3RFZ

crystal structure of the fimd usher bound to its cognate fimc:fimh substrate

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 159
  • Norm. En. per Res.: -3.92
• Hub Node: A(2)

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	-70.2501	-15.0243	-542.485	-627.7595	376	28	5	24730	3	33	34
A-C	-210.1552	15.5324	-428.653	-623.2758	159	27	14	18287	0	6	11
B-C	-19.663	-64.8841	-235.944	-320.4912	123	17	6	10450	4	28	29
B-E	0.0	0.0	-0.0017	-0.0017	2	0	0	2	0	1	0
C-E	-10.1779	0.0	-33.269	-43.4469	30	6	0	1562	0	2	2
D-E	-76.603	-11.636	-561.476	-649.7151	374	31	5	25426	2	32	31
D-F	-200.1178	5.8151	-416.72	-611.0227	164	26	15	18268	0	6	11
E-F	-48.8811	-86.6915	-232.836	-368.4086	119	20	6	10847	5	29	26

Interface residues

• A-B: ALA106A, ALA10A, ALA122A, ALA150A, ALA165A, ALA18A, ALA247A, ALA25A, ALA292B, ALA293B, ALA343B, ALA445B, ALA519B, ALA524B, ALA550B, ALA572B, ALA574B, ALA590B, ALA624B, ALA635B, ALA63A, ALA6A, ALA705B, ALA714B, ARG110B, ARG125B, ARG132A, ARG166A, ARG178B, ARG215B, ARG250B, ARG330B, ARG339B, ARG570B, ARG60A, ARG629B, ARG709B, ARG712B, ARG737B, ARG92A, ARG98A, ASN135A, ASN136A, ASN138A, ASN143B, ASN145B, ASN147A, ASN149B, ASN151A, ASN152A, ASN165B, ASN180B, ASN186B, ASN19A, ASN202B, ASN232B, ASN23A, ASN243B, ASN271B, ASN277B, ASN295B, ASN29A, ASN33A, ASN342B, ASN419B, ASN41B, ASN428B, ASN475B, ASN522B, ASN529B, ASN539B, ASN552B, ASN554B, ASN588B, ASN600B, ASN601B, ASN627B, ASN634B, ASN636B, ASN670B, ASN688B, ASN70A, ASN711B, ASN7A, ASN96A, ASP100A, ASP105B, ASP140A, ASP141A, ASP153A, ASP167A, ASP220B, ASP226B, ASP229B, ASP241B, ASP242B, ASP247B, ASP274B, ASP36B, ASP37A, ASP446B, ASP514B, ASP527B, ASP546B, ASP581B, ASP671B, CYS187A, GLN108B, GLN109B, GLN143A, GLN167B, GLN199B, GLN224B, GLN249B, GLN265B, GLN270B, GLN324B, GLN32A, GLN344B, GLN345B, GLN41A, GLN430B, GLN485B, GLN516B, GLN518B, GLN547B, GLN568B, GLN59A, GLN607B, GLN647B, GLN667B, GLN689B, GLU206B, GLU50A, GLU526B, GLU687B, GLU707B, GLU710B, GLU89A, GLY107B, GLY123A, GLY126B, GLY148B, GLY14A, GLY15A, GLY16A, GLY221B, GLY225B, GLY230B, GLY244A, GLY251B, GLY294B, GLY297B, GLY31A, GLY341B, GLY42B, GLY520B, GLY591B, GLY594B, GLY65A, GLY738B, GLY73A, GLY79A, GLY8A, HIS45A, HIS559B, HIS571B, ILE11A, ILE130A, ILE13A, ILE181A, ILE201B, ILE231B, ILE275B, ILE528B, ILE555B, ILE645B, LEU107A, LEU109A, LEU125A, LEU141B, LEU172A, LEU183A, LEU245B, LEU24A, LEU322B, LEU34A, LEU38A, LEU422B, LEU431B, LEU476B, LEU521B, LEU532B, LEU551B, LEU589B, LEU58A, LEU602B, LEU626B, LEU648B, LEU669B, LEU68A, LEU702B, LYS101A, LYS121A, LYS480B, LYS483B, LYS4A, LYS76A, MET244B, MET548B, MET578B, PHE142A, PHE144A, PHE233B, PHE252B, PHE43A, PHE525B, PHE557B, PHE71A, PHE84A, PRO102A, PRO104A, PRO111A, PRO12A, PRO173A, PRO180A, PRO182A, PRO246B, PRO26A, PRO321B, PRO49A, PRO556B, PRO668B, PRO703B, PRO83A, PRO85A, PRO91A, SER113A, SER114A, SER124A, SER139A, SER147B, SER150B, SER159B, SER178A, SER17A, SER184B, SER190A, SER240B, SER246A, SER248B, SER249A, SER278B, SER296B, SER319B, SER340B, SER39A, SER501B, SER503B, SER533B, SER535B, SER558B, SER573B, SER575B, SER577B, SER579B, SER603B, SER605B, SER62A, SER640B, SER642B, SER69A, SER72A, SER78A, SER80A, SER81A, SER88A, SER97A, THR110A, THR134A, THR171A, THR182B, THR184A, THR223B, THR245A, THR253A, THR267B, THR279B, THR40A, THR46B, THR487B, THR489B, THR497B, THR51A, THR523B, THR531B, THR537B, THR53A, THR57A, THR587B, THR595B, THR5A, THR621B, THR625B, THR672B, THR690B, THR706B, THR74A, THR86A, THR87A, THR90A, THR99A, THR9A, TRP204B, TRP530B, TRP541B, TRP569B, TYR108A, TYR137A, TYR149A, TYR161B, TYR163B, TYR21A, TYR222B, TYR273B, TYR276B, TYR291B, TYR317B, TYR338B, TYR38B, TYR43B, TYR449B, TYR474B, TYR499B, TYR507B, TYR55A, TYR576B, TYR593B, TYR604B, TYR623B, TYR628B, TYR639B, TYR649B, TYR64A, TYR704B, TYR708B, TYR77A, TYR82A, VAL105A, VAL106B, VAL112A, VAL118A, VAL128A, VAL145A, VAL151B, VAL170A, VAL179A, VAL20A, VAL22A, VAL266B, VAL27A, VAL28A, VAL30A, VAL320B, VAL35A, VAL36A, VAL553B, VAL592B, VAL606B, VAL674B, VAL692B, VAL713B, VAL730B, VAL75A, VAL93A, VAL94A
• A-C: ALA106C, ALA165A, ALA165C, ALA188A, ALA195C, ALA213A, ALA218A, ALA21C, ALA242A, ALA254A, ALA3C, ALA6C, ALA89C, ARG110C, ARG166A, ARG176A, ARG188C, ARG8C, ASN101C, ASN164C, ASN191C, ASN192A, ASN211A, ASN24C, ASN255A, ASN25C, ASN267A, ASN28C, ASN29A, ASN86C, ASP162A, ASP167A, ASP174A, ASP192C, ASP26C, ASP94C, CYS161A, CYS187A, GLN104C, GLN191A, GLN19C, GLN224A, GLN269A, GLN279A, GLN32A, GLU100C, GLU154C, GLU38C, GLU62C, GLY116A, GLY117A, GLY159A, GLY160A, GLY194A, GLY194C, GLY199A, GLY1C, GLY266A, GLY273A, GLY31A, GLY5C, ILE107C, ILE108C, ILE111C, ILE181A, ILE190C, ILE271A, ILE272A, ILE90C, LEU103C, LEU105C, LEU155C, LEU166C, LEU172A, LEU183A, LEU193A, LEU196C, LEU197A, LEU20C, LEU225A, LEU250A, LEU252A, LEU4C, LEU98C, LYS112C, LYS189A, LYS88C, LYS95C, LYS97C, MET85C, MET93C, PHE209A, PHE215A, PHE276A, PRO157A, PRO173A, PRO180A, PRO182A, PRO26A, PRO91C, SER109C, SER164A, SER190A, SER198A, SER214A, SER216A, SER239A, SER270A, SER29C, SER92C, SER96C, THR102C