3CUS

structure of a double ile/phe mutant of ni-fe hydrogenase refined at 2.2 angstrom resolution

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: B-R
  • Int. Res.: 309
  • Norm. En. per Res.: -4.5319
• Hub Node: Q(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-Q	-208.4141	-76.5835	-1061.07	-1346.0676	308	37	25	41463	7	80	62
A-C	0.0	4.6544	-9.1463	-4.4918	18	0	1	581	0	8	11
Q-R	0.0	0.0	-27.6293	-27.6293	61	2	0	1548	0	22	20
Q-C	-27.3647	-2.7543	-95.9435	-126.0625	62	5	0	3699	1	18	16
Q-S	-28.9783	-19.9875	-28.3549	-77.3207	30	3	0	1409	2	17	15
B-R	-201.5142	-97.4139	-1101.42	-1400.348	309	49	26	42266	9	80	62
R-C	-18.5337	-7.6559	-78.5118	-104.7014	79	3	0	4212	2	41	41
C-S	-193.2246	-93.2386	-1035.32	-1321.7832	306	34	25	40751	7	78	62

Interface residues

• A-Q: ALA123A, ALA130A, ALA15A, ALA169Q, ALA182Q, ALA199A, ALA207A, ALA208Q, ALA215Q, ALA216Q, ALA218Q, ALA220Q, ALA23A, ALA241A, ALA24A, ALA34A, ALA3A, ALA458Q, ALA50A, ALA51A, ALA52A, ALA545Q, ALA55A, ALA56A, ALA58A, ALA59A, ALA63A, ALA64Q, ALA71Q, ALA90A, ARG189A, ARG23Q, ARG26A, ARG29Q, ARG476Q, ARG50Q, ARG529Q, ARG59Q, ARG62Q, ARG6A, ARG70Q, ASN126A, ASN14A, ASN150A, ASN181Q, ASN225A, ASN226Q, ASN233A, ASN236A, ASN239Q, ASN250Q, ASN454Q, ASP114Q, ASP126Q, ASP19Q, ASP203A, ASP252A, ASP255A, ASP33A, ASP356Q, ASP363Q, ASP38A, ASP43A, ASP453Q, ASP60Q, ASP63Q, ASP68A, ASP82A, CYS114A, CYS147A, CYS17A, CYS20A, CYS218A, CYS227A, CYS237Q, CYS245A, CYS248A, CYS457Q, CYS546Q, CYS72Q, CYS75Q, GLN110Q, GLN121A, GLN129A, GLN175Q, GLN212Q, GLN230Q, GLN234A, GLN240A, GLN241Q, GLN263A, GLN45A, GLN47Q, GLN62A, GLN65Q, GLN69Q, GLN85A, GLU16A, GLU172Q, GLU205A, GLU206A, GLU207Q, GLU215A, GLU22A, GLU25Q, GLU262A, GLU46A, GLU53Q, GLU54A, GLU57A, GLU75A, GLY119A, GLY146A, GLY174Q, GLY177Q, GLY19A, GLY210A, GLY217A, GLY223Q, GLY224Q, GLY235Q, GLY236Q, GLY242A, GLY242Q, GLY247A, GLY26Q, GLY51Q, GLY53A, GLY69A, GLY73Q, GLY76A, GLY77A, GLY84A, GLY87A, GLY91A, HIS113Q, HIS121Q, HIS13A, HIS210Q, HIS228Q, HIS243A, HIS27Q, HIS538Q, HIS549Q, HIS5A, HIS61A, HIS66Q, HIS79Q, HIS92A, ILE16Q, ILE178Q, ILE21Q, ILE221Q, ILE24Q, ILE25A, ILE28A, ILE30Q, ILE32A, ILE36A, ILE40A, ILE48A, ILE533Q, ILE544Q, ILE54Q, ILE55Q, ILE74Q, ILE81A, LEU125Q, LEU12A, LEU167Q, LEU176Q, LEU185Q, LEU206Q, LEU209Q, LEU213A, LEU216A, LEU222Q, LEU231A, LEU243Q, LEU246A, LEU254Q, LEU28Q, LEU35A, LEU362Q, LEU37A, LEU42A, LEU456Q, LEU48Q, LEU52Q, LEU534Q, LEU56Q, LEU60A, LEU78A, LYS122A, LYS124A, LYS166Q, LYS208A, LYS209A, LYS214Q, LYS219A, LYS225Q, LYS358Q, LYS361Q, LYS459Q, LYS489Q, LYS4A, LYS528Q, LYS57Q, MET102Q, MET211Q, MET219Q, MET257A, MET49A, MET88A, MET94A, PHE122Q, PHE170Q, PHE179Q, PHE184Q, PHE202A, PHE231Q, PHE232A, PHE253A, PHE260A, PHE49Q, PHE67Q, PRO125A, PRO127A, PRO