3SZB

crystal structure of human aldh3a1 modified with the beta-elimination product of aldi-1; 1-phenyl- 2-propen-1-one

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 370
  • Norm. En. per Res.: -4.2308
• Hub Node: A(1)

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	-324.7205	-29.1489	-1211.53	-1565.3994	370	44	29	46594	21	128	119

Interface residues

• A-B: ALA198A, ALA198B, ALA199A, ALA199B, ALA200A, ALA200B, ALA227A, ALA227B, ALA232A, ALA232B, ALA362A, ALA362B, ALA378A, ALA378B, ALA386A, ALA386B, ALA387A, ALA387B, ALA447A, ALA447B, ARG11A, ARG11B, ARG179A, ARG179B, ARG20A, ARG20B, ARG229A, ARG229B, ARG230A, ARG230B, ARG279A, ARG279B, ARG357A, ARG357B, ARG424A, ARG424B, ARG425A, ARG425B, ARG430A, ARG430B, ARG441A, ARG441B, ASN221A, ASN221B, ASN238A, ASN238B, ASN355A, ASN355B, ASN369A, ASN369B, ASN388A, ASN388B, ASN406A, ASN406B, ASN434A, ASN434B, ASN54A, ASN54B, ASN57A, ASN57B, ASP181A, ASP181B, ASP219A, ASP219B, ASP223A, ASP223B, ASP225A, ASP225B, ASP280A, ASP280B, ASP370A, ASP370B, ASP389A, ASP389B, ASP435A, ASP435B, ASP83A, ASP83B, ASP95A, ASP95B, CYS222A, CYS222B, CYS228A, CYS228B, CYS427A, CYS427B, GLN37A, GLN41A, GLN451B, GLN91A, GLN91B, GLU102A, GLU102B, GLU269A, GLU269B, GLU358A, GLU358B, GLU379A, GLU379B, GLU40A, GLU419B, GLU436A, GLU436B, GLU55A, GLU55B, GLU61A, GLU61B, GLU68A, GLU68B, GLU84A, GLU84B, GLU87A, GLU87B, GLU96A, GLU96B, GLY105A, GLY105B, GLY17A, GLY17B, GLY190A, GLY190B, GLY192A, GLY192B, GLY211A, GLY211B, GLY234A, GLY234B, GLY272A, GLY272B, GLY383A, GLY383B, GLY384A, GLY384B, GLY402A, GLY402B, GLY403A, GLY403B, GLY405A, GLY405B, GLY408A, GLY408B, GLY410A, GLY410B, GLY437B, HIS100A, HIS100B, HIS182A, HIS182B, HIS202A, HIS202B, HIS393A, HIS393B, HIS397A, HIS397B, HIS413B, HIS423A, HIS423B, HIS452B, ILE183A, ILE183B, ILE194A, ILE194B, ILE195A, ILE195B, ILE231A, ILE231B, ILE354A, ILE354B, ILE36A, ILE373A, ILE373B, ILE377A, ILE377B, ILE391A, ILE391B, ILE394A, ILE394B, ILE99A, ILE99B, LEU104A, LEU104B, LEU203A, LEU203B, LEU208A, LEU208B, LEU210A, LEU210B, LEU224A, LEU224B, LEU267A, LEU267B, LEU361A, LEU361B, LEU363A, LEU363B, LEU396A, LEU396B, LEU399A, LEU399B, LEU428A, LEU428B, LEU432A, LEU432B, LEU438A, LEU438B, LEU67A, LEU97A, LEU97B, LYS193A, LYS193B, LYS201A, LYS201B, LYS268A, LYS268B, LYS359A, LYS359B, LYS374A, LYS374B, LYS375A, LYS375B, LYS416A, LYS416B, LYS439A, LYS439B, LYS448B, LYS76A, LYS76B, LYS88A, LYS88B, MET196A, MET196B, MET237A, MET237B, MET365A, MET365B, MET376A, MET376B, MET409A, MET409B, MET433A, MET433B, MET449B, PHE14A, PHE14B, PHE180A, PHE180B, PHE236A, PHE236B, PHE270A, PHE270B, PHE366A, PHE366B, PHE401A, PHE401B, PRO103A, PRO103B, PRO205A, PRO205B, PRO215A, PRO215B, PRO360A, PRO360B, PRO400A, PRO400B, PRO431A, PRO431B, PRO443A, PRO443B, PRO444A, PRO444B, PRO446A, PRO446B, PRO85A, PRO85B, SER101A, SER101B, SER15A, SER15B, SER188A, SER188B, SER266A, SER266B, SER278A, SER278B, SER367A, SER367B, SER368A, SER368B, SER381A, SER381B, SER382A, SER382B, SER398A, SER398B, SER407A, SER407B, SER411A, SER411B, SER422A, SER422B, SER426A, SER426B, SER445A, SER445B, THR189A, THR189B, THR197A, THR197B, THR204A, THR204B, THR380A, THR380B, THR395A, THR395B, THR450B, THR89A, THR89B, THR92A, THR92B, TRP233A, TRP233B, TRP56A, TRP56B, TYR185A, TYR185B, TYR271A, TYR271B, TYR281A, TYR281B, TYR364A, TYR364B, TYR412B, TYR442A, TYR442B, TYR59A, TYR60A, TYR60B, TYR65A, TYR65B, TYR72A, TYR72B, TYR98A, TYR98B, VAL106A, VAL106B, VAL191A, VAL191B, VAL206A, VAL206B, VAL218A, VAL218B, VAL226A, VAL226B, VAL385A, VAL385B, VAL390A, VAL390B, VAL392A, VAL392B, VAL404A, VAL404B, VAL429A, VAL429B, VAL440A, VAL440B, VAL44A, VAL63A, VAL64A, VAL86A, VAL86B