, THR151C, THR153C, THR158A, THR169A, THR171A, THR184A, THR189C, THR197C, THR212A, THR23C, THR253A, THR275A, THR30C, THR64C, THR7C, THR99C, TRP36C, TRP84C, TYR114C, TYR175A, TYR186A, TYR193C, TYR195A, TYR196A, TYR256A, TYR278A, TYR31C, VAL118A, VAL152C, VAL155A, VAL156A, VAL161C, VAL163A, VAL168A, VAL170A, VAL179A, VAL185A, VAL221A, VAL223A, VAL268A, VAL274A, VAL277A, VAL27A, VAL28A, VAL2C, VAL30A, VAL87C
• B-C: ALA118C, ALA121C, ALA13C, ALA21C, ALA56C, ALA70C, ALA714B, ALA721B, ALA729B, ALA731B, ALA768B, ALA782B, ARG116C, ARG562B, ARG66C, ARG712B, ARG748B, ASN28C, ASN63C, ASN718B, ASN723B, ASN728B, ASN72C, ASN732B, ASN784B, ASP125C, ASP192C, ASP45C, ASP564B, ASP69C, ASP716B, ASP722B, ASP725B, ASP727B, ASP783B, GLN109B, GLN126C, GLN15C, GLN17C, GLN19C, GLN34C, GLN786B, GLN823B, GLN827B, GLU100C, GLU27C, GLU62C, GLU687B, GLU710B, GLY14C, GLY46C, GLY5C, GLY767B, GLY779B, HIS559B, ILE33C, ILE49C, ILE67C, ILE780B, ILE90C, LEU120C, LEU122C, LEU132B, LEU20C, LEU32C, LEU54C, LEU561B, LEU65C, LEU68C, LEU715B, LEU720B, LEU726B, LEU753B, LEU754B, LEU789B, LEU824B, LEU825B, LYS119C, LYS16C, LYS44C, LYS566B, LYS58C, LYS60C, LYS61C, LYS685B, LYS752B, LYS88C, MET57C, MET755B, MET769B, MET93C, PHE55C, PHE766B, PRO117C, PRO123C, PRO124C, PRO129B, PRO12C, PRO52C, PRO53C, SER35C, SER563B, SER565B, SER790B, THR23C, THR51C, THR64C, THR717B, THR719B, TRP36C, TYR11C, TYR148C, TYR193C, TYR43B, TYR788B, VAL18C, VAL22C, VAL50C, VAL713B, VAL724B, VAL730B, VAL781B, VAL787B
• B-E: SER425B, TRP696E
• C-E: ALA157C, ALA795E, ALA812E, ARG160C, ARG833E, ASN156C, ASN184C, ASN813E, CYS832E, GLN815E, GLU773E, GLU831E, GLY158C, GLY796E, ILE185C, LEU177C, LEU794E, LEU816E, LYS797E, PRO793E, PRO817E, PRO818E, SER183C, SER774E, THR159C, THR186C, TYR814E, VAL161C, VAL798E, VAL811E
• D-E: ALA106D, ALA10D, ALA122D, ALA150D, ALA18D, ALA247D, ALA25D, ALA292E, ALA293E, ALA343E, ALA445E, ALA524E, ALA550E, ALA572E, ALA574E, ALA590E, ALA624E, ALA63D, ALA6D, ALA705E, ALA714E, ARG110E, ARG125E, ARG132D, ARG166D, ARG178E, ARG215E, ARG250E, ARG330E, ARG339E, ARG494E, ARG570E, ARG60D, ARG629E, ARG709E, ARG712E, ARG737E, ARG92D, ARG98D, ASN112E, ASN135D, ASN136D, ASN138D, ASN143E, ASN145E, ASN147D, ASN149E, ASN151D, ASN152D, ASN165E, ASN180E, ASN186E, ASN19D, ASN202E, ASN232E, ASN23D, ASN243E, ASN271E, ASN277E, ASN295E, ASN29D, ASN33D, ASN342E, ASN40E, ASN41E, ASN428E, ASN475E, ASN522E, ASN529E, ASN539E, ASN552E, ASN554E, ASN588E, ASN600E, ASN601E, ASN627E, ASN634E, ASN636E, ASN670E, ASN688E, ASN711E, ASN7D, ASN96D, ASP100D, ASP105E, ASP140D, ASP141D, ASP153D, ASP167D, ASP174D, ASP220E, ASP226E, ASP229E, ASP241E, ASP242E, ASP247E, ASP274E, ASP36E, ASP37D, ASP514E, ASP527E, ASP546E, ASP581E, ASP671E, CYS187D, GLN108E, GLN109E, GLN143D, GLN167E, GLN199E, GLN224E, GLN249E, GLN265E, GLN270E, GLN324E, GLN32D, GLN344E, GLN345E, GLN41D, GLN430E, GLN485E, GLN516E, GLN518E, GLN547E, GLN568E, GLN59D, GLN607E, GLN647E, GLN667E, GLN689E, GLU206E, GLU50D, GLU526E, GLU687E, GLU707E, GLU710E, GLU89D, GLY107E, GLY123D, GLY126E, GLY148E, GLY14D, GLY15D, GLY16D, GLY221E, GLY225E, GLY230E, GLY244D, GLY251E, GLY294E, GLY297E, GLY31D, GLY341E, GLY42E, GLY520E, GLY591E, GLY594E, GLY65D, GLY738E, GLY73D, GLY79D, GLY8D, HIS160E, HIS45D, HIS559E, HIS571E, ILE11D, ILE130D, ILE13D, ILE181D, ILE201E, ILE231E, ILE275E, ILE528E, ILE52D, ILE555E, ILE645E, LEU107D, LEU109D, LEU125D, LEU172D, LEU183D, LEU245E, LEU24D, LEU322E, LEU323E, LEU34D, LEU38D, LEU39E, LEU422E, LEU431E, LEU476E, LEU521E, LEU532E, LEU551E, LEU589E, LEU58D, LEU602E, LEU626E, LEU669E, LEU68D, LEU702E, LYS101D, LYS121D, LYS480E, LYS483E, LYS4D, LYS76D, MET244E, MET44E, MET548E, MET578E, PHE142D, PHE144D, PHE228E, PHE233E, PHE252E, PHE43D, PHE525E, PHE557E, PHE71D, PHE84D, PRO102D, PRO104D, PRO111D, PRO12D, PRO173D, PRO180D, PRO182D, PRO246E, PRO26D, PRO321E, PRO49D, PRO556E, PRO668E, PRO703E, PRO83D, PRO85D, PRO91D, SER113D, SER114D, SER124D, SER139D, SER147E, SER150E, SER159E, SER178D, SER17D, SER184E, SER190D, SER240E, SER246D, SER248E, SER249D, SER278E, SER296E, SER319E, SER340E, SER39D, SER501E, SER503E, SER533E, SER535E, SER558E, SER573E, SER575E, SER577E, SER579E, SER603E, SER605E, SER62D, SER640E, SER69D, SER72D, SER78D, SER80D, SER81D, SER88D, SER97D, THR110D, THR134D, THR171D, THR182E, THR184D, THR223E, THR245D, THR253D, THR267E, THR279E, THR40D, THR46E, THR487E, THR489E, THR497E, THR523E, THR531E, THR537E, THR53D, THR57D, THR587E, THR595E, THR5D, THR625E, THR672E, THR690E, THR706E, THR74D, THR86D, THR87D, THR90D, THR99D, THR9D, TRP204E, TRP530E, TRP541E, TRP569E, TYR108D, TYR137D, TYR149D, TYR161E, TYR163E, TYR21D, TYR222E, TYR273E, TYR276E, TYR291E, TYR317E, TYR338E, TYR38E, TYR43E, TYR449E, TYR473E, TYR474E, TYR499E, TYR507E, TYR55D, TYR576E, TYR593E, TYR604E, TYR623E, TYR628E, TYR649E, TYR64D, TYR704E, TYR708E, TYR77D, TYR82D, VAL105D, VAL106E, VAL112D, VAL118D, VAL128D, VAL145D, VAL151E, VAL179D, VAL20D, VAL22D, VAL27D, VAL28D, VAL30D, VAL320E, VAL35D, VAL36D, VAL553E, VAL592E, VAL606E, VAL673E, VAL674E, VAL692E, VAL713E, VAL730E, VAL75D, VAL93D, VAL94D
