3OE1

pyruvate decarboxylase variant glu473asp from z. mobilis in complex with reaction intermediate 2-lactyl-thdp

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 388
  • Norm. En. per Res.: -4.4428
• 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	-238.2223	-104.2349	-1338.02	-1680.4772	388	45	32	49517	13	92	66
A-C	-46.0972	-2.6753	-136.606	-185.3785	77	4	3	5618	2	40	41
A-D	-98.2683	-60.9013	-367.5	-526.6696	150	20	8	13520	5	60	65
B-C	-106.1436	-67.8524	-368.25	-542.246	153	21	8	13614	6	61	65
B-D	-27.558	3.3012	-133.167	-157.4238	82	4	4	5767	2	41	43
C-D	-272.19	-109.1528	-1342.45	-1723.7929	388	55	34	49059	15	89	66

Interface residues

• A-B: ALA100A, ALA100B, ALA107A, ALA107B, ALA108A, ALA108B, ALA115A, ALA115B, ALA128A, ALA128B, ALA133A, ALA133B, ALA167A, ALA167B, ALA171A, ALA171B, ALA23A, ALA23B, ALA25A, ALA25B, ALA447A, ALA447B, ALA451A, ALA451B, ALA490A, ALA490B, ALA506A, ALA506B, ALA556A, ALA556B, ALA557A, ALA557B, ALA558A, ALA558B, ALA77A, ALA77B, ALA80A, ALA80B, ALA83A, ALA83B, ALA87A, ALA87B, ALA89A, ALA89B, ARG455A, ARG455B, ARG541A, ARG541B, ARG561A, ARG561B, ASN102A, ASN102B, ASN103A, ASN103B, ASN104A, ASN104B, ASN130A, ASN130B, ASN169A, ASN169B, ASN288A, ASN288B, ASN29A, ASN29B, ASN35A, ASN35B, ASN466A, ASN466B, ASN467A, ASN467B, ASN482A, ASN482B, ASN483A, ASN483B, ASN486A, ASN486B, ASN497A, ASN497B, ASN499A, ASN499B, ASN49A, ASN49B, ASN52A, ASN52B, ASN559A, ASN559B, ASN565A, ASN565B, ASN91A, ASN91B, ASP105A, ASP105B, ASP27A, ASP27B, ASP289A, ASP289B, ASP34A, ASP34B, ASP440B, ASP473A, ASP473B, ASP478A, ASP478B, ASP488A, ASP488B, ASP503A, ASP503B, ASP82A, ASP82B, CYS168A, CYS168B, CYS47A, CYS47B, CYS48A, CYS48B, CYS537B, GLN124A, GLN124B, GLN411A, GLN411B, GLN444A, GLN444B, GLN448A, GLN448B, GLN44A, GLN44B, GLN452A, GLN452B, GLU126A, GLU126B, GLU142A, GLU142B, GLU409A, GLU409B, GLU449A, GLU449B, GLU494A, GLU494B, GLU50A, GLU50B, GLU536A, GLU536B, GLU90A, GLU90B, GLY109A, GLY109B, GLY117A, GLY117B, GLY26A, GLY26B, GLY294B, GLY413A, GLY413B, GLY416A, GLY416B, GLY441A, GLY441B, GLY469A, GLY469B, GLY479A, GLY479B, GLY491A, GLY491B, GLY498A, GLY498B, GLY500A, GLY500B, GLY501A, GLY501B, GLY505A, GLY505B, GLY507A, GLY507B, GLY540B, GLY76A, GLY76B, GLY85A, GLY85B, GLY86A, GLY86B, HIS106A, HIS106B, HIS110A, HIS110B, HIS113A, HIS113B, HIS114A, HIS114B, HIS122A, HIS122B, HIS21A, HIS21B, HIS414A, HIS414B, HIS477A, HIS477B, ILE131A, ILE131B, ILE170A, ILE170B, ILE298A, ILE298B, ILE415A, ILE415B, ILE465B, ILE472A, ILE472B, ILE476A, ILE476B, ILE484A, ILE484B, ILE539B, ILE84A, ILE84B, LEU112A, LEU112B, LEU116A, LEU116B, LEU125A, LEU125B, LEU30A, LEU30B, LEU32A, LEU32B, LEU33A, LEU33B, LEU36A, LEU36B, LEU37A, LEU37B, LEU445A, LEU445B, LEU456A, LEU456B, LEU464B, LEU492A, LEU492B, LEU51A, LEU51B, LEU78A, LEU78B, LYS118A, LYS118B, LYS129A, LYS129B, LYS160A, LYS160B, LYS219A, LYS219B, LYS457A, LYS457B, LYS485A, LYS485B, LYS511A, LYS511B, LYS513A, LYS