2YII

manipulating the regioselectivity of phenylalanine aminomutase: new insights into the reaction mechanism of mio-dependent enzymes from structure-guided directed evolution

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 333
  • Norm. En. per Res.: -4.8769
• 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	-202.5554	-45.3254	-1325.85	-1573.7308	339	49	33	48783	11	94	99
A-C	-242.916	-332.0968	-1049.01	-1624.0229	333	49	38	42510	26	107	85
A-D	-38.9004	-51.6791	-271.781	-362.3606	127	12	8	10644	9	31	35
B-C	-41.8887	-48.4925	-290.937	-381.3182	127	9	7	11281	9	37	41
B-D	-230.2326	-315.9023	-1049.54	-1595.6748	334	45	40	42561	26	106	81
C-D	-206.2777	-57.596	-1309.1	-1572.9737	340	50	33	48535	15	96	97

Interface residues

• A-B: ALA272A, ALA272B, ALA323A, ALA323B, ALA332A, ALA332B, ALA341A, ALA341B, ALA352A, ALA352B, ALA361A, ALA361B, ALA365A, ALA365B, ALA369A, ALA369B, ALA375A, ALA375B, ALA386A, ALA386B, ALA388A, ALA388B, ALA396A, ALA396B, ALA444A, ALA444B, ALA454A, ALA454B, ALA465A, ALA465B, ALA77A, ALA77B, ALA88A, ALA88B, ARG268A, ARG268B, ARG321A, ARG321B, ARG325A, ARG325B, ARG339B, ARG364A, ARG364B, ARG384A, ARG384B, ARG92A, ARG92B, ARG93A, ARG93B, ASN231A, ASN231B, ASN350A, ASN350B, ASN353A, ASN353B, ASN355A, ASN355B, ASN362A, ASN362B, ASN370A, ASN370B, ASN445A, ASN445B, ASN458A, ASN458B, ASN462A, ASN462B, ASP312A, ASP312B, ASP320A, ASP320B, ASP340A, ASP340B, ASP354A, ASP354B, ASP359A, ASP359B, ASP381A, ASP381B, ASP460A, ASP460B, ASP78A, ASP78B, CYS144A, CYS144B, CYS89A, CYS89B, GLN285A, GLN285B, GLN319A, GLN319B, GLN329A, GLN329B, GLN336A, GLN336B, GLN372A, GLN372B, GLN397A, GLN397B, GLN441A, GLN441B, GLN456A, GLN456B, GLN459A, GLN459B, GLU269A, GLU269B, GLU270A, GLU270B, GLU346A, GLU346B, GLU348A, GLU348B, GLU400A, GLU400B, GLU455A, GLU455B, GLY143A, GLY143B, GLY232A, GLY232B, GLY284A, GLY284B, GLY368A, GLY368B, GLY373A, GLY373B, GLY377A, GLY377B, GLY389A, GLY389B, GLY391A, GLY391B, GLY76A, GLY76B, GLY81A, GLY81B, GLY85A, GLY85B, GLY87A, GLY87B, HIS273A, HIS273B, HIS277A, HIS277B, HIS282A, HIS282B, HIS360A, HIS360B, HIS367A, HIS367B, HIS450A, HIS450B, HIS452A, HIS452B, HIS457A, HIS457B, ILE276A, ILE276B, ILE286A, ILE286B, ILE338A, ILE338B, ILE357A, ILE357B, ILE358A, ILE358B, ILE385A, ILE385B, ILE403A, ILE403B, ILE461A, ILE461B, ILE79A, ILE79B, LEU179A, LEU179B, LEU227A, LEU227B, LEU275A, LEU275B, LEU314A, LEU314B, LEU324A, LEU324B, LEU331A, LEU331B, LEU334A, LEU334B, LEU366A, LEU366B, LEU390A, LEU390B, LEU393A, LEU393B, LEU394A, LEU394B, LEU440