3PUY

crystal structure of an outward-facing mbp-maltose transporter complex bound to amp-pnp after crystal soaking of the pretranslocation state

• Total interactions analyzed: 10
• Total true interactions: 8
• Strongest Interaction:
  • Chains: G-A
  • Int. Res.: 93
  • Norm. En. per Res.: -3.8933
• Hub Node: F(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
E-F	-62.3706	-62.4796	-433.826	-558.6762	223	18	3	18536	6	49	44
E-G	-38.7802	-13.908	-187.794	-240.4822	136	11	1	8837	2	23	19
F-G	-5.08	0.8008	-924.189	-928.4682	363	25	58	43039	0	10	19
F-A	0.0	-2.9129	-0.0333	-2.9462	4	0	0	7	0	8	2
F-B	-23.821	-48.4711	-201.021	-273.3132	74	9	9	7853	5	14	16
G-A	-47.4746	-39.0192	-275.58	-362.0738	93	11	12	11411	3	20	14
G-B	-30.7213	-1.8408	-128.09	-160.6521	57	5	0	4780	0	15	3
A-B	-39.2571	-82.835	-398.21	-520.3021	212	25	5	17985	10	68	60

Interface residues

• E-F: ALA105F, ALA206E, ALA213E, ALA216E, ALA268E, ALA269E, ALA276E, ALA338E, ALA342E, ALA346E, ALA360E, ALA360F, ALA364E, ALA371E, ALA373E, ALA461F, ALA51E, ALA52E, ALA71E, ALA77E, ALA84E, ARG104F, ARG112F, ARG174F, ARG180F, ARG202F, ARG266F, ARG344E, ARG354E, ARG367E, ARG454F, ARG473F, ARG66E, ASN100E, ASN121F, ASN150E, ASN172F, ASN205E, ASN221F, ASN267E, ASN272E, ASN282E, ASN341F, ASN348F, ASN349E, ASN449F, ASN469F, ASN98F, ASP111F, ASP207E, ASP209E, ASP270F, ASP30E, ASP363E, ASP364F, ASP453F, ASP465F, ASP55E, ASP82E, GLN115F, GLN152E, GLN178F, GLN181F, GLN203F, GLN223F, GLN335E, GLN342F, GLN355E, GLN445F, GLN482F, GLN49E, GLN72E, GLN99F, GLU107F, GLU153E, GLU221E, GLU249F, GLU274E, GLU278E, GLU281E, GLU28E, GLU346F, GLU359E, GLU44E, GLU45E, GLU477F, GLU4E, GLU78E, GLY254F, GLY32E, GLY338F, GLY345F, GLY450F, GLY451F, GLY456F, GLY462F, GLY478F, GLY479F, GLY480F, GLY481F, GLY54E, GLY5E, GLY69E, GLY74E, ILE104E, ILE176F, ILE199E, ILE212E, ILE266E, ILE273F, ILE2E, ILE333E, ILE335F, ILE33E, ILE348E, ILE368E, ILE474F, ILE79E, LEU100F, LEU109F, LEU151E, LEU173F, LEU201F, LEU210F, LEU251F, LEU275E, LEU334F, LEU339F, LEU446F, LEU447F, LEU455F, LEU75E, LEU76E, LEU7E, LYS102E, LYS250F, LYS26E, LYS273E, LYS277E, LYS29E, LYS337F, LYS358F, LYS370E, LYS42E, LYS6E, LYