2AGY

crystal structure of the schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (aadh) with tryptamine. monoclinic form

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 92
  • Norm. En. per Res.: -5.7706
• Hub Node: H(2)

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
D-A	-63.2075	-8.8258	-278.476	-350.5093	102	10	1	10529	2	14	14
D-B	-96.9351	-56.8792	-416.811	-570.6253	136	21	6	15738	9	28	30
H-A	-79.1631	-61.268	-416.19	-556.6211	135	21	7	15768	9	28	28
H-B	-64.9519	-22.9342	-287.133	-375.0191	105	16	1	11131	4	14	14
A-B	-81.26	-209.1224	-240.509	-530.8915	92	6	2	8123	16	46	39

Interface residues

• D-A: ALA122A, ALA134D, ALA160A, ALA418A, ALA419A, ALA84A, ARG104A, ARG137D, ARG73A, ARG79D, ARG89A, ASN73D, ASP128D, ASP159A, ASP161A, ASP94A, CYS129D, CYS130D, CYS135D, CYS138D, CYS171D, CYS88D, CYS90D, CYS91D, CYS98D, GLU102A, GLU416A, GLU420A, GLU74A, GLY101D, GLY113A, GLY117A, GLY131D, GLY136D, GLY178D, GLY397A, GLY417A, GLY78A, GLY79A, GLY92D, GLY93D, HIS106A, HIS127D, HIS170D, HIS80A, ILE107D, ILE124D, ILE136A, ILE415A, LEU116A, LEU123D, LEU163A, LEU176D, LEU76A, LYS114A, LYS132D, LYS162A, MET118A, PHE115A, PHE165A, PHE169D, PHE86D, PRO100D, PRO104D, PRO106D, PRO120A, PRO99D, SER102D, SER103A, SER105D, SER108D, SER125D, SER174D, SER81A, SER83A, SER89D, THR101A, THR103D, THR121A, THR133D, THR164A, THR168D, THR172D, THR173D, THR77A, THR94D, THR95D, THR96D, THR97D, TRP158A, TYR108A, TYR126D, TYR77D, VAL105A, VAL107A, VAL119A, VAL175D, VAL177D, VAL75A, VAL82A, VAL92A, VAL96A
• D-B: ALA134D, ALA163D, ALA199B, ALA202B, ALA278B, ALA421B, ALA82D, ARG137D, ARG145B, ARG145D, ARG147D, ARG148B, ARG151B, ARG175B, ASN124B, ASN141D, ASN156D, ASN159D, ASN164D, ASN166D, ASN180B, ASN198B, ASP153B, ASP157D, ASP244B, ASP272B, ASP273B, ASP84D, CYS130D, CYS135D, CYS138D, CYS140D, CYS161D, CYS171D, CYS225B, CYS242B, CYS81D, GLN139D, GLN143D, GLN177B, GLN197B, GLU102B, GLU144B, GLU146D, GLU151D, GLU165D, GLU350B, GLY101D, GLY131D, GLY136D, GLY149B, GLY149D, GLY178B, GLY224B, GLY243B, GLY245B, GLY246B, GLY327B, GLY351B, GLY85D, HIS126B, HIS143B, HIS155D, HIS170D, HIS353B, HIS99B, ILE107D, ILE146B, ILE229B, ILE241B, ILE275B, ILE277B, LEU100B, LEU154D, LEU179B, LEU184B, LEU380B, LEU423B, LYS132D, LYS150B, LYS174B, LYS271B, LYS349B, LYS354B, MET162D, MET98B, PHE123B, PHE152D, PHE153D, PHE169D, PHE268B, PHE276B, PHE288B, PHE355B, PHE86D, PHE97B, PRO106D, PRO148D, PRO173B, PRO201B, PRO274B, PRO356B, SER102D, SER108D, SER152B, SER167D, SER200B, SER227B, SER269B, SER290B, THR101B, THR103D, THR112D, THR133D, THR141B, THR142D, THR144D, THR147B, THR168D, THR172D, THR203B, THR240B, THR352B, TRP160D, TRP226B, TYR142B, TYR150D, TYR181B, TYR291B, TYR292B, TYR328B, VAL158D, VAL176B, VAL270B, VAL289B, VAL96B
