3GZN

structure of nedd8-activating enzyme in complex with nedd8 and mln4924

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 315
  • Norm. En. per Res.: -4.103
• Hub Node: A(4)

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	-154.6371	-98.9478	-994.145	-1247.7299	308	37	16	40716	14	82	75
A-C	-12.553	-16.0682	-113.584	-142.2052	74	5	1	5121	0	26	15
A-D	0.0	1.0763	-35.55	-34.4737	50	1	1	1788	1	9	25
A-I	-3.3683	-11.679	-93.4272	-108.4744	56	1	0	3419	1	27	31
B-I	-51.807	-1.5174	-324.608	-377.9324	107	12	10	11809	0	21	22
C-D	-156.638	-129.541	-1006.26	-1292.4389	315	39	18	40271	14	78	75
C-J	-12.8577	-13.7058	-100.536	-127.0995	54	3	0	3599	2	26	31
D-J	-76.0855	-1.8173	-338.215	-416.1179	108	13	8	12315	0	22	23

Interface residues

• A-B: ALA128B, ALA210B, ALA289B, ALA312B, ALA314B, ALA318B, ALA321B, ALA322B, ALA325B, ALA335B, ALA341A, ALA47A, ALA494A, ALA495A, ALA501A, ALA502A, ALA507A, ALA508A, ALA509A, ALA537A, ALA77A, ALA89B, ALA96A, ARG111B, ARG116B, ARG135B, ARG22A, ARG244B, ARG25A, ARG288B, ARG295B, ARG300B, ARG354A, ARG37B, ARG398A, ARG47B, ARG491A, ARG85A, ASN104A, ASN108B, ASN110B, ASN133B, ASN138B, ASN185A, ASN293B, ASN317B, ASN340B, ASN341B, ASN346B, ASN351A, ASN39B, ASN454A, ASN524A, ASN525A, ASN55A, ASN79A, ASN80A, ASN87B, ASP105B, ASP134B, ASP184A, ASP21A, ASP273B, ASP29A, ASP338A, ASP33B, ASP342A, ASP347B, ASP349B, ASP427A, ASP460A, ASP483A, ASP484A, ASP76A, CYS237B, CYS249B, CYS324B, CYS490A, CYS82B, GLN101A, GLN112B, GLN137A, GLN18A, GLN23A, GLN291B, GLN303B, GLN32A, GLN350A, GLN456A, GLN510A, GLN519A, GLN534A, GLN84A, GLU102A, GLU17A, GLU204B, GLU247B, GLU270A, GLU274A, GLU327B, GLU355A, GLU35B, GLU429A, GLU46B, GLU488A, GLU496A, GLU511A, GLU51A, GLU75A, GLU83B, GLU98A, GLY164A, GLY205B, GLY28A, GLY296B, GLY304B, GLY344A, GLY350B, GLY36B, GLY451A, GLY493A, GLY49B, GLY505A, GLY506A, GLY531A, GLY60A, GLY74A, GLY78A, GLY79B, GLY92B, HIS182A, HIS218A, HIS248B, HIS30A, HIS40B, HIS487A, HIS498A, HIS53B, ILE120B, ILE171A, ILE199B, ILE278B, ILE294B, ILE309B, ILE310B, ILE320B, ILE336A, ILE337B, ILE340A, ILE347A, ILE461A, ILE500A, ILE513A, ILE522A, ILE528A, ILE52A, ILE88A, LEU100A, LEU103A, LEU109B, LEU114B, LEU132B, LEU158A, LEU165A, LEU245B, LEU24A, LEU26A, LEU301B, LEU339B, LEU343B, LEU351B, LEU432A, LEU45B, LEU504A, LEU56A, LEU58A, LEU83A, LEU84B, LEU85B, LEU88B, LEU90B, LYS16A, LYS19A, LYS207B, LYS214A, LYS307B, LYS330B, LYS345A, LYS348A, LYS358A, LYS388A, LYS42B, LYS43B, LYS482A, LYS514A, LYS54A, LYS86B, MET169A, MET242B, MET339A, MET435A, MET532A, PHE113