3XIN

protein engineering of xylose (glucose) isomerase from actinoplanes missouriensis. 1. crystallography and site- directed mutagenesis of metal binding sites

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 349
  • Norm. En. per Res.: -6.026
• 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	-64.0247	46.721	-412.084	-429.3877	146	26	4	16348	10	80	84
A-C	-312.5671	-312.7523	-1477.75	-2103.0694	349	42	44	54247	23	121	102
A-D	-108.8021	-81.9875	-407.179	-597.9686	162	11	14	17194	4	49	41
B-C	-84.441	-70.3369	-420.742	-575.5199	162	11	14	17210	3	48	41
B-D	-282.2283	-308.7666	-1478.24	-2069.2349	349	52	44	54209	23	120	100
C-D	-63.6261	39.8391	-412.544	-436.331	144	26	4	16264	10	79	83

Interface residues

• A-B: ALA143A, ALA143B, ALA148A, ALA148B, ALA22A, ALA22B, ALA25A, ALA25B, ALA29A, ALA29B, ARG140A, ARG140B, ARG188A, ARG188B, ARG23A, ARG23B, ARG297A, ARG297B, ARG31A, ARG31B, ASN107A, ASN107B, ASN185A, ASN185B, ASN225A, ASN225B, ASN92A, ASN92B, ASP101A, ASP101B, ASP146A, ASP146B, ASP190A, ASP190B, ASP24A, ASP24B, ASP255A, ASP255B, ASP257A, ASP257B, ASP28A, ASP28B, ASP292A, ASP292B, ASP300A, ASP300B, GLN21A, GLN21B, GLN249A, GLN249B, GLN256A, GLN256B, GLU144A, GLU144B, GLU186A, GLU186B, GLU217A, GLU299A, GLU299B, GLY102A, GLY102B, GLY139A, GLY139B, GLY142A, GLY142B, GLY189A, GLY189B, GLY248A, GLY251A, GLY251B, GLY263A, GLY263B, GLY27A, GLY27B, HIS220A, HIS220B, HIS250A, HIS250B, HIS262A, HIS262B, HIS54A, HIS54B, HIS96A, HIS96B, ILE191A, ILE191B, LEU258A, LEU258B, LYS100A, LYS100B, LYS149A, LYS149B, LYS183A, LYS183B, LYS253A, LYS253B, LYS294A, LYS294B, MET223A, MET223B, PHE254A, PHE254B, PHE26A, PHE26B, PHE61A, PHE61B, PHE94A, PHE94B, PHE99A, PHE99B, PRO184A, PRO184B, PRO187A, PRO187B, PRO252A, PRO252B, PRO295A, PRO295B, PRO97A, PRO97B, SER224A, SER224B, SER296A, SER296B, SER307A, SER307B, THR298A, THR298B, THR30A, THR30B, THR95A, THR95B, TRP137A, TRP137B, TRP16A, TRP16B, TRP20A, TRP20B, TYR145A, TYR145B, TYR293A, TYR293B, VAL259A, VAL259B, VAL98A, VAL98B
• A-C: ALA115A, ALA115C, ALA143A, ALA143C, ALA148A, ALA148C, ALA153A, ALA153C, ALA154A, ALA154C, ALA161A, ALA161C, ALA166A, ALA166C, ALA196A, ALA196C, ALA199A, ALA199C, ALA201A, ALA201C, ALA233A, ALA233C, ALA235A, ALA235C, ALA268A, ALA268C, ALA336A, ALA337A, ALA337C, ALA341A, ALA341C, ALA355A, ALA355C, ALA359A, ALA359C, ALA363A, ALA363C, ALA369A, ALA369C, ALA371A, ALA371C, ALA374A, ALA374C, ALA386A, ALA386C, ARG109A, ARG109C, ARG112A, ARG112C, ARG113A, ARG113C, ARG117A, ARG117C, ARG121A, ARG121C, ARG157A, ARG157C, ARG159A, ARG159C, ARG172A, ARG172C, ARG188A, ARG188C, ARG208C, ARG326A, ARG326C, ARG361A, ARG361C, ARG68A, ARG68C, ASN107A, ASN107C, ASN163A, ASN163C, ASN185A, ASN185C, ASN225A, ASN225C, ASN227A, ASN227C, ASN267A, ASN267C, ASN349A, ASN349C, ASN383A, ASN383C, ASP101A, ASP101C, ASP108A, ASP108C, ASP124A, ASP124C, ASP146A, ASP146C, ASP150A, ASP150C, ASP156A, ASP156C, ASP171A, ASP171C, ASP190A, ASP190C, ASP264C, ASP273A, ASP273C, ASP360A, ASP360C, ASP366A, ASP366C, ASP368A, ASP368C, ASP370A, ASP370C, ASP55A, ASP55C, GLN122A, GLN122C, GLN167A, GLN167C, GLN204A, GLN204C, GLN230A, GLN230C, GLN234A, GLN234C, GLN384A, GLN384C, GLU141A, GLU141C, GLU144A, GLU144C, GLU160A, GLU160C, GLU170A, GLU170C, GLU205A, GLU205C, GLU221A, GLU221C, GLU342A, GLU342C, GLU352A, GLU352C, GLU356A, GLU356C, GLU365A, GLU365C, GLY102A, GLY102C, GLY103A, GLY103C, GLY142A, GLY142C, GLY189A, GLY189C, GLY197A, GLY197C, GLY231A, GLY231C, GLY353A, GLY353C, GLY373A, GLY373C, GLY376A, GLY376C, GLY378A, GLY378C, GLY62A, GLY62C, HIS198A, HIS198C, HIS220C, HIS238A, HIS238C, HIS96A, HIS96C, ILE116A, ILE116C, ILE191A, ILE191C, ILE200A, ILE200C, ILE214A, ILE232A, ILE232C, ILE387A, ILE387C, LEU120A, LEU120C, LEU155A, LEU155C, LEU162A, LEU162C, LEU164A, LEU164C, LEU165A, LEU165C, LEU192A, LEU192C, LEU193A, LEU193C, LEU206A, LEU206C, LEU226A, LEU226C, LEU236A, LEU236C, LEU266A, LEU266C, LEU271A, LEU271C, LEU274A, LEU274C, LEU335A, LEU335C, LEU343A, LEU343C, LEU348A, LEU348C, LEU357A, LEU357C, LEU358A, LEU358C, LEU382A, LEU382C, LEU385A, LEU385C, LEU93A, LEU93C, LYS100A, LYS100C, LYS118A, LYS118C, LYS149A, LYS149C, LYS183A, LYS183C, LYS239A, LYS239C, LYS240A, LYS240C, LYS339A, LYS339C, LYS344A, LYS344C, LYS375A, LYS375C, LYS381A, LYS381C, MET123A, MET123C, MET223A, MET223C, PHE104A, PHE104C, PHE202A, PHE202C, PHE228A, PHE228C, PHE269A, PHE269C, PHE325A, PHE325C, PHE364A, PHE364C, PHE377A, PHE377C, PHE379A, PHE379C, PHE61A, PHE61C, PHE99A, PHE99C, PRO184A, PRO184C, PRO194A, PRO194C, PRO252A, PRO252C, PRO279A, PRO346A, PRO346C, PRO350A, PRO350C, PRO97A, PRO97C, SER106A, SER106C, SER110A, SER110C, SER147A, SER147C, SER152A, SER152C, SER169A, SER169C, SER224A, SER224C, SER270A, SER270C, SER338A, SER338C, SER362A, SER362C, THR105A, THR105C, THR195A, THR195C, THR229A, THR229C, THR345A, THR345C, THR347A, THR347C, THR91A, THR91C, TRP237A, TRP237C, TYR114A, TYR114C, TYR145A, TYR145C, TYR158A, TYR158C, TYR168A, TYR168C, TYR174A, TYR354A, TYR354C, TYR367A, TYR367C, VAL111A, VAL111C, VAL119A, VAL119C, VAL151A, VAL151C, VAL203A, VAL203C, VAL331A, VAL331C, VAL340A, VAL340C, VAL372A, VAL372C, VAL380A, VAL380C, VAL98A, VAL98C
