3U4J

crystal structure of nad-dependent aldehyde dehydrogenase from sinorhizobium meliloti

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 137
  • Norm. En. per Res.: -5.3877
• 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	-253.0276	-86.9403	-909.775	-1249.7429	325	37	25	36310	4	92	97
A-C	-90.0803	-306.0041	-296.416	-692.5004	134	14	6	11417	22	40	28
A-D	-96.2317	-24.3775	-283.939	-404.5482	116	14	3	10990	0	23	30
B-C	-91.5463	-24.6948	-284.402	-400.6431	116	12	3	11055	0	23	31
B-D	-103.9162	-333.8728	-300.328	-738.1171	137	11	6	11574	22	38	29
C-D	-283.389	-121.253	-928.912	-1333.554	325	45	24	36748	5	93	96

Interface residues

• A-B: ALA258A, ALA258B, ALA259A, ALA259B, ALA285A, ALA285B, ALA286A, ALA286B, ALA287A, ALA287B, ALA291A, ALA291B, ALA298A, ALA298B, ALA330A, ALA330B, ALA430A, ALA430B, ALA440A, ALA440B, ALA449A, ALA449B, ALA500A, ALA500B, ALA74A, ALA74B, ARG151A, ARG151B, ARG157A, ARG157B, ARG249A, ARG249B, ARG260A, ARG260B, ARG264A, ARG264B, ARG327A, ARG327B, ARG445A, ARG445B, ARG446A, ARG446B, ARG448A, ARG448B, ARG451A, ARG451B, ARG476A, ARG476B, ARG480A, ARG480B, ARG498A, ARG498B, ARG69A, ARG69B, ARG79A, ARG79B, ASN145A, ASN145B, ASN146A, ASN146B, ASN238B, ASN297A, ASN297B, ASN422A, ASN422B, ASN455A, ASN455B, ASN4A, ASN4B, ASP150A, ASP150B, ASP240A, ASP240B, ASP282A, ASP282B, ASP284A, ASP284B, ASP288A, ASP288B, ASP324A, ASP324B, ASP459A, ASP459B, ASP484A, ASP484B, ASP73A, ASP73B, CYS452A, CYS452B, GLN117A, GLN117B, GLN142A, GLN142B, GLN442A, GLN442B, GLN488A, GLN488B, GLU140A, GLU140B, GLU158A, GLU158B, GLU235A, GLU235B, GLU256A, GLU256B, GLU268A, GLU268B, GLU425A, GLU425B, GLU463A, GLU463B, GLY141A, GLY141B, GLY148A, GLY148B, GLY153A, GLY153B, GLY161A, GLY161B, GLY251A, GLY251B, GLY255A, GLY255B, GLY270A, GLY270B, GLY289A, GLY289B, GLY293A, GLY293B, GLY342A, GLY342B, GLY427A, GLY427B, GLY450A, GLY450B, GLY460A, GLY460B, GLY467A, GLY467B, GLY468A, GLY468B, GLY473A, GLY473B, GLY475A, GLY475B, GLY479A, GLY479B, GLY491A, GLY491B, GLY497A, GLY497B, HIS144A, HIS144B, HIS296A, HIS296B, HIS493A, HIS493B, ILE147A, ILE147B, ILE257A, ILE257B, ILE290A, ILE290B, ILE325A, ILE325B, ILE341A, ILE341B, ILE444A, ILE444B, ILE447A, ILE447B, ILE454A, ILE454B, ILE458A, ILE458B, ILE466A, ILE466B, LEU152A, LEU152B, LEU154A, LEU154B, LEU156A, LEU156B, LEU254A, LEU254B, LEU267A, LEU267B, LEU269A, LEU269B, LEU322A, LEU322B, LEU428A, LEU428B, LEU437A, LEU437B, LEU441A, LEU441B, LEU464A, LEU464B, LEU474A, LEU474B, LEU478A, LEU478B, LEU496A, LEU496B, LYS253A, LYS253B, LYS263A, LYS263B, LYS328A, LYS328B, LYS340A, LYS340B, LYS470A, LYS470B, LYS471A, LYS471B, LYS490A, LYS490B, PHE124A, PHE124B, PHE331A, PHE331B, PHE426A, PHE426B, PHE489A, PHE489B, PHE503A, PHE503B, PHE72A, PHE72B, PRO114A, PRO114B, PRO159A, PRO159B, PRO237A, PRO237B, PRO384A, PRO384B, PRO462A, PRO462B, PRO465A, PRO465B, PRO499A, PRO499B, PRO501A, PRO501B, PRO78A, PRO78B, SER247B, SER326A, SER326B, SER429A, SER429B, SER431A, SER431B, SER434A, SER434B, SER456A, SER456B, SER472A, SER472B, SER487A, SER487B, SER81A, THR143A, THR143B, THR252A, THR252B, THR261A, THR261B, THR339A, THR339B, THR435A, THR435B, THR443A, THR443B, THR461A, THR461B, THR495A, THR495B, THR504A, THR504B, TRP433A, TRP433B, TRP453A, TRP453B, TRP502A, TRP502B, TYR131A, TYR131B, TYR292A, TYR292B, TYR295A, TYR295B, TYR469A, TYR469B, TYR481A, TYR481B, VAL155A, VAL155B, VAL160A, VAL160B, VAL162A, VAL162B, VAL239A, VAL239B, VAL248A, VAL248B, VAL262A, VAL262B, VAL265A, VAL265B, VAL294A, VAL294B, VAL329A, VAL329B, VAL432A, VAL432B, VAL457A, VAL457B, VAL492A, VAL492B, VAL494A, VAL494B
• A-C: ALA126A, ALA126C, ALA132A, ALA132C, ALA133A, ALA133C, ALA136A, ALA136C, ALA138A, ALA138C, ALA440A, ALA440C, ALA83A, ALA83C, ARG137A, ARG137C, ARG151A, ARG151C, ARG157A, ARG157C, ARG445A, ARG445C, ARG446A, ARG446C, ARG480A, ARG480C, ARG498A, ARG498C, ARG87A, ARG87C, ASN145A, ASN145C, ASN146A, ASN146C, ASN436A, ASN436C, ASP127A, ASP127C, ASP149A, ASP149C, ASP150A, ASP150C, ASP94A, ASP94C, GLN135A, GLN135C, GLN142A, GLN442A, GLN442C, GLU140A, GLU140C, GLU438A, GLU438C, GLU463A, GLU463C, GLU84A, GLU84C, GLY123A, GLY123C, GLY134A, GLY134C, GLY141A, GLY141C, GLY148A, GLY148C, GLY153A, GLY153C, GLY479A, GLY479C, GLY497A, GLY497C, GLY82A, GLY82C, HIS144A, HIS144C, ILE147A, ILE147C, ILE444A, ILE444C, LEU128A, LEU128C, LEU139A, LEU139C, LEU152A, LEU152C, LEU154A, LEU154C, LEU437A, LEU437C, LEU441A, LEU441C, LEU464A, LEU464C, LEU496A, LEU496C, LEU97A, LEU97C, PHE124A, PHE124C, PHE483A, PHE483C, PHE90A, PHE90C, PRO462A, PRO462C, PRO465A, SER130A, SER130C, SER81A, SER81C, SER86A, SER86C, THR143A, THR143C, THR439A, THR439C, THR443A, THR443C, THR461A, THR461C, THR495A, THR495C, TRP129A, TRP129C, TRP182A, TRP182C, TYR131A, TYR131C, TYR469A, TYR469C, TYR481A, TYR481C, VAL494A, VAL494C
• A-D: ALA136A, ALA136D, ALA138A, ALA138D, ALA440A, ALA440D, ALA83A, ALA83D, ARG137A, ARG137D, ARG151A, ARG151D, ARG157A, ARG157D, ARG79A, ARG79D, ARG85A, ARG85D, ASN145A, ASN145D, ASN146A, ASN146D, ASN436A, ASN436D, ASN455A, ASN455D, ASP149A, ASP149D, ASP150A, ASP150D, ASP280A, ASP280D, ASP282A, ASP282D, GLN135A, GLN135D, GLN142A, GLN142D, GLN442A, GLN442D, GLN488A, GLN488D, GLU140A, GLU140D, GLU158A, GLU158D, GLU438A, GLU438D, GLU84A, GLU84D, GLY141A, GLY141D, GLY148A, GLY148D, GLY153A, GLY153D, GLY185A, GLY185D, GLY187A, GLY187D, GLY82A, GLY82D, HIS144A, HIS144D, ILE147A, ILE147D, ILE444A, ILE444D, ILE454A, ILE454D, LEU139A, LEU139D, LEU152A, LEU152D, LEU154A, LEU154D, LEU156A, LEU156D, LEU437A, LEU437D, LEU441A, LEU441D, LYS490A, LYS490D, PHE489A, PHE489D, PRO159A, PRO159D, PRO76A, PRO76D, PRO78A, PRO78D, SER186A, SER186D, SER434A, SER434D, SER81A, SER81D, SER86A, SER86D, THR143A, THR143D, THR435A, THR435D, THR439A, THR439D, TRP433A, TRP433D, VAL155A, VAL155D, VAL432A, VAL432D, VAL492A, VAL492D, VAL494A, VAL494D