• D-F: ALA106F, ALA165D, ALA165F, ALA195F, ALA213D, ALA218D, ALA21F, ALA242D, ALA254D, ALA3F, ALA6F, ALA89F, ARG110F, ARG166D, ARG176D, ARG188F, ARG8F, ASN101F, ASN164F, ASN191F, ASN192D, ASN211D, ASN24F, ASN255D, ASN25F, ASN267D, ASN28F, ASN29D, ASN86F, ASP162D, ASP167D, ASP174D, ASP192F, ASP26F, ASP94F, CYS161D, CYS187D, GLN104F, GLN191D, GLN19F, GLN224D, GLN269D, GLN279D, GLN32D, GLU100F, GLU154F, GLU163F, GLU38F, GLU62F, GLY116D, GLY117D, GLY159D, GLY160D, GLY194D, GLY194F, GLY199D, GLY1F, GLY222D, GLY241D, GLY266D, GLY273D, GLY31D, GLY5F, ILE107F, ILE108F, ILE111F, ILE181D, ILE190F, ILE271D, ILE272D, ILE90F, LEU103F, LEU105F, LEU155F, LEU162F, LEU166F, LEU172D, LEU183D, LEU193D, LEU196F, LEU197D, LEU20F, LEU225D, LEU250D, LEU252D, LEU4F, LEU98F, LYS112F, LYS189D, LYS88F, LYS95F, LYS97F, MET85F, MET93F, PHE209D, PHE215D, PHE276D, PRO157D, PRO173D, PRO180D, PRO182D, PRO198F, PRO26D, PRO91F, SER109F, SER164D, SER190D, SER198D, SER214D, SER216D, SER239D, SER270D, SER29F, SER92F, SER96F, THR102F, THR151F, THR153F, THR158D, THR169D, THR171D, THR184D, THR189F, THR197F, THR200D, THR212D, THR23F, THR253D, THR275D, THR30F, THR64F, THR7F, THR99F, TRP36F, TRP84F, TYR114F, TYR175D, TYR186D, TYR193F, TYR195D, TYR196D, TYR256D, TYR278D, TYR31F, VAL118D, VAL152F, VAL155D, VAL156D, VAL161F, VAL163D, VAL168D, VAL170D, VAL179D, VAL185D, VAL221D, VAL223D, VAL268D, VAL274D, VAL277D, VAL27D, VAL28D, VAL2F, VAL30D, VAL87F
• E-F: ALA118F, ALA121F, ALA21F, ALA56F, ALA70F, ALA714E, ALA721E, ALA729E, ALA731E, ALA768E, ALA782E, ARG116F, ARG562E, ARG66F, ARG712E, ARG748E, ASN63F, ASN718E, ASN723E, ASN728E, ASN72F, ASN732E, ASN784E, ASP125F, ASP192F, ASP564E, ASP69F, ASP716E, ASP722E, ASP725E, ASP727E, ASP783E, GLN126F, GLN15F, GLN17F, GLN19F, GLN34F, GLN786E, GLN822E, GLN823E, GLN827E, GLU27F, GLU62F, GLU687E, GLU710E, GLY46F, GLY5F, GLY767E, GLY779E, GLY785E, HIS559E, ILE128E, ILE33F, ILE49F, ILE67F, ILE780E, ILE90F, LEU120F, LEU122F, LEU132E, LEU20F, LEU32F, LEU54F, LEU561E, LEU65F, LEU68F, LEU715E, LEU720E, LEU726E, LEU753E, LEU754E, LEU789E, LEU824E, LEU825E, LYS119F, LYS16F, LYS44F, LYS566E, LYS58F, LYS60F, LYS61F, LYS752E, LYS88F, MET57F, MET755E, MET769E, PHE48F, PHE55F, PHE745E, PHE766E, PRO117F, PRO123F, PRO124F, PRO12F, PRO147F, PRO52F, PRO53F, SER35F, SER563E, SER565E, SER790E, THR23F, THR51F, THR64F, THR717E, THR719E, TRP36F, TYR11F, TYR148F, TYR193F, TYR788E, VAL18F, VAL22F, VAL50F, VAL713E, VAL724E, VAL730E, VAL781E, VAL787E