513B, LYS562A, LYS562B, LYS566A, LYS566B, MET127A, MET127B, MET173A, MET173B, MET410A, MET410B, MET453A, MET453B, MET475B, MET493A, MET493B, PHE287A, PHE287B, PHE443A, PHE443B, PHE496A, PHE496B, PHE538A, PHE538B, PHE55A, PHE55B, PHE81A, PHE81B, PRO101A, PRO101B, PRO141A, PRO141B, PRO161A, PRO161B, PRO174A, PRO174B, PRO285A, PRO285B, PRO480A, PRO480B, PRO563A, PRO563B, SER172A, SER172B, SER291A, SER291B, SER442A, SER442B, SER504A, SER504B, SER560A, SER560B, SER74A, SER74B, SER79A, SER79B, THR119A, THR132A, THR132B, THR140A, THR140B, THR292A, THR292B, THR388A, THR388B, THR446A, THR446B, THR72A, THR72B, TRP295A, TRP295B, TRP392A, TRP392B, TRP412A, TRP412B, TRP417A, TRP417B, TRP487A, TRP487B, TRP551A, TRP551B, TYR121A, TYR121B, TYR123A, TYR123B, TYR139A, TYR139B, TYR28A, TYR28B, TYR290A, TYR290B, TYR468A, TYR468B, TYR46A, TYR46B, TYR470A, TYR470B, TYR481A, TYR481B, TYR489A, TYR489B, TYR502A, TYR502B, TYR73A, TYR73B, TYR88A, TYR88B, VAL111A, VAL111B, VAL24A, VAL24B, VAL286A, VAL286B, VAL31A, VAL31B, VAL419B, VAL450A, VAL450B, VAL454A, VAL454B, VAL45A, VAL45B, VAL474A, VAL474B, VAL495A, VAL495B, VAL555A, VAL555B, VAL564A, VAL564B, VAL75A, VAL75B
• A-C: ALA107A, ALA107C, ALA108A, ALA108C, ALA135A, ALA135C, ALA137A, ALA137C, ALA167A, ALA167C, ARG561A, ARG561C, ASN102A, ASN102C, ASN103A, ASN103C, ASN104A, ASN104C, ASN565A, ASN565C, ASP105A, ASP105C, ASP120A, ASP120C, GLU126A, GLU126C, GLU136A, GLU136C, GLU142A, GLU142C, GLU143A, GLU143C, GLY109A, GLY109C, HIS106A, HIS106C, HIS110A, HIS110C, HIS122A, HIS122C, ILE138A, ILE138C, ILE170A, ILE170C, LEU125A, LEU125C, LYS118A, LYS118C, LYS129A, LYS129C, LYS147A, LYS147C, LYS562A, LYS562C, LYS566A, LYS566C, PRO101A, PRO101C, PRO141A, PRO141C, PRO563C, THR119A, THR119C, THR140A, THR140C, TRP295A, TRP295C, TYR121A, TYR121C, TYR123A, TYR123C, TYR139A, TYR139C, VAL111A, VAL111C, VAL564A, VAL564C
• A-D: ALA107A, ALA107D, ALA108A, ALA108D, ALA144A, ALA144D, ALA146A, ALA146D, ALA176A, ALA176D, ALA177A, ALA177D, ALA181A, ALA181D, ALA183A, ALA183D, ALA189A, ALA189D, ALA193A, ALA193D, ALA197A, ALA197D, ALA198A, ALA198D, ARG12A, ARG12D, ARG157A, ARG157D, ARG310A, ARG310D, ARG318A, ARG318D, ASN102A, ASN102D, ASN103A, ASN103D, ASN104A, ASN104D, ASN130A, ASN130D, ASN186A, ASN186D, ASN196A, ASN196D, ASN315A, ASN315D, ASN565A, ASN565D, ASP105A, ASP105D, ASP149A, ASP149D, ASP187A, ASP187D, ASP191A, ASP191D, CYS175A, CYS175D, GLU126A, GLU126D, GLU142A, GLU142D, GLU143A, GLU143D, GLU158A, GLU158D, GLU188A, GLU188D, GLU192A, GLU192D, GLU201A, GLU201D, GLU308A, GLU308D, GLY109D, GLY179A, GLY179D, GLY316A, GLY316D, HIS106A, HIS106D, HIS110A, HIS110D, HIS150A, HIS150D, HIS323A, HIS323D, ILE148A, ILE148D, ILE152D, ILE317A, ILE317D, LEU184A, LEU184D, LEU195A, LEU195D, LEU306A, LEU306D, LYS129A, LYS129D, LYS147A, LYS147D, LYS153A, LYS153D, LYS566A, LYS566D, PHE185A, PHE185D, PHE319A, PHE319D, PRO145A, PRO145D, PRO178A, PRO178D, PRO180A, PRO180D, PRO301A, PRO301D, PRO320A, PRO320D, PRO563A, PRO563D, SER182A, SER182D, SER190A, SER190D, SER194A, SER194D, SER2A, SER2D, SER311A, SER311D, SER321A, SER321D, THR154A, THR154D, TYR3A, TYR3D, TYR8A, TYR8D, VAL312A, VAL312D, VAL313A, VAL313D, VAL314A, VAL314D, VAL322A, VAL322D, VAL564A, VAL564D
