, THR196B, THR224A, THR224B, THR245A, THR245B, TRP178A, TRP178B, TYR243A, TYR243B, TYR256A, TYR256B, VAL174A, VAL174B, VAL179A, VAL179B, VAL187A, VAL187B, VAL192A, VAL192B, VAL197A, VAL197B, VAL248A, VAL248B
• B-C: GLY156B, GLY156C, HIS154B, HIS154C, HIS258B, HIS258C, LYS257B, LYS257C, THR155B, THR155C, TYR256B, TYR256C
• B-D: ALA112B, ALA112D, ALA116B, ALA116D, ALA128B, ALA128D, ALA152B, ALA152D, ALA161B, ALA161D, ALA166B, ALA166D, ALA167B, ALA167D, ALA169B, ALA169D, ALA67B, ALA67D, ARG119B, ARG119D, ARG99B, ARG99D, ASN117B, ASN117D, ASN173B, ASN173D, ASN177B, ASN177D, ASP106B, ASP106D, ASP107B, ASP107D, ASP111B, ASP111D, ASP115B, ASP115D, ASP180B, ASP180D, ASP185B, ASP185D, GLU104B, GLU104D, GLU70B, GLU70D, GLY153B, GLY153D, GLY156B, GLY156D, GLY157B, GLY157D, GLY158B, GLY158D, GLY160B, GLY160D, GLY162B, GLY162D, GLY165B, GLY165D, HIS154B, HIS154D, HIS172B, HIS172D, HIS175B, HIS175D, HIS182B, HIS182D, ILE105B, ILE105D, ILE118B, ILE118D, ILE151B, ILE151D, LEU102B, LEU102D, LEU129B, LEU129D, LEU132B, LEU132D, LEU163B, LEU163D, LEU171B, LEU171D, LEU89B, LEU89D, LYS100B, LYS100D, LYS126B, LYS126D, LYS168B, LYS168D, LYS176B, LYS176D, LYS184B, MET114B, MET114D, MET123B, MET123D, PHE109B, PHE109D, PHE127B, PHE127D, PHE170B, PHE170D, PHE181B, PHE181D, PHE189B, PHE189D, PRO101B, PRO101D, PRO103B, PRO103D, PRO130B, PRO130D, PRO159B, PRO159D, SER120B, SER120D, SER150B, SER150D, SER69B, SER69D, THR108B, THR108D, THR124B, THR124D, THR125B, THR125D, THR155B, THR155D, THR68B, THR68D, TRP178B, TRP178D, TYR110B, TYR110D, TYR164B, TYR164D, TYR256B, TYR256D, VAL113B, VAL113D, VAL121B, VAL121D, VAL122B, VAL122D, VAL145B, VAL145D, VAL174B, VAL174D, VAL179B, VAL179D, VAL187B
• A-C: ALA112A, ALA112C, ALA116A, ALA116C, ALA128A, ALA128C, ALA152A, ALA152C, ALA161A, ALA161C, ALA166A, ALA166C, ALA167A, ALA167C, ALA169A, ALA169C, ALA67A, ALA67C, ARG119A, ARG119C, ARG99A, ARG99C, ASN117A, ASN117C, ASN173A, ASN173C, ASN177A, ASN177C, ASN91A, ASP106A, ASP106C, ASP107A, ASP107C, ASP111A, ASP111C, ASP115A, ASP115C, ASP180A, ASP180C, ASP185A, ASP185C, GLU104A, GLU104C, GLU70A, GLU70C, GLY153A, GLY153C, GLY156A, GLY156C, GLY157A, GLY157C, GLY158A, GLY158C, GLY160A, GLY160C, GLY162A, GLY162C, GLY165A, GLY165C, HIS154A, HIS154C, HIS172A, HIS172C, HIS175A, HIS175C, HIS182A, HIS182C, ILE105A, ILE105C, ILE118A, ILE118C, ILE151A, ILE151C, LEU102A, LEU102C, LEU129A, LEU129C, LEU132A, LEU132C, LEU163A, LEU163C, LEU171A, LEU171C, LEU89A, LEU89C, LYS100A, LYS100C, LYS126A, LYS126C, LYS168A, LYS168C, LYS176A, LYS176C, LYS184C, MET114A, MET114C, MET123A, MET123C, PHE109A, PHE109C, PHE127A, PHE127C, PHE170A, PHE170C, PHE181A, PHE181C, PHE189A, PHE189C, PRO101A, PRO101C, PRO103A, PRO103C, PRO130A, PRO130C, PRO159A, PRO159C, SER120A, SER120C, SER150A, SER150C, SER69A, SER69C, THR108A, THR108C, THR124A, THR124C, THR125A, THR125C, THR155A, THR155C, THR68A, THR68C, TRP178A, TRP178C, TYR110A, TYR110C, TYR164A, TYR164C, TYR256A, TYR256C, VAL113A, VAL113C, VAL121A, VAL121C, VAL122A, VAL122C, VAL145A, VAL145C, VAL174A, VAL174C, VAL179A, VAL179C, VAL187A
• A-D: GLY156A, GLY156D, HIS154A, HIS154D, HIS258A, HIS258D, LYS257A, LYS257D, THR155A, THR155D, TYR256A, TYR256D
• C-D: ALA229C, ALA229D, ALA231C, ALA231D, ALA240C, ALA240D, ARG188C, ARG188D, ARG221C, ARG221D, ASN173C, ASN173D, ASN177C, ASN177D, ASN190C, ASN190D, ASN252C, ASN252D, ASP180C, ASP180D, ASP198C, ASP198D, ASP250C, ASP250D, GLN247C, GLN247D, GLN255C, GLN255D, GLU226C, GLU226D, GLU227C, GLU227D, GLY186C, GLY186D, GLY195C, GLY195D, GLY216C, GLY216D, GLY220C, GLY220D, GLY223C, GLY223D, GLY242C, GLY242D, GLY246C, GLY246D, GLY253C, GLY253D, GLY254C, GLY254D, HIS154C, HIS154D, HIS172C, HIS172D, HIS175C, HIS175D, HIS182C, HIS182D, HIS238C, HIS238D, HIS258C, HIS258D, ILE151C, ILE151D, ILE191C, ILE191D, ILE213C, ILE213D, ILE217C, ILE217D, ILE244C, ILE244D, ILE251C, ILE251D, LEU233C, LEU233D, LEU239C, LEU239D, LEU249C, LEU249D, LEU26C, LEU26D, LYS176C, LYS176D, LYS184C, LYS184D, LYS257C, LYS257D, MET219C, MET219D, MET228C, MET228D, PHE181C, PHE181D, PHE189C, PHE189D, PHE222C, PHE222D, PHE232C, PHE232D, PHE234C, PHE234D, PHE235C, PHE235D, PHE2C, PHE2D, PRO194C, PRO194D, PRO218C, PRO218D, PRO230C, PRO230D, SER143C, SER143D, SER193C, SER193D, SER214C, SER214D, SER237C, SER237D, SER241C, SER241D, THR142C, THR142D, THR183C, THR183D, THR196C, THR196D, THR224C, THR224D, THR245C, THR245D, TRP178C, TRP178D, TYR243C, TYR243D, TYR256C, TYR256D, VAL174C, VAL174D, VAL179C, VAL179D, VAL187C, VAL187D, VAL192C, VAL192D, VAL197C, VAL197D, VAL248C, VAL248D