B, PHE115B, PHE131B, PHE206B, PHE234B, PHE329B, PHE345B, PHE356B, PHE44B, PHE489A, PHE503A, PHE51B, PHE520A, PHE523A, PHE56B, PHE81A, PHE82A, PHE93B, PHE99A, PRO117B, PRO137B, PRO183A, PRO220A, PRO235B, PRO243B, PRO246B, PRO275B, PRO311B, PRO337A, PRO338B, PRO450A, PRO497A, PRO50B, PRO58B, PRO59A, SER105A, SER107B, SER181A, SER217A, SER241B, SER315B, SER334B, SER343A, SER453A, SER48B, SER530A, SER533A, SER536A, SER73A, SER86A, SER91B, THR162A, THR238B, THR298B, THR302B, THR316B, THR326B, THR353B, THR355B, THR46A, THR499A, THR517A, THR526A, THR52B, THR535A, THR538A, THR60B, TRP27A, TRP34B, TRP38B, TYR163A, TYR20A, TYR292B, TYR299B, TYR336B, TYR342B, TYR346A, TYR352B, TYR354B, TYR455A, TYR485A, TYR492A, TYR527A, TYR529A, VAL106B, VAL136B, VAL166A, VAL212B, VAL232B, VAL305B, VAL306B, VAL313B, VAL319B, VAL323B, VAL328B, VAL344B, VAL348B, VAL400A, VAL41B, VAL431A, VAL452A, VAL457A, VAL486A, VAL521A, VAL57A, VAL72A
• A-C: ALA38A, ARG129A, ARG300A, ARG448C, ASN152A, ASN454C, ASN70C, ASP123A, ASP460C, ASP483C, ASP484C, ASP76C, CYS128A, CYS490C, GLN154A, GLN307A, GLN377A, GLN446C, GLN456C, GLN71C, GLU113A, GLU175A, GLU458C, GLU459C, GLU75C, GLY447C, GLY451C, GLY462C, GLY74C, GLY89C, HIS176A, HIS39A, HIS443C, HIS487C, ILE155A, ILE173A, ILE375A, ILE461C, ILE515A, ILE516A, ILE88C, LEU150A, LYS174A, LYS306A, LYS463C, LYS518A, PHE111A, PHE126A, PHE127A, PHE130A, PHE442C, PRO124A, PRO156A, PRO177A, PRO309A, SER110A, SER125A, SER153A, SER453C, SER73C, THR131A, THR305A, THR308A, TRP151A, TYR449C, TYR455C, VAL112A, VAL132A, VAL133A, VAL149A, VAL452C, VAL457C, VAL486C, VAL72C
• A-D: ALA34A, ALA378A, ALA38A, ARG129A, ARG47D, ASN39D, ASP33D, ASP55D, CYS128A, GLN377A, GLU33A, GLU35D, GLU380A, GLU386A, GLU57D, GLU61D, GLY109A, GLY36D, GLY376A, GLY49D, GLY62A, HIS39A, HIS53D, ILE375A, ILE382A, LEU372A, LYS306A, LYS385A, LYS42D, PHE130A, PHE56D, PHE64A, PRO379A, PRO50D, PRO54D, PRO58D, SER108A, SER110A, SER37A, SER381A, SER383A, SER48D, SER59D, SER63A, THR131A, THR52D, THR60D, THR65A, TRP34D, VAL40A
• A-I: ALA186A, ALA282A, ALA537A, ARG251A, ARG25I, ARG29I, ARG398A, ASN185A, ASN278A, ASN280A, ASN284A, ASP16I, ASP184A, GLN40I, GLN41I, GLU188A, GLU248A, GLU24I, GLU28I, GLU31I, GLU32I, GLU34I, GLY35I, HIS0I, HIS182A, ILE15I, ILE26I, ILE276A, ILE36I, LEU187A, LEU283A, LEU69I, LEU71I, LEU8I, LYS11I, LYS242A, LYS245A, LYS247A, LYS277A, LYS27I, LYS33I, LYS6I, PRO183A, PRO337A, PRO37I, PRO38I, SER291A, THR243A, THR281A, THR538A, THR7I, THR9I, TYR244A, VAL279A, VAL30I, VAL521A