• H-A: ALA134H, ALA163H, ALA199A, ALA202A, ALA278A, ALA421A, ALA82H, ARG137H, ARG145A, ARG145H, ARG147H, ARG148A, ARG151A, ARG175A, ASN124A, ASN141H, ASN156H, ASN159H, ASN164H, ASN166H, ASN180A, ASN198A, ASP153A, ASP157H, ASP244A, ASP272A, ASP273A, ASP84H, CYS130H, CYS135H, CYS138H, CYS140H, CYS161H, CYS171H, CYS225A, CYS242A, CYS81H, GLN139H, GLN143H, GLN177A, GLN197A, GLU102A, GLU144A, GLU146H, GLU151H, GLU165H, GLU350A, GLY101H, GLY131H, GLY136H, GLY149A, GLY149H, GLY178A, GLY224A, GLY243A, GLY245A, GLY246A, GLY327A, GLY351A, GLY85H, HIS126A, HIS143A, HIS155H, HIS170H, HIS353A, HIS99A, ILE107H, ILE146A, ILE241A, ILE275A, ILE277A, LEU100A, LEU154H, LEU179A, LEU184A, LEU380A, LEU423A, LYS132H, LYS150A, LYS174A, LYS271A, LYS349A, LYS354A, MET162H, MET267A, MET98A, PHE123A, PHE152H, PHE153H, PHE169H, PHE268A, PHE276A, PHE288A, PHE355A, PHE86H, PHE97A, PRO106H, PRO148H, PRO173A, PRO201A, PRO274A, PRO356A, SER102H, SER108H, SER152A, SER167H, SER200A, SER227A, SER269A, SER290A, THR101A, THR112H, THR133H, THR141A, THR142H, THR144H, THR147A, THR168H, THR172H, THR203A, THR240A, THR352A, TRP160H, TRP226A, TYR142A, TYR150H, TYR181A, TYR291A, TYR292A, TYR328A, VAL158H, VAL176A, VAL270A, VAL289A, VAL96A
• H-B: ALA122B, ALA134H, ALA160B, ALA418B, ALA419B, ALA84B, ARG104B, ARG137H, ARG73B, ARG79H, ARG89B, ASN115H, ASN73H, ASP128H, ASP159B, ASP161B, ASP94B, CYS129H, CYS130H, CYS135H, CYS171H, CYS88H, CYS90H, CYS91H, CYS98H, GLU102B, GLU416B, GLU420B, GLU74B, GLY101H, GLY113B, GLY117B, GLY131H, GLY136H, GLY178H, GLY397B, GLY417B, GLY78B, GLY79B, GLY92H, GLY93H, HIS106B, HIS127H, HIS170H, HIS80B, ILE107H, ILE124H, ILE136B, ILE415B, LEU116B, LEU123H, LEU163B, LEU176H, LEU179H, LEU76B, LYS114B, LYS132H, LYS162B, MET118B, PHE115B, PHE165B, PHE169H, PHE86H, PRO100H, PRO104H, PRO106H, PRO120B, PRO99H, SER102H, SER103B, SER105H, SER108H, SER125H, SER174H, SER81B, SER83B, SER89H, THR101B, THR103H, THR121B, THR133H, THR164B, THR168H, THR172H, THR173H, THR77B, THR94H, THR95H, THR96H, THR97H, TRP158B, TRP78H, TYR108B, TYR122H, TYR126H, TYR77H, VAL105B, VAL107B, VAL119B, VAL175H, VAL177H, VAL75B, VAL82B, VAL92B, VAL96B
• A-B: ALA122A, ALA122B, ALA419A, ALA419B, ALA421A, ALA421B, ARG104A, ARG104B, ARG145A, ARG145B, ARG148A, ARG148B, ARG151A, ARG151B, ASP153A, ASP153B, ASP94A, ASP94B, GLU102A, GLU102B, GLU144A, GLU144B, GLU156A, GLU156B, GLU166A, GLU166B, GLU168A, GLU168B, GLU420A, GLU420B, HIS106A, HIS106B, HIS143A, HIS143B, HIS99A, HIS99B, ILE146A, ILE146B, ILE169A, ILE169B, LEU100A, LEU100B, LEU171A, LEU171B, LYS150A, LYS150B, LYS167A, LYS167B, MET118A, MET118B, MET98A, MET98B, PHE123A, PHE123B, PHE165A, PHE165B, PHE97A, PHE97B, PRO120A, PRO120B, SER103A, SER103B, SER152A, SER152B, SER170A, SER170B, THR101A, THR101B, THR121A, THR121B, THR140A, THR140B, THR141A, THR141B, THR147A, THR147B, THR164A, THR164B, TRP158A, TRP158B, TYR142A, TYR142B, VAL119A, VAL119B, VAL154A, VAL154B, VAL155A, VAL155B, VAL157A, VAL157B, VAL96A, VAL96B