• A-D: ALA268A, ALA268D, ALA29A, ALA29D, ALA308A, ALA308D, ALA310A, ALA310D, ALA374A, ALA374D, ALA393A, ALA393D, ARG297A, ARG297D, ARG313A, ARG313D, ARG31A, ARG31D, ARG321A, ARG321D, ARG394A, ARG394D, ASN225A, ASN225D, ASN227A, ASN227D, ASN267A, ASN267D, ASN311A, ASN311D, ASN383A, ASN383D, ASP264A, ASP264D, ASP300A, ASP300D, ASP302A, ASP302D, GLN222A, GLN222D, GLN249A, GLN249D, GLN256A, GLN256D, GLN384A, GLN384D, GLU299A, GLU299D, GLU306A, GLU306D, GLU320A, GLU320D, GLU388A, GLU388D, GLY248D, GLY251A, GLY251D, GLY261A, GLY261D, GLY263A, GLY263D, GLY303A, GLY303D, GLY373A, GLY373D, GLY376A, GLY376D, GLY378A, GLY378D, GLY392A, GLY392D, HIS250A, HIS250D, HIS262A, HIS262D, HIS389A, HIS389D, ILE312A, ILE312D, ILE387A, ILE387D, LEU226A, LEU226D, LEU258A, LEU258D, LEU265A, LEU265D, LEU266A, LEU266D, LEU316A, LEU316D, LEU317A, LEU317D, LEU318A, LEU318D, LEU382A, LEU382D, LEU385A, LEU385D, LEU390A, LEU390D, LEU391A, LEU391D, LYS253A, LYS253D, LYS294A, LYS294D, LYS309A, LYS309D, LYS319A, LYS319D, LYS375A, LYS375D, LYS381A, LYS381D, MET223A, MET223D, MET314A, MET314D, PHE254A, PHE254D, PHE260A, PHE260D, PHE269A, PHE269D, PHE377A, PHE377D, PHE379A, PHE379D, PRO252A, PRO252D, PRO295A, PRO295D, SER224A, SER224D, SER296A, SER296D, SER307A, SER307D, SER338A, THR298A, THR298D, THR30A, THR30D, THR32A, THR32D, TRP305A, TRP305D, TYR293A, TYR293D, TYR301A, TYR301D, TYR315A, TYR315D, VAL259A, VAL259D, VAL304A, VAL304D, VAL380A, VAL380D, VAL3A, VAL3D
• B-C: ALA268B, ALA268C, ALA29B, ALA29C, ALA308B, ALA308C, ALA310B, ALA310C, ALA374B, ALA374C, ALA393B, ALA393C, ARG297B, ARG297C, ARG313B, ARG313C, ARG31B, ARG31C, ARG321B, ARG321C, ARG394B, ARG394C, ASN225B, ASN225C, ASN227B, ASN227C, ASN267B, ASN267C, ASN311B, ASN311C, ASN383B, ASN383C, ASP264B, ASP264C, ASP300B, ASP300C, ASP302B, ASP302C, GLN222B, GLN222C, GLN249B, GLN249C, GLN256B, GLN256C, GLN384B, GLN384C, GLU299B, GLU299C, GLU306B, GLU306C, GLU320B, GLU320C, GLU388B, GLU388C, GLY248B, GLY251B, GLY251C, GLY261B, GLY261C, GLY263B, GLY263C, GLY303B, GLY303C, GLY373B, GLY373C, GLY376B, GLY376C, GLY378B, GLY378C, GLY392B, GLY392C, HIS250B, HIS250C, HIS262B, HIS262C, HIS389B, HIS389C, ILE312B, ILE312C, ILE387B, ILE387C, LEU226B, LEU226C, LEU258B, LEU258C, LEU265B, LEU265C, LEU266B, LEU266C, LEU316B, LEU316C, LEU317B, LEU317C, LEU318B, LEU318C, LEU382B, LEU