148A, PRO149A, PRO151A, PRO200A, PRO20Q, PRO227Q, PRO238A, PRO244A, PRO247Q, PRO259A, PRO30A, PRO357Q, PRO530Q, PRO61Q, PRO79A, PRO7A, PRO93A, PRO96Q, SER128A, SER173Q, SER201A, SER204A, SER217Q, SER238Q, SER41A, SER45Q, SER46Q, SER84Q, SER8A, THR113A, THR180Q, THR18A, THR21A, THR229Q, THR22Q, THR232Q, THR256A, THR258A, THR27A, THR355Q, THR360Q, THR39A, THR455Q, THR47A, THR68Q, THR76Q, TRP11A, TRP237A, TRP254A, TRP340Q, TRP370Q, TRP460Q, TRP86A, TYR183Q, TYR191Q, TYR205Q, TYR240Q, TYR251Q, TYR261A, TYR31A, TYR359Q, TYR44A, VAL117Q, VAL120A, VAL128Q, VAL130Q, VAL163Q, VAL171Q, VAL17Q, VAL183A, VAL18Q, VAL213Q, VAL233Q, VAL234Q, VAL235A, VAL239A, VAL531Q, VAL548Q, VAL89A, VAL9A
• A-C: ALA195C, ALA51A, ALA55A, ALA56A, ALA58A, ALA59A, GLN62A, GLU194C, GLU197C, GLU206C, GLU54A, GLU57A, HIS61A, LYS209C, LYS67A, PHE198C, PHE211C, SER196C
• Q-R: ALA415Q, ALA415R, ALA417Q, ALA417R, ARG319Q, ARG319R, ASN288Q, ASN36Q, ASN36R, ASP279Q, ASP279R, ASP320Q, ASP320R, ASP511Q, ASP511R, GLN509Q, GLN509R, GLN9Q, GLN9R, GLU35R, GLU517Q, GLY281Q, GLY282Q, GLY282R, GLY318Q, GLY318R, GLY322Q, GLY322R, GLY510Q, ILE316Q, LEU321Q, LEU321R, LEU411R, LYS278Q, LYS278R, LYS323Q, LYS323R, LYS379Q, LYS379R, LYS38Q, LYS38R, LYS512Q, LYS5R, PRO414Q, PRO414R, PRO6Q, PRO6R, SER287Q, SER287R, SER412Q, SER412R, THR11Q, THR11R, THR317Q, THR317R, THR416Q, THR416R, THR7Q, THR7R, VAL413Q, VAL413R
• Q-C: ALA132Q, ALA182Q, ALA190Q, ALA195C, ALA199C, ALA525Q, ARG529Q, ASN181Q, ASP129Q, ASP255C, ASP526Q, CYS212C, GLN263C, GLU171C, GLU194C, GLU197C, GLU206C, GLU215C, GLU262C, GLY174Q, GLY186Q, GLY187Q, GLY217C, GLY264C, HIS184C, HIS188Q, HIS192C, LEU176Q, LEU182C, LEU185Q, LEU190C, LEU216C, LYS135Q, LYS189Q, LYS219C, LYS528Q, MET257C, PHE12Q, PHE184Q, PHE193C, PHE198C, PRO191C, PRO200C, PRO221C, PRO259C, PRO527Q, PRO8Q, SER10Q, SER196C, THR11Q, THR131Q, THR180Q, THR256C, THR258C, TYR183Q, TYR191Q, TYR192Q, TYR214C, TYR224C, TYR261C, VAL171Q, VAL222C
• Q-S: ALA132Q, ALA133Q, ALA136Q, ARG62S, ASN139Q, ASP137Q, ASP60S, GLN164Q, GLU172Q, GLU196Q, GLU461S, GLU464S, GLU465S, GLY186Q, GLY187Q, GLY487S, LEU134Q, LYS135Q, LYS140Q, LYS168Q, LYS459S, LYS486S, LYS488S, LYS489S, MET462S, PRO138Q, PRO195Q, SER173Q, TRP460S, VAL171Q
• B-R: ALA123B, ALA130B, ALA15B, ALA169R, ALA182R, ALA199B, ALA207B, ALA208R, ALA215R, ALA216R, ALA218R, ALA220R, ALA23B, ALA241B, ALA24B, ALA34B, ALA3B, ALA458R, ALA50B, ALA51B, ALA52B, ALA545R, ALA55B, ALA56B, ALA58B, ALA59B, ALA63B, ALA64R, ALA71R, ALA90B, ARG189B, ARG23R, ARG26B, ARG29R, ARG476R, ARG50R, ARG529R, ARG59R, ARG62R, ARG6B, ARG70R, ASN126B, ASN14B, ASN150B, ASN181R, ASN225B, ASN226R, ASN233B, ASN236B, ASN239R, ASN250R, ASN454R, ASP114R, ASP126R, ASP19R, ASP203B, ASP255B, ASP33B, ASP356R, ASP363R, ASP38B, ASP43B, ASP453R, ASP60R, ASP63R, ASP68B, ASP82B, CYS114B, CYS147B, CYS17B, CYS20B, CYS218B, CYS227B, CYS237R, CYS245B, CYS248B, CYS457R, CYS546R, CYS72R, CYS75R, GLN110R, GLN121B, GLN129B, GLN175R, GLN212R, GLN230R, GLN234B, GLN240B, GLN241R, GLN263B, GLN45B, GLN47R, GLN62B, GLN65R, GLN69R, GLN85B, GLU16B, GLU172R, GLU205B, GLU206B, GLU207R, GLU215B, GLU22B, GLU25R, GLU262B, GLU46B, GLU53R, GLU54B, GLU57B, GLU75B, GLY119B, GLY146B, GLY174R, GLY177R, GLY19B, GLY210B, GLY217B, GLY223R, GLY224R, GLY235R, GLY236R, GLY242B, GLY242R, GLY247B, GLY26R, GLY51R, GLY53B, GLY73R, GLY76B, GLY77B, GLY83B, GLY84B, GLY87B, GLY91B, HIS113R, HIS121R, HIS13B, HIS210R, HIS228R, HIS243B, HIS27R, HIS538R, HIS549R, HIS5B, HIS61B, HIS66R, HIS79R, HIS92B, ILE16R, ILE178R, ILE21R, ILE221R, ILE24R, ILE25B, ILE28B, ILE30R, ILE32B, ILE36B, ILE40B, ILE48B, ILE533R, ILE544R, ILE54R, ILE55R, ILE74R, ILE81B, LEU125R, LEU12B, LEU167R, LEU176R, LEU185R, LEU206R, LEU209R, LEU213B, LEU216B, LEU222R, LEU231B, LEU243R, LEU246B, LEU254R, LEU28R, LEU35B, LEU362R, LEU37B, LEU42B, LEU456R, LEU48R, LEU52R, LEU534R, LEU56R, LEU60B, LEU78B, LYS122B, LYS124B, LYS166R, LYS168R, LYS208B, LYS209B, LYS214R, LYS219B, LYS225R, LYS358R, LYS361R, LYS459R, LYS489R, LYS4B, LYS528R, LYS57R, MET102R, MET211R, MET219R, MET257B, MET49B, MET88B, MET94B, PHE122R, PHE170R, PHE179R, PHE184R, PHE202B, PHE211B, PHE231R, PHE232B, PHE253B, PHE260B, PHE49R, PHE67R, PRO125B, PRO127B, PRO148B, PRO149B, PRO151B, PRO20R, PRO227R, PRO238B, PRO244B, PRO247R, PRO259B, PRO30B, PRO357R, PRO527R, PRO530R, PRO61R, PRO79B, PRO7B, PRO93B, PRO96R, SER128B, SER173R, SER201B, SER204B, SER217R, SER238R, SER41B, SER46R, SER84R, SER8B, THR113B, THR180R, THR18B, THR21B, THR229R, THR22R, THR232R, THR256B, THR258B, THR27B, THR355R, THR360R, THR39B, THR455R, THR47B, THR68R, THR76R, TRP11B, TRP237B, TRP254B, TRP340R, TRP370R, TRP460R, TRP86B, TYR183R, TYR191R, TYR205R, TYR240R, TYR251R, TYR261B, TYR31B, TYR341R, TYR359R, TYR44B, VAL117R, VAL120B, VAL128R, VAL130R, VAL163R, VAL171R, VAL17R, VAL183B, VAL18R, VAL213R, VAL233R, VAL234R, VAL235B, VAL239B, VAL531R, VAL548R, VAL89B, VAL9B
• R-C: ALA102C, ALA103C, ALA105C, ALA116C, ALA130C, ALA136C, ALA307R, ALA331R, ARG484R, ASN126C, ASN143C, ASN172C, ASN326R, ASP170C, ASP252C, ASP255C, ASP325R, ASP328R, ASP352R, ASP82C, ASP89R, GLN129C, GLN509R, GLU135C, GLU171C, GLU303R, GLU465R, GLY132C, GLY138C, GLY173C, GLY322R, GLY330R, GLY347R, GLY378R, GLY83C, GLY84C, HIS349R, ILE108C, ILE166C, ILE332R, ILE95C, LEU137C, LEU306R, LEU329R, LEU471R, LYS100C, LYS104C, LYS122C, LYS124C, LYS131C, LYS140C, LYS176C, LYS304R, LYS323R, LYS348R, LYS377R, LYS379R, LYS467R, LYS92R, LYS99C, PRO251C, PRO302R, PRO350R, SER134C, SER300R, SER301R, SER466R, THR141C, THR256C, THR80C, TRP482R, TYR117C, TYR333R, TYR351R, TYR376R, VAL133C, VAL139C, VAL327R, VAL469R