• B-I: ALA210B, ALA219B, ALA312B, ALA358B, ALA393B, ALA72I, ALA77B, ARG111B, ARG172B, ARG211B, ARG360B, ARG42I, ARG74I, ASN209B, ASN317B, ASN341B, ASN346B, ASN51I, ASP167B, ASP200B, ASP347B, ASP349B, ASP52I, CYS164B, CYS223B, CYS82B, GLN112B, GLN231B, GLN396B, GLN39I, GLN40I, GLN41I, GLN49I, GLU204B, GLU226B, GLU357B, GLU359B, GLY10I, GLY165B, GLY201B, GLY202B, GLY205B, GLY208B, GLY350B, GLY47I, GLY75I, GLY76B, GLY76I, GLY78B, GLY79B, GLY81B, HIS68I, ILE169B, ILE170B, ILE221B, ILE310B, ILE320B, ILE44I, LEU166B, LEU225B, LEU227B, LEU343B, LEU351B, LEU43I, LEU67I, LEU69I, LEU71I, LEU73I, LEU80B, LEU8I, LYS11I, LYS124B, LYS207B, LYS27I, LYS361B, LYS48I, LYS6I, MET50I, PHE206B, PHE345B, PHE356B, PRO229B, PRO230B, PRO311B, PRO37I, PRO38I, SER168B, SER394B, SER46I, THR203B, THR224B, THR316B, THR353B, THR355B, THR7I, THR9I, TYR228B, TYR342B, TYR352B, TYR354B, TYR45I, TYR59I, VAL232B, VAL344B, VAL348B, VAL66I, VAL70I
• C-D: ALA128D, ALA210D, ALA289D, ALA312D, ALA314D, ALA318D, ALA321D, ALA322D, ALA325D, ALA335D, ALA341C, ALA47C, ALA494C, ALA495C, ALA501C, ALA502C, ALA507C, ALA508C, ALA509C, ALA537C, ALA77C, ALA89D, ARG111D, ARG116D, ARG135D, ARG22C, ARG244D, ARG25C, ARG288D, ARG295D, ARG300D, ARG308D, ARG354C, ARG37D, ARG398C, ARG47D, ARG491C, ARG85C, ARG92C, ASN104C, ASN108D, ASN110D, ASN133D, ASN138D, ASN185C, ASN271C, ASN293D, ASN317D, ASN340D, ASN346D, ASN351C, ASN39D, ASN454C, ASN524C, ASN525C, ASN55C, ASN79C, ASN80C, ASN87D, ASP105D, ASP134D, ASP184C, ASP21C, ASP273D, ASP29C, ASP338C, ASP33D, ASP342C, ASP347D, ASP349D, ASP427C, ASP460C, ASP483C, ASP484C, ASP76C, CYS237D, CYS324D, CYS490C, CYS82D, GLN101C, GLN112D, GLN137C, GLN18C, GLN23C, GLN291D, GLN303D, GLN32C, GLN350C, GLN456C, GLN510C, GLN519C, GLN534C, GLN84C, GLU102C, GLU17C, GLU204D, GLU247D, GLU270C, GLU274C, GLU327D, GLU355C, GLU35D, GLU429C, GLU458C, GLU46D, GLU488C, GLU496C, GLU511C, GLU51C, GLU75C, GLU83D, GLU98C, GLY164C, GLY205D, GLY272D, GLY28C, GLY304D, GLY334C, GLY344C, GLY350D, GLY36D, GLY451C, GLY493C, GLY49D, GLY505C, GLY506C, GLY531C, GLY60C, GLY74C, GLY78C, GLY79D, GLY92D, HIS182C, HIS218C, HIS248D, HIS30C, HIS40D, HIS487C, HIS498C, HIS53D, ILE120D, ILE171C, ILE199D, ILE278D, ILE294D, ILE309D, ILE310D, ILE320D, ILE336C, ILE337D, ILE340C, ILE347C, ILE461C, ILE500C, ILE513C, ILE522C, ILE528C, ILE52C, ILE88C, LEU100C, LEU103C, LEU109D, LEU114D, LEU132D, LEU158C, LEU15C, LEU165C, LEU245D, LEU24C, LEU26C, LEU301D, LEU339D, LEU343D, LEU351D, LEU35C, LEU432C, LEU45D, LEU504C, LEU56C, LEU58C, LEU83C, LEU84D, LEU85D, LEU88D, LEU90D, LYS118D, LYS16C, LYS19C, LYS207D, LYS214C, LYS307D, LYS330D, LYS345C, LYS348C, LYS358C, LYS388C, LYS42D, LYS43D, LYS482C, LYS514C, LYS54C, LYS86D, MET169C, MET242D, MET339C, MET435C, MET532C, PHE113D, PHE115D, PHE131D, PHE206D, PHE234D, PHE329D, PHE345D, PHE356D, PHE44D, PHE489C, PHE503C, PHE51D, PHE520C, PHE523C, PHE56D, PHE81C, PHE82C, PHE93D, PHE99C, PRO117D, PRO137D, PRO183C, PRO220C, PRO235D, PRO243D, PRO246D, PRO311D, PRO337C, PRO338D, PRO450C, PRO497C, PRO50D, PRO58D, PRO59C, SER105C, SER107D, SER181C, SER217C, SER241D, SER315D, SER334D, SER343C, SER453C, SER48D, SER530C, SER533C, SER536C, SER73C, SER86C, SER91D, THR162C, THR238D, THR298D, THR302D, THR316D, THR326D, THR333D, THR335C, THR353D, THR355D, THR46C, THR499C, THR50C, THR517C, THR526C, THR52D, THR535C, THR538C, THR60D, TRP27C, TRP34D, TRP38D, TYR163C, TYR20C, TYR292D, TYR299D, TYR336D, TYR342D, TYR346C, TYR352D, TYR354D, TYR455C, TYR485C, TYR492C, TYR527C, TYR529C, VAL106D, VAL136D, VAL166C, VAL178C, VAL212D, VAL305D, VAL306D, VAL313D, VAL319D, VAL323D, VAL328D, VAL344D, VAL348D, VAL400C, VAL41D, VAL431C, VAL452C, VAL457C, VAL486C, VAL521C, VAL57C, VAL72C
• C-J: ALA186C, ALA282C, ARG251C, ARG25J, ARG29J, ARG398C, ASN185C, ASN278C, ASN280C, ASN284C, ASP16J, ASP184C, GLN39J, GLN40J, GLN41J, GLU188C, GLU248C, GLU24J, GLU28J, GLU31J, GLU32J, GLU34J, GLY35J, HIS0J, HIS182C, ILE15J, ILE26J, ILE276C, ILE36J, LEU187C, LEU283C, LEU69J, LEU71J, LEU8J, LYS11J, LYS242C, LYS245C, LYS247C, LYS277C, LYS27J, LYS33J, PRO183C, PRO337C, PRO37J, PRO38J, SER291C, THR243C, THR281C, THR7J, THR9J, TYR244C, VAL279C, VAL30J, VAL521C
• D-J: ALA210D, ALA219D, ALA312D, ALA358D, ALA393D, ALA72J, ALA77D, ARG111D, ARG172D, ARG211D, ARG360D, ARG42J, ARG74J, ASN209D, ASN317D, ASN341D, ASN346D, ASN51J, ASP167D, ASP200D, ASP347D, ASP349D, ASP52J, CYS164D, CYS223D, CYS82D, GLN112D, GLN231D, GLN396D, GLN39J, GLN40J, GLN41J, GLN49J, GLU204D, GLU222D, GLU226D, GLU357D, GLU359D, GLY10J, GLY165D, GLY201D, GLY202D, GLY205D, GLY208D, GLY350D, GLY47J, GLY75J, GLY76D, GLY76J, GLY78D, GLY79D, GLY81D, HIS68J, ILE169D, ILE170D, ILE221D, ILE310D, ILE320D, ILE44J, LEU166D, LEU225D, LEU227D, LEU343D, LEU351D, LEU43J, LEU67J, LEU69J, LEU71J, LEU73J, LEU80D, LEU8J, LYS11J, LYS124D, LYS207D, LYS27J, LYS361D, LYS48J, LYS6J, MET50J, PHE206D, PHE345D, PHE356D, PRO229D, PRO230D, PRO311D, PRO37J, PRO38J, SER168D, SER394D, SER46J, THR203D, THR224D, THR316D, THR353D, THR355D, THR7J, THR9J, TYR228D, TYR342D, TYR352D, TYR354D, TYR45J, TYR59J, VAL232D, VAL344D, VAL348D, VAL66J, VAL70J