382C, LEU385B, LEU385C, LEU390B, LEU390C, LEU391B, LEU391C, LYS253B, LYS253C, LYS294B, LYS294C, LYS309B, LYS309C, LYS319B, LYS319C, LYS375B, LYS375C, LYS381B, LYS381C, MET223B, MET223C, MET314B, MET314C, PHE254B, PHE254C, PHE260B, PHE260C, PHE269B, PHE269C, PHE377B, PHE377C, PHE379B, PHE379C, PRO252B, PRO252C, PRO295B, PRO295C, SER224B, SER224C, SER296B, SER296C, SER307B, SER307C, SER338B, SER338C, THR298B, THR298C, THR30B, THR30C, THR32B, THR32C, TRP305B, TYR293B, TYR293C, TYR301B, TYR301C, TYR315B, TYR315C, VAL259B, VAL259C, VAL304B, VAL304C, VAL380B, VAL380C, VAL3B, VAL3C
• B-D: ALA115B, ALA115D, ALA143B, ALA143D, ALA148B, ALA148D, ALA153B, ALA153D, ALA154B, ALA154D, ALA161B, ALA161D, ALA166B, ALA166D, ALA196B, ALA196D, ALA199B, ALA199D, ALA201B, ALA201D, ALA233B, ALA233D, ALA235B, ALA235D, ALA268B, ALA268D, ALA334D, ALA336B, ALA337B, ALA337D, ALA341B, ALA341D, ALA355B, ALA355D, ALA359B, ALA359D, ALA363B, ALA363D, ALA369B, ALA369D, ALA371B, ALA371D, ALA374B, ALA374D, ALA386B, ALA386D, ARG109B, ARG109D, ARG112B, ARG112D, ARG113B, ARG113D, ARG117B, ARG117D, ARG121B, ARG121D, ARG157B, ARG157D, ARG159B, ARG159D, ARG172B, ARG172D, ARG188B, ARG188D, ARG208B, ARG326B, ARG326D, ARG361B, ARG361D, ARG68B, ARG68D, ASN107B, ASN107D, ASN163B, ASN163D, ASN185B, ASN185D, ASN225B, ASN225D, ASN227B, ASN227D, ASN267B, ASN267D, ASN349B, ASN349D, ASN383B, ASN383D, ASP101B, ASP101D, ASP108B, ASP108D, ASP124B, ASP124D, ASP146B, ASP146D, ASP150B, ASP150D, ASP156B, ASP156D, ASP171B, ASP171D, ASP190B, ASP190D, ASP264B, ASP264D, ASP273B, ASP273D, ASP360B, ASP360D, ASP366B, ASP366D, ASP368B, ASP368D, ASP370B, ASP370D, ASP55B, ASP55D, GLN122B, GLN167B, GLN167D, GLN204B, GLN204D, GLN230B, GLN230D, GLN234B, GLN234D, GLN384B, GLN384D, GLU141B, GLU141D, GLU144B, GLU144D, GLU160B, GLU160D, GLU170B, GLU170D, GLU205B, GLU205D, GLU221B, GLU221D, GLU342B, GLU342D, GLU352B, GLU352D, GLU356B, GLU356D, GLU365B, GLU365D, GLY102B, GLY102D, GLY103B, GLY103D, GLY142B, GLY142D, GLY173B, GLY189B, GLY189D, GLY197B, GLY197D, GLY231B, GLY231D, GLY353B, GLY353D, GLY373B, GLY373D, GLY376B, GLY376D, GLY378B, GLY378D, GLY62B, GLY62D, HIS198B, HIS198D, HIS220B, HIS220D, HIS238B, HIS238D, HIS96B, HIS96D, ILE116B, ILE116D, ILE191B, ILE191D, ILE200B, ILE200D, ILE214D, ILE232B, ILE232D, ILE387B, ILE387D, LEU120B, LEU120D, LEU155B, LEU155D, LEU162D, LEU164B, LEU164D, LEU165B, LEU165D, LEU192B, LEU192D, LEU193B, LEU193D, LEU206B, LEU206D, LEU226B, LEU226D, LEU236B, LEU236D, LEU266B, LEU266D, LEU