• B-C: ALA136B, ALA136C, ALA138B, ALA138C, ALA440B, ALA440C, ALA83B, ALA83C, ARG137B, ARG137C, ARG151B, ARG151C, ARG157B, ARG157C, ARG79B, ARG79C, ARG85B, ARG85C, ASN145B, ASN145C, ASN146B, ASN146C, ASN436B, ASN436C, ASN455B, ASN455C, ASP149B, ASP149C, ASP150B, ASP150C, ASP280B, ASP280C, ASP282B, ASP282C, GLN135B, GLN135C, GLN142B, GLN142C, GLN442B, GLN442C, GLN488B, GLN488C, GLU140B, GLU140C, GLU158B, GLU158C, GLU438B, GLU438C, GLU84B, GLU84C, GLY141B, GLY141C, GLY148B, GLY148C, GLY153B, GLY153C, GLY185B, GLY185C, GLY187B, GLY187C, GLY82B, GLY82C, HIS144B, HIS144C, ILE147B, ILE147C, ILE444B, ILE444C, ILE454B, ILE454C, LEU139B, LEU139C, LEU152B, LEU152C, LEU154B, LEU154C, LEU156B, LEU156C, LEU437B, LEU437C, LEU441B, LEU441C, LYS490B, LYS490C, PHE489B, PHE489C, PRO159B, PRO159C, PRO76B, PRO76C, PRO78B, PRO78C, SER186B, SER186C, SER434B, SER434C, SER81B, SER81C, SER86B, SER86C, THR143B, THR143C, THR435B, THR435C, THR439B, THR439C, TRP433B, TRP433C, VAL155B, VAL155C, VAL432B, VAL432C, VAL492B, VAL492C, VAL494B, VAL494C
• B-D: ALA126B, ALA126D, ALA132B, ALA132D, ALA133B, ALA133D, ALA136B, ALA136D, ALA138B, ALA138D, ALA440B, ALA440D, ALA83B, ALA83D, ARG137B, ARG137D, ARG151B, ARG151D, ARG157B, ARG157D, ARG445B, ARG445D, ARG446B, ARG446D, ARG480B, ARG480D, ARG498B, ARG498D, ARG87B, ARG87D, ASN145B, ASN145D, ASN146B, ASN146D, ASN436B, ASN436D, ASP127B, ASP127D, ASP149B, ASP149D, ASP150B, ASP150D, ASP94B, ASP94D, GLN135B, GLN135D, GLN142B, GLN142D, GLN442B, GLN442D, GLU140B, GLU140D, GLU438B, GLU438D, GLU463B, GLU463D, GLU84B, GLU84D, GLY123B, GLY123D, GLY134B, GLY134D, GLY141B, GLY141D, GLY148B, GLY148D, GLY153B, GLY153D, GLY479B, GLY479D, GLY497B, GLY497D, GLY82B, GLY82D, HIS144B, HIS144D, ILE147B, ILE147D, ILE444B, ILE444D, LEU128B, LEU128D, LEU139B, LEU139D, LEU152B, LEU152D, LEU154B, LEU154D, LEU437B, LEU437D, LEU441B, LEU441D, LEU464B, LEU464D, LEU478D, LEU496B, LEU496D, LEU97B, LEU97D, PHE124B, PHE124D, PHE483B, PHE483D, PHE90B, PHE90D, PRO462B, PRO462D, PRO465B, PRO465D, SER130B, SER130D, SER81B, SER81D, SER86B, SER86D, THR143B, THR143D, THR439B, THR439D, THR443B, THR443D, THR461B, THR461D, THR495B, THR495D, TRP129B, TRP129D, TRP182B, TRP182D, TYR131B, TYR131D, TYR469B, TYR469D, TYR481B, TYR481D, VAL494B, VAL494D