A, LEU440B, LEU443A, LEU443B, LEU464A, LEU464B, LYS278A, LYS278B, LYS280A, LYS280B, LYS313A, LYS313B, LYS315A, LYS315B, LYS316A, LYS316B, LYS318A, LYS318B, LYS392A, LYS392B, MET380A, MET380B, PHE261A, PHE261B, PHE271A, PHE271B, PHE371A, PHE371B, PHE378A, PHE378B, PHE395A, PHE395B, PHE86A, PHE86B, PRO274A, PRO274B, PRO281A, PRO281B, PRO283A, PRO283B, PRO317A, PRO317B, PRO328A, PRO328B, PRO333A, PRO333B, PRO356A, PRO356B, PRO446A, PRO446B, SER139A, SER139B, SER174A, SER174B, SER326A, SER326B, SER327A, SER327B, SER351A, SER351B, SER374A, SER374B, SER437A, SER437B, SER438A, SER438B, SER453A, SER453B, SER463A, SER463B, SER468A, SER468B, SER90A, SER90B, SER91A, SER91B, THR233A, THR233B, THR237A, THR237B, THR337A, THR337B, THR343A, THR343B, THR344A, THR344B, THR347A, THR347B, THR399A, THR399B, THR448A, THR448B, THR449A, THR449B, THR83A, THR83B, THR84A, THR84B, THR94A, THR94B, TRP330A, TRP330B, TYR142A, TYR142B, TYR309A, TYR309B, TYR322A, TYR322B, TYR379A, TYR379B, TYR382A, TYR382B, TYR405A, TYR405B, TYR406A, TYR406B, TYR442A, TYR442B, TYR80A, TYR80B, VAL173A, VAL173B, VAL279A, VAL279B, VAL335A, VAL335B, VAL345A, VAL345B, VAL349A, VAL349B, VAL376A, VAL376B, VAL383A, VAL383B, VAL387A, VAL387B, VAL447A, VAL447B, VAL451A, VAL451B, VAL82A, VAL82B
• A-C: ALA110A, ALA110C, ALA388A, ALA388C, ALA396A, ALA396C, ALA432A, ALA432C, ALA434A, ALA434C, ALA435A, ALA435C, ALA444A, ALA444C, ALA454A, ALA454C, ALA475A, ALA475C, ALA484A, ALA484C, ALA643A, ALA643C, ALA661A, ALA661C, ALA88A, ALA88C, ARG106A, ARG106C, ARG170A, ARG170C, ARG321A, ARG321C, ARG384A, ARG384C, ARG470A, ARG470C, ARG644A, ARG644C, ARG645A, ARG645C, ARG92A, ARG92C, ARG93A, ARG93C, ARG96A, ARG96C, ASN413A, ASN413C, ASN445A, ASN445C, ASN458A, ASN458C, ASN462A, ASN462C, ASN95A, ASN95C, ASP122A, ASP122C, ASP178A, ASP178C, ASP381A, ASP381C, ASP419A, ASP419C, ASP423A, ASP423C, ASP430A, ASP430C, ASP477A, ASP477C, ASP652A, ASP652C, ASP658A, ASP658C, CYS107A, CYS107C, CYS89A, CYS89C, GLN101A, GLN101C, GLN441A, GLN441C, GLN456A, GLN456C, GLN459A, GLN459C, GLN647A, GLN647C, GLN650A, GLN650C, GLN654A, GLN654C, GLU102A, GLU102C, GLU400A, GLU400C, GLU404A, GLU404C, GLU439A, GLU439C, GLU455A, GLU455C, GLU473A, GLU473C, GLU474A, GLU474C, GLU542A, GLU542C, GLU646A, GLU646C, GLU651A, GLU651C, GLU99A, GLU99C, GLY111A, GLY111C, GLY171A, GLY171C, GLY187A, GLY187C, GLY391A, GLY391C, GLY412A, GLY412C, GLY425A, GLY425C, GLY428A, GLY428C, GLY81A, GLY81C, GLY85A, GLY85C, GLY87A, GLY87C, HIS450A, HIS450C, HIS452A, HIS452C, HIS457A, HIS457C, ILE105A, ILE105C, ILE180A, ILE180C, ILE196A, ILE196C, ILE403A, ILE403C, ILE431A, ILE431C, ILE467A, ILE467C, ILE478A, ILE478C, LEU100A, LEU100C, LEU104A, LEU104C, LEU108A, LEU108C, LEU109A, LEU109C, LEU169A, LEU169C, LEU179A, LEU179C, LEU401A, LEU401C, LEU414A, LEU414C, LEU420A, LEU420C, LEU426A, LEU426C, LEU429A, LEU429C, LEU440A, LEU440C, LEU443A, LEU443C, LEU464A, LEU464C, LEU466A, LEU466C, LEU476A, LEU476C, LEU479A, LEU479C, LEU481A, LEU481C, LEU541C, LEU549A, LEU549C, LEU97A, LEU97C, LYS115A, LYS166A, LYS166C, LYS192A, LYS192C, LYS392A, LYS392C, LYS427A, LYS427C, LYS471A, LYS471C, LYS480A, LYS480C, LYS655A, LYS655C, MET402A, MET402C, MET433A, MET433C, MET482A, MET482C, MET641A, MET641C, PHE113A, PHE113C, PHE395A, PHE395C, PHE398A, PHE398C, PHE657A, PHE657C, PHE86A, PHE86C, PRO125C, PRO168A, PRO168C, PRO181A, PRO181C, PRO193A, PRO193C, PRO411A, PRO411C, PRO418A, PRO418C, PRO446A, PRO446C, PRO649A, PRO649C, SER103A, SER103C, SER172A, SER172C, SER174A, SER174C, SER194A, SER194C, SER415A, SER415C, SER421A, SER421C, SER437A, SER437C, SER438A, SER438C, SER453A, SER453C, SER468A, SER468C, SER485A, SER485C, SER543A, SER543C, SER642A, SER642C, SER90A, SER90C, SER91A, SER91C, SER98A, SER98C, THR114A, THR114C, THR399A, THR399C, THR448A, THR448C, THR449A, THR449C, THR472A, THR472C, THR488C, THR539A, THR539C, THR648A, THR648C, THR83A, THR83C, THR84A, THR84C, THR94A, THR94C, TYR184A, TYR184C, TYR405A, TYR405C, TYR406A, TYR406C, TYR424A, TYR424C, TYR436A, TYR436C, TYR442A, TYR442C, TYR538A, TYR538C, TYR540A, TYR540C, TYR80A, VAL112A, VAL112C, VAL121A, VAL121C, VAL167A, VAL167C, VAL173A, VAL173C, VAL195A, VAL195C, VAL422A, VAL422C, VAL447A, VAL447C, VAL451A, VAL451C, VAL653A, VAL653C, VAL656A, VAL656C
• A-D: ALA454D, ALA565A, ALA565D, ALA582A, ALA582D, ARG321A, ARG321D, ARG527A, ARG527D, ARG580A, ARG580D, ASN445A, ASN445D, ASP312A, ASP312D, ASP460A, ASP460D, ASP546A, ASP546D, ASP561A, ASP561D, ASP575A, ASP575D, ASP579A, ASP579D, CYS559A, CYS559D, GLN456A, GLN456D, GLN557A, GLN557D, GLU404A, GLU404D, GLU542A, GLU542D, GLU573D, GLU583A, GLU583D, GLU585A, GLU585D, GLY554A, GLY554D, HIS450A, HIS450D, HIS452A, HIS452D, HIS457A, HIS457D, HIS567A, HIS567D, ILE403A, ILE403D, ILE431A, ILE431D, ILE563A, ILE563D, LEU549A, LEU549D, LEU551D, LEU552A, LEU552D, LEU553A, LEU553D, LEU555A, LEU555D, LEU564A, LEU564D, LEU566A, LEU566D, LEU577A, LEU577D, LEU581A, LEU581D, LYS315A, LYS315D, LYS427D, LYS556A, LYS556D, LYS568A, LYS586A, LYS586D, PHE560A, PHE560D, PHE584A, PHE584D, PRO317A, PRO317D, PRO446A, PRO446D, PRO547A, PRO547D, PRO550A, PRO550D, SER453A, SER453D, SER543A, SER558A, SER558D, THR399D, THR448A, THR448D, THR449A, THR449D, THR539A, THR548A, THR548D, THR562A, THR562D, THR574D, THR576A, THR576D, TYR322A, TYR322D, TYR405A, TYR405D, TYR406A, TYR406D, TYR442A, TYR442D, TYR530A, TYR530D, VAL447A, VAL447D, VAL451A, VAL451D, VAL578A, VAL578D