• B-C: ALA107B, ALA107C, ALA108B, ALA108C, ALA144B, ALA144C, ALA146B, ALA146C, ALA176B, ALA176C, ALA177B, ALA177C, ALA181B, ALA181C, ALA183B, ALA183C, ALA189B, ALA189C, ALA193B, ALA193C, ALA197B, ALA197C, ALA198B, ALA198C, ARG12B, ARG12C, ARG157B, ARG157C, ARG310B, ARG310C, ARG318B, ARG318C, ASN102B, ASN102C, ASN103B, ASN103C, ASN104B, ASN104C, ASN130B, ASN130C, ASN186B, ASN186C, ASN196B, ASN196C, ASN315B, ASN315C, ASN565B, ASN565C, ASP105B, ASP105C, ASP149B, ASP149C, ASP187B, ASP187C, ASP191B, ASP191C, CYS175B, CYS175C, GLN15B, GLN15C, GLU126B, GLU126C, GLU142B, GLU142C, GLU143B, GLU143C, GLU158B, GLU158C, GLU188B, GLU188C, GLU192B, GLU192C, GLU201B, GLU201C, GLU308B, GLU308C, GLY109B, GLY109C, GLY179B, GLY179C, GLY316B, GLY316C, HIS106B, HIS106C, HIS110B, HIS110C, HIS150B, HIS150C, HIS323B, HIS323C, ILE148B, ILE148C, ILE152B, ILE317B, ILE317C, LEU184B, LEU184C, LEU195B, LEU195C, LEU306B, LEU306C, LYS129B, LYS129C, LYS147B, LYS147C, LYS153B, LYS153C, LYS566B, LYS566C, PHE185B, PHE185C, PHE319B, PHE319C, PRO145B, PRO145C, PRO178B, PRO178C, PRO180B, PRO180C, PRO301B, PRO301C, PRO320B, PRO320C, PRO563B, PRO563C, SER182B, SER182C, SER190B, SER190C, SER194B, SER194C, SER2B, SER2C, SER311B, SER311C, SER321B, SER321C, THR154B, THR154C, TYR3B, TYR3C, TYR8B, TYR8C, VAL312B, VAL312C, VAL313B, VAL313C, VAL314B, VAL314C, VAL322B, VAL322C, VAL564B, VAL564C
• B-D: ALA107B, ALA107D, ALA108B, ALA108D, ALA135D, ALA137B, ALA137D, ALA167B, ALA167D, ALA558B, ARG561B, ARG561D, ASN102B, ASN102D, ASN103B, ASN103D, ASN104B, ASN104D, ASN565B, ASN565D, ASP105B, ASP105D, ASP120B, ASP120D, GLU126B, GLU126D, GLU136B, GLU136D, GLU142B, GLU142D, GLU143B, GLU143D, GLY109B, GLY109D, GLY294B, HIS106B, HIS106D, HIS110B, HIS110D, HIS122B, HIS122D, HIS150D, ILE138B, ILE138D, ILE170B, ILE170D, ILE298B, LEU125B, LEU125D, LYS118B, LYS118D, LYS129B, LYS129D, LYS147B, LYS147D, LYS562B, LYS562D, LYS566B, LYS566D, PRO101B, PRO101D, PRO141B, PRO141D, PRO563D, THR119B, THR119D, THR140B, THR140D, THR292B, THR296B, TRP295B, TRP295D, TYR121B, TYR121D, TYR123B, TYR123D, TYR139B, TYR139D, VAL111B, VAL111D, VAL564B, VAL564D
• C-D: ALA100C, ALA100D, ALA107D, ALA108C, ALA108D, ALA115C, ALA115D, ALA128C, ALA128D, ALA133D, ALA167C, ALA167D, ALA171C, ALA171D, ALA23C, ALA23D, ALA25C, ALA25D, ALA447C, ALA447D, ALA451C, ALA451D, ALA490C, ALA490D, ALA506C, ALA506D, ALA556C, ALA556D, ALA557C, ALA557D, ALA558C, ALA558D, ALA77C, ALA77D, ALA80C, ALA80D, ALA83C, ALA83D, ALA87C, ALA87D, ALA89C, ALA89D, ARG455C, ARG455D, ARG541C, ARG541D, ARG561C, ARG561D, ASN102C, ASN102D, ASN103C, ASN103D, ASN104C, ASN104D, ASN130C, ASN130D, ASN