271B, LEU271D, LEU274B, LEU274D, LEU335B, LEU335D, LEU343B, LEU343D, LEU348B, LEU348D, LEU357B, LEU357D, LEU358B, LEU358D, LEU382B, LEU382D, LEU385B, LEU385D, LEU93B, LEU93D, LYS100B, LYS100D, LYS118B, LYS118D, LYS149B, LYS149D, LYS183B, LYS183D, LYS239B, LYS239D, LYS240B, LYS240D, LYS339B, LYS339D, LYS344B, LYS344D, LYS375B, LYS375D, LYS381B, LYS381D, MET123B, MET223B, MET223D, PHE104B, PHE104D, PHE202B, PHE202D, PHE228B, PHE228D, PHE269B, PHE269D, PHE325B, PHE325D, PHE364B, PHE364D, PHE377B, PHE377D, PHE379B, PHE379D, PHE61B, PHE61D, PHE99B, PHE99D, PRO184B, PRO184D, PRO194B, PRO194D, PRO252B, PRO252D, PRO279D, PRO346B, PRO346D, PRO350B, PRO350D, PRO97B, PRO97D, SER106B, SER106D, SER110B, SER110D, SER147B, SER147D, SER152B, SER152D, SER169B, SER169D, SER224B, SER224D, SER270B, SER270D, SER338B, SER338D, SER362B, SER362D, THR105B, THR105D, THR195B, THR195D, THR229B, THR229D, THR345B, THR345D, THR347B, THR347D, THR91B, THR91D, TRP237B, TRP237D, TYR114B, TYR114D, TYR145B, TYR145D, TYR158B, TYR158D, TYR168B, TYR168D, TYR354B, TYR354D, TYR367B, TYR367D, VAL111B, VAL111D, VAL119B, VAL119D, VAL151B, VAL151D, VAL203B, VAL203D, VAL331B, VAL331D, VAL340B, VAL340D, VAL372B, VAL372D, VAL380B, VAL380D, VAL98B, VAL98D
• C-D: ALA143C, ALA143D, ALA148C, ALA148D, ALA22C, ALA22D, ALA25C, ALA25D, ALA29C, ALA29D, ARG140C, ARG140D, ARG188C, ARG188D, ARG23C, ARG23D, ARG297C, ARG297D, ARG31C, ARG31D, ASN107C, ASN185C, ASN185D, ASN225C, ASN225D, ASN92C, ASN92D, ASP101C, ASP101D, ASP146C, ASP146D, ASP190C, ASP190D, ASP24C, ASP24D, ASP255C, ASP255D, ASP257C, ASP257D, ASP28C, ASP28D, ASP292C, ASP300C, ASP300D, GLN21C, GLN21D, GLN249C, GLN249D, GLN256C, GLN256D, GLU144C, GLU144D, GLU186C, GLU186D, GLU299C, GLU299D, GLY102C, GLY102D, GLY139C, GLY139D, GLY142C, GLY142D, GLY189C, GLY189D, GLY248C, GLY251C, GLY251D, GLY263C, GLY263D, GLY27C, GLY27D, HIS220C, HIS220D, HIS250C, HIS250D, HIS262C, HIS262D, HIS54C, HIS54D, HIS96C, HIS96D, ILE191C, ILE191D, LEU258C, LEU258D, LYS100C, LYS100D, LYS149C, LYS149D, LYS183C, LYS183D, LYS253C, LYS253D, LYS294C, LYS294D, MET223C, MET223D, PHE254C, PHE254D, PHE26C, PHE26D, PHE61C, PHE61D, PHE94C, PHE94D, PHE99C, PHE99D, PRO184C, PRO184D, PRO187C, PRO187D, PRO252C, PRO252D, PRO295C, PRO295D, PRO97C, PRO97D, SER106D, SER224C, SER224D, SER296C, SER296D, SER307C, SER307D, THR298C, THR298D, THR30C, THR30D, THR95C, THR95D, TRP137C, TRP137D, TRP16C, TRP16D, TRP20C, TRP20D, TYR145C, TYR145D, TYR293C, TYR293D, VAL259C, VAL259D, VAL98C, VAL98D