• C-S: ALA123C, ALA130C, ALA15C, ALA169S, ALA182S, ALA199C, ALA207C, ALA208S, ALA215S, ALA216S, ALA218S, ALA220S, ALA23C, ALA241C, ALA24C, ALA34C, ALA458S, ALA50C, ALA51C, ALA52C, ALA545S, ALA55C, ALA56C, ALA58C, ALA59C, ALA63C, ALA64S, ALA71S, ALA90C, ARG189C, ARG23S, ARG26C, ARG29S, ARG476S, ARG50S, ARG529S, ARG59S, ARG62S, ARG6C, ARG70S, ASN126C, ASN14C, ASN150C, ASN181S, ASN225C, ASN226S, ASN233C, ASN236C, ASN239S, ASN250S, ASN454S, ASP114S, ASP126S, ASP19S, ASP203C, ASP255C, ASP33C, ASP356S, ASP363S, ASP38C, ASP43C, ASP453S, ASP60S, ASP63S, ASP68C, ASP82C, CYS114C, CYS147C, CYS17C, CYS20C, CYS218C, CYS227C, CYS237S, CYS245C, CYS248C, CYS457S, CYS546S, CYS72S, CYS75S, GLN110S, GLN121C, GLN129C, GLN175S, GLN212S, GLN230S, GLN234C, GLN240C, GLN241S, GLN263C, GLN45C, GLN47S, GLN62C, GLN65S, GLN69S, GLN85C, GLU16C, GLU205C, GLU206C, GLU207S, GLU215C, GLU22C, GLU25S, GLU262C, GLU46C, GLU53S, GLU54C, GLU57C, GLU75C, GLY119C, GLY146C, GLY174S, GLY177S, GLY19C, GLY210C, GLY217C, GLY223S, GLY224S, GLY235S, GLY236S, GLY242C, GLY242S, GLY247C, GLY264C, GLY26S, GLY51S, GLY53C, GLY69C, GLY73S, GLY76C, GLY77C, GLY84C, GLY87C, GLY91C, HIS113S, HIS121S, HIS13C, HIS210S, HIS228S, HIS243C, HIS27S, HIS538S, HIS549S, HIS5C, HIS61C, HIS66S, HIS79S, HIS92C, ILE16S, ILE178S, ILE21S, ILE221S, ILE24S, ILE25C, ILE28C, ILE30S, ILE32C, ILE36C, ILE40C, ILE48C, ILE533S, ILE544S, ILE54S, ILE55S, ILE74S, ILE81C, LEU125S, LEU12C, LEU167S, LEU176S, LEU185S, LEU206S, LEU209S, LEU213C, LEU216C, LEU222S, LEU231C, LEU243S, LEU246C, LEU254S, LEU28S, LEU35C, LEU362S, LEU37C, LEU42C, LEU456S, LEU48S, LEU52S, LEU534S, LEU56S, LEU60C, LEU78C, LYS122C, LYS124C, LYS166S, LYS168S, LYS208C, LYS209C, LYS214S, LYS219C, LYS225S, LYS358S, LYS361S, LYS459S, LYS489S, LYS528S, LYS57S, MET102S, MET211S, MET219S, MET257C, MET49C, MET88C, MET94C, PHE122S, PHE170S, PHE179S, PHE184S, PHE202C, PHE231S, PHE232C, PHE253C, PHE260C, PHE49S, PHE67S, PRO125C, PRO127C, PRO148C, PRO149C, PRO151C, PRO20S, PRO227S, PRO238C, PRO244C, PRO247S, PRO259C, PRO30C, PRO357S, PRO527S, PRO530S, PRO61S, PRO79C, PRO7C, PRO93C, PRO96S, SER128C, SER173S, SER201C, SER204C, SER217S, SER238S, SER41C, SER45S, SER46S, SER84S, SER8C, THR113C, THR180S, THR18C, THR21C, THR229S, THR22S, THR232S, THR256C, THR258C, THR27C, THR355S, THR360S, THR39C, THR455S, THR47C, THR68S, THR76S, TRP11C, TRP237C, TRP254C, TRP340S, TRP370S, TRP460S, TRP86C, TYR183S, TYR191S, TYR205S, TYR240S, TYR251S, TYR261C, TYR31C, TYR341S, TYR359S, TYR44C, VAL117S, VAL120C, VAL130S, VAL163S, VAL171S, VAL17S, VAL183C, VAL18S, VAL213S, VAL233S, VAL234S, VAL235C, VAL239C, VAL531S, VAL548S, VAL89C, VAL9C