169C, ASN169D, ASN288C, ASN288D, ASN29C, ASN29D, ASN35C, ASN35D, ASN466C, ASN466D, ASN467C, ASN467D, ASN482C, ASN482D, ASN483C, ASN483D, ASN486C, ASN486D, ASN497C, ASN497D, ASN499C, ASN499D, ASN49C, ASN49D, ASN52C, ASN52D, ASN559C, ASN559D, ASN565C, ASN565D, ASN91C, ASN91D, ASP105C, ASP105D, ASP27C, ASP27D, ASP289C, ASP289D, ASP34C, ASP34D, ASP440C, ASP440D, ASP473C, ASP473D, ASP478C, ASP478D, ASP488C, ASP488D, ASP503C, ASP503D, ASP82C, ASP82D, CYS168C, CYS168D, CYS47C, CYS47D, CYS48C, CYS48D, CYS537C, CYS537D, GLN124C, GLN124D, GLN411C, GLN411D, GLN444C, GLN444D, GLN448C, GLN448D, GLN44C, GLN44D, GLN452C, GLN452D, GLU126C, GLU126D, GLU142C, GLU142D, GLU409C, GLU409D, GLU449C, GLU449D, GLU494C, GLU494D, GLU50C, GLU50D, GLU536C, GLU536D, GLU90C, GLU90D, GLY109C, GLY109D, GLY117C, GLY117D, GLY26C, GLY26D, GLY413C, GLY413D, GLY416C, GLY416D, GLY441C, GLY441D, GLY469C, GLY469D, GLY479C, GLY479D, GLY491C, GLY491D, GLY498C, GLY498D, GLY500C, GLY500D, GLY501C, GLY501D, GLY505C, GLY505D, GLY507C, GLY507D, GLY540C, GLY540D, GLY76C, GLY76D, GLY85C, GLY85D, GLY86C, GLY86D, HIS106C, HIS106D, HIS110C, HIS110D, HIS113C, HIS113D, HIS114C, HIS114D, HIS122C, HIS122D, HIS21C, HIS21D, HIS414C, HIS414D, HIS477C, HIS477D, ILE131C, ILE131D, ILE170C, ILE170D, ILE298C, ILE298D, ILE415C, ILE415D, ILE465C, ILE465D, ILE472C, ILE472D, ILE476C, ILE476D, ILE484C, ILE484D, ILE539C, ILE539D, ILE84C, ILE84D, LEU112C, LEU112D, LEU116C, LEU116D, LEU125C, LEU125D, LEU30C, LEU30D, LEU32C, LEU32D, LEU33C, LEU33D, LEU36C, LEU36D, LEU37C, LEU37D, LEU445C, LEU445D, LEU456C, LEU456D, LEU464C, LEU464D, LEU492C, LEU492D, LEU51C, LEU51D, LEU78C, LEU78D, LYS118C, LYS118D, LYS129C, LYS129D, LYS160C, LYS160D, LYS219C, LYS219D, LYS457C, LYS457D, LYS485C, LYS485D, LYS511C, LYS511D, LYS513C, LYS513D, LYS562C, LYS562D, LYS566C, MET127C, MET127D, MET173C, MET173D, MET410C, MET410D, MET453C, MET453D, MET475C, MET493C, MET493D, PHE287C, PHE287D, PHE443C, PHE443D, PHE496C, PHE496D, PHE538C, PHE538D, PHE55C, PHE55D, PHE81C, PHE81D, PRO101C, PRO101D, PRO141C, PRO141D, PRO161C, PRO161D, PRO174D, PRO285C, PRO285D, PRO480C, PRO480D, PRO563C, PRO563D, SER172C, SER172D, SER291C, SER291D, SER442C, SER442D, SER504C, SER504D, SER560C, SER560D, SER74C, SER74D, SER79C, SER79D, THR119C, THR119D, THR132C, THR132D, THR140C, THR140D, THR292C, THR292D, THR388C, THR388D, THR446C, THR446D, THR72C, THR72D, TRP295C, TRP295D, TRP392C, TRP392D, TRP412C, TRP412D, TRP417C, TRP417D, TRP487C, TRP487D, TRP551C, TRP551D, TYR121C, TYR121D, TYR123C, TYR123D, TYR139C, TYR139D, TYR28C, TYR28D, TYR290C, TYR290D, TYR468C, TYR468D, TYR46C, TYR46D, TYR470C, TYR470D, TYR481C, TYR481D, TYR489C, TYR489D, TYR502C, TYR502D, TYR73C, TYR73D, TYR88C, TYR88D, VAL111C, VAL111D, VAL24C, VAL24D, VAL286C, VAL286D, VAL31C, VAL31D, VAL450C, VAL450D, VAL454C, VAL454D, VAL45C, VAL474C, VAL474D, VAL495C, VAL495D, VAL555C, VAL555D, VAL564C, VAL564D, VAL75C, VAL75D