• B-C: ALA454B, ALA565B, ALA565C, ALA582B, ALA582C, ARG321B, ARG321C, ARG527B, ARG527C, ARG580B, ARG580C, ASN445B, ASN445C, ASP312B, ASP312C, ASP460B, ASP460C, ASP546B, ASP546C, ASP561B, ASP561C, ASP575B, ASP575C, ASP579B, ASP579C, CYS559B, CYS559C, GLN456B, GLN456C, GLN557B, GLN557C, GLU404B, GLU404C, GLU542B, GLU542C, GLU573B, GLU573C, GLU583B, GLU583C, GLU585B, GLU585C, GLY554B, GLY554C, HIS450B, HIS450C, HIS452B, HIS452C, HIS457B, HIS457C, HIS567B, HIS567C, ILE403B, ILE403C, ILE563B, ILE563C, ILE572B, LEU528B, LEU528C, LEU549B, LEU549C, LEU552B, LEU552C, LEU553B, LEU553C, LEU555B, LEU555C, LEU564B, LEU564C, LEU566B, LEU566C, LEU577B, LEU577C, LEU581B, LEU581C, LYS315B, LYS315C, LYS427B, LYS427C, LYS556B, LYS556C, LYS568C, LYS586B, LYS586C, PHE560B, PHE560C, PHE584B, PHE584C, PRO317B, PRO317C, PRO446B, PRO446C, PRO547B, PRO547C, PRO550B, PRO550C, SER407B, SER453B, SER453C, SER558B, SER558C, THR399C, THR448B, THR448C, THR449B, THR449C, THR539C, THR548B, THR548C, THR562B, THR562C, THR574B, THR574C, THR576B, THR576C, TYR405B, TYR405C, TYR406B, TYR406C, TYR442B, TYR442C, TYR530C, VAL447B, VAL447C, VAL451B, VAL451C, VAL578B, VAL578C
• B-D: ALA110B, ALA110D, ALA388B, ALA388D, ALA396B, ALA396D, ALA432B, ALA432D, ALA434B, ALA434D, ALA435B, ALA435D, ALA444B, ALA444D, ALA454B, ALA454D, ALA475B, ALA475D, ALA484B, ALA484D, ALA643B, ALA643D, ALA661B, ALA661D, ALA88B, ALA88D, ARG106B, ARG106D, ARG170B, ARG170D, ARG321B, ARG321D, ARG384B, ARG384D, ARG470B, ARG470D, ARG644B, ARG644D, ARG645B, ARG645D, ARG92B, ARG92D, ARG93B, ARG93D, ARG96B, ARG96D, ASN413B, ASN413D, ASN445B, ASN445D, ASN458B, ASN458D, ASN462B, ASN462D, ASN95B, ASN95D, ASP122B, ASP122D, ASP178B, ASP178D, ASP381B, ASP381D, ASP419B, ASP419D, ASP423B, ASP423D, ASP430B, ASP430D, ASP477B, ASP477D, ASP652B, ASP652D, ASP658B, ASP658D, CYS107B, CYS107D, CYS89B, CYS89D, GLN101B, GLN101D, GLN441B, GLN441D, GLN456B, GLN456D, GLN459B, GLN459D, GLN647B, GLN647D, GLN650B, GLN650D, GLN654B, GLN654D, GLU102B, GLU102D, GLU123B, GLU400B, GLU400D, GLU404B, GLU404D, GLU439B, GLU439D, GLU455B, GLU455D, GLU473B, GLU473D, GLU474B, GLU474D, GLU542B, GLU542D, GLU646B, GLU646D, GLU651B, GLU651D, GLU99B, GLU99D, GLY111B, GLY111D, GLY171B, GLY171D, GLY187B, GLY187D, GLY391B, GLY391D, GLY412B, GLY412D, GLY417B, GLY417D, GLY425B, GLY425D, GLY428B, GLY428D, GLY81B, GLY81D, GLY85B, GLY85D, GLY87B, GLY87D, HIS450B, HIS450D, HIS452B, HIS452D, HIS457B, HIS457D, ILE105B, ILE105D, ILE180B, ILE180D, ILE196B, ILE196D, ILE403B, ILE403D, ILE431B, ILE431D, ILE467B, ILE467D, ILE478B, ILE478D, LEU100B, LEU100D, LEU104B, LEU104D, LEU108B, LEU108D, LEU109B, LEU109D, LEU169B, LEU169D, LEU179B, LEU179D, LEU401B, LEU401D, LEU414B, LEU414D, LEU420B, LEU420D, LEU426B, LEU426D, LEU429B, LEU429D, LEU440B, LEU440D, LEU443B, LEU443D, LEU464B, LEU464D, LEU466B, LEU466D, LEU479B, LEU479D, LEU481B, LEU481D, LEU541D, LEU549B, LEU549D, LEU97B, LEU97D, LYS115D, LYS166B, LYS166D, LYS192B, LYS192D, LYS392B, LYS392D, LYS427B, LYS427D, LYS471B, LYS471D, LYS480B, LYS480D, LYS655B, LYS655D, MET402B, MET402D, MET433B, MET433D, MET482B, MET482D, MET641B, MET641D, PHE113B, PHE113D, PHE395B, PHE395D, PHE398B, PHE398D, PHE657B, PHE657D, PHE86B, PHE86D, PRO125B, PRO168B, PRO168D, PRO181B, PRO181D, PRO193B, PRO193D, PRO411B, PRO411D, PRO418B, PRO418D, PRO446B, PRO446D, PRO649B, PRO649D, SER103B, SER103D, SER172B, SER172D, SER174B, SER174D, SER194B, SER194D, SER415B, SER415D, SER421B, SER421D, SER437B, SER437D, SER438B, SER438D, SER453B, SER453D, SER468B, SER468D, SER485B, SER485D, SER543B, SER543D, SER642B, SER642D, SER90B, SER90D, SER91B, SER91D, SER98B, SER98D, THR114B, THR114D, THR399B, THR399D, THR448B, THR448D, THR449B, THR449D, THR472B, THR472D, THR539B, THR539D, THR648B, THR648D, THR83B, THR83D, THR84B, THR84D, THR94B, THR94D, TYR184B, TYR184D, TYR405B, TYR405D, TYR406B, TYR406D, TYR424B, TYR424D, TYR436B, TYR436D, TYR442B, TYR442D, TYR538B, TYR538D, TYR540B, TYR540D, TYR80B, TYR80D, VAL112B, VAL112D, VAL121B, VAL121D, VAL167B, VAL167D, VAL173B, VAL173D, VAL195B, VAL195D, VAL422B, VAL422D, VAL447B, VAL447D, VAL451B, VAL451D, VAL653B, VAL653D, VAL656B, VAL656D
• C-D: ALA272C, ALA272D, ALA323C, ALA323D, ALA332C, ALA332D, ALA341C, ALA341D, ALA352C, ALA352D, ALA361C, ALA361D, ALA365C, ALA365D, ALA369C, ALA369D, ALA375C, ALA375D, ALA386C, ALA386D, ALA388C, ALA388D, ALA396C, ALA396D, ALA444C, ALA444D, ALA454C, ALA454D, ALA465C, ALA465D, ALA77C, ALA77D, ALA88C, ALA88D, ARG268C, ARG268D, ARG306C, ARG306D, ARG321C, ARG321D, ARG325C, ARG325D, ARG339C, ARG364C, ARG364D, ARG384C, ARG384D, ARG92C, ARG92D, ARG93C, ARG93D, ASN231C, ASN231D, ASN350C, ASN350D, ASN353C, ASN353D, ASN355C, ASN355D, ASN362C, ASN362D, ASN370C, ASN370D, ASN445C, ASN445D, ASN458C, ASN458D, ASN462C, ASN462D, ASP312C, ASP312D, ASP320C, ASP320D, ASP340C, ASP340D, ASP354C, ASP354D, ASP359C, ASP359D, ASP381C, ASP381D, ASP460C, ASP460D, ASP78C, ASP78D, CYS144C, CYS144D, CYS258C, CYS89C, CYS89D, GLN285C, GLN285D, GLN319C, GLN319D, GLN329C, GLN329D, GLN336C, GLN336D, GLN372C, GLN372D, GLN397C, GLN397D, GLN441C, GLN441D, GLN456C, GLN456D, GLN459C, GLN459D, GLU269C, GLU269D, GLU270C, GLU270D, GLU346C, GLU346D, GLU348C, GLU348D, GLU400C, GLU400D, GLU455C, GLU455D, GLY143C, GLY143D, GLY232C, GLY232D, GLY284C, GLY284D, GLY368C, GLY368D, GLY373C, GLY373D, GLY377C, GLY377D, GLY389C, GLY389D, GLY391C, GLY391D, GLY76C, GLY76D, GLY81C, GLY81D, GLY85C, GLY85D, GLY87C, GLY87D, HIS273C, HIS273D, HIS277C, HIS277D, HIS282C, HIS282D, HIS360C, HIS360D, HIS367C, HIS367D, HIS450C, HIS450D, HIS452C, HIS452D, HIS457C, HIS457D, ILE276C, ILE276D, ILE286C, ILE286D, ILE338C, ILE338D, ILE357C, ILE357D, ILE358C, ILE358D, ILE385C, ILE385D, ILE403C, ILE403D, ILE461C, ILE461D, ILE79C, ILE79D, LEU179C, LEU179D, LEU227C, LEU227D, LEU275C, LEU275D, LEU314C, LEU314D, LEU324C, LEU324D, LEU331C, LEU331D, LEU334C, LEU334D, LEU366C, LEU366D, LEU390C, LEU390D, LEU393C, LEU393D, LEU394C, LEU394D, LEU440C, LEU440D, LEU443C, LEU443D, LEU464C, LEU464D, LYS278C, LYS278D, LYS280C, LYS280D, LYS313C, LYS313D, LYS315C, LYS315D, LYS316C, LYS316D, LYS318C, LYS318D, LYS392C, LYS392D, MET380C, MET380D, PHE261C, PHE261D, PHE271C, PHE271D, PHE371C, PHE371D, PHE378C, PHE378D, PHE395C, PHE395D, PHE86C, PHE86D, PRO274C, PRO274D, PRO281C, PRO281D, PRO283C, PRO283D, PRO317C, PRO317D, PRO328C, PRO328D, PRO333C, PRO333D, PRO356C, PRO356D, PRO446C, PRO446D, SER139C, SER139D, SER174C, SER174D, SER326C, SER326D, SER327C, SER327D, SER351C, SER351D, SER374C, SER374D, SER437C, SER437D, SER438C, SER438D, SER453C, SER453D, SER463C, SER463D, SER90C, SER90D, SER91C, SER91D, THR233C, THR233D, THR237C, THR237D, THR337C, THR337D, THR343C, THR343D, THR344C, THR344D, THR347C, THR347D, THR399C, THR399D, THR448C, THR448D, THR449C, THR449D, THR83C, THR83D, THR84C, THR84D, THR94C, THR94D, TRP330C, TRP330D, TYR142C, TYR142D, TYR309C, TYR309D, TYR322C, TYR322D, TYR379C, TYR379D, TYR382C, TYR382D, TYR405C, TYR405D, TYR406C, TYR406D, TYR442C, TYR442D, TYR80C, TYR80D, VAL173C, VAL173D, VAL279C, VAL279D, VAL335C, VAL335D, VAL345C, VAL345D, VAL349C, VAL349D, VAL376C, VAL376D, VAL383C, VAL383D, VAL387C, VAL387D, VAL447C, VAL447D, VAL451C, VAL451D, VAL82C, VAL82D