• C-D: ALA258C, ALA258D, ALA259C, ALA259D, ALA285C, ALA285D, ALA286C, ALA286D, ALA287C, ALA287D, ALA291C, ALA291D, ALA298C, ALA298D, ALA330C, ALA330D, ALA430C, ALA430D, ALA440C, ALA440D, ALA449C, ALA449D, ALA500C, ALA500D, ALA74C, ALA74D, ARG151C, ARG151D, ARG157C, ARG157D, ARG249C, ARG249D, ARG260C, ARG260D, ARG264C, ARG264D, ARG321C, ARG321D, ARG327C, ARG327D, ARG445C, ARG445D, ARG446C, ARG446D, ARG448C, ARG448D, ARG451C, ARG451D, ARG476C, ARG476D, ARG480C, ARG480D, ARG498C, ARG498D, ARG69C, ARG69D, ARG79C, ARG79D, ASN145C, ASN145D, ASN146C, ASN146D, ASN297C, ASN297D, ASN422C, ASN422D, ASN455C, ASN455D, ASN4C, ASN4D, ASP150C, ASP150D, ASP240C, ASP240D, ASP282C, ASP282D, ASP284C, ASP284D, ASP288C, ASP288D, ASP324C, ASP324D, ASP459C, ASP459D, ASP484C, ASP484D, ASP73C, ASP73D, CYS452C, CYS452D, GLN117C, GLN117D, GLN142C, GLN142D, GLN442C, GLN442D, GLN488C, GLN488D, GLU140C, GLU140D, GLU158C, GLU158D, GLU256C, GLU256D, GLU268C, GLU268D, GLU425C, GLU425D, GLU463C, GLU463D, GLY141C, GLY141D, GLY148C, GLY148D, GLY153C, GLY153D, GLY161C, GLY161D, GLY251C, GLY251D, GLY255C, GLY255D, GLY270C, GLY270D, GLY289C, GLY289D, GLY293C, GLY293D, GLY299C, GLY342C, GLY342D, GLY427C, GLY427D, GLY450C, GLY450D, GLY460C, GLY460D, GLY467C, GLY467D, GLY468C, GLY468D, GLY473C, GLY473D, GLY475C, GLY475D, GLY479C, GLY479D, GLY491C, GLY491D, GLY497C, GLY497D, HIS144C, HIS144D, HIS296C, HIS296D, HIS493C, HIS493D, ILE147C, ILE147D, ILE257C, ILE257D, ILE290C, ILE290D, ILE325C, ILE325D, ILE341C, ILE341D, ILE444C, ILE444D, ILE447C, ILE447D, ILE454C, ILE454D, ILE458C, ILE458D, ILE466C, ILE466D, LEU152C, LEU152D, LEU154C, LEU154D, LEU156C, LEU156D, LEU254C, LEU254D, LEU267C, LEU267D, LEU269C, LEU269D, LEU283C, LEU283D, LEU322C, LEU322D, LEU428C, LEU428D, LEU437C, LEU437D, LEU441C, LEU441D, LEU464C, LEU464D, LEU474C, LEU474D, LEU478C, LEU478D, LEU496C, LEU496D, LYS253C, LYS253D, LYS263C, LYS263D, LYS328C, LYS328D, LYS340C, LYS340D, LYS470C, LYS470D, LYS471C, LYS471D, LYS490C, LYS490D, PHE124C, PHE124D, PHE331C, PHE331D, PHE426C, PHE426D, PHE489C, PHE489D, PHE503C, PHE503D, PHE72C, PHE72D, PRO114C, PRO114D, PRO159C, PRO159D, PRO237C, PRO237D, PRO384C, PRO384D, PRO462C, PRO462D, PRO465C, PRO465D, PRO499C, PRO499D, PRO501C, PRO501D, PRO78C, PRO78D, SER326C, SER326D, SER429C, SER429D, SER431C, SER431D, SER434C, SER434D, SER456C, SER456D, SER472C, SER472D, SER487C, SER487D, SER81C, SER81D, THR143C, THR143D, THR252C, THR252D, THR261C, THR261D, THR339C, THR339D, THR435C, THR435D, THR443C, THR443D, THR461C, THR461D, THR495C, THR495D, THR504C, THR504D, TRP433C, TRP433D, TRP453C, TRP453D, TRP502C, TRP502D, TYR131C, TYR131D, TYR292C, TYR292D, TYR295C, TYR295D, TYR469C, TYR469D, TYR481C, TYR481D, VAL155C, VAL155D, VAL160C, VAL160D, VAL162C, VAL162D, VAL248C, VAL248D, VAL262C, VAL262D, VAL265C, VAL265D, VAL294C, VAL294D, VAL329C, VAL329D, VAL432C, VAL432D, VAL457C, VAL457D, VAL492C, VAL492D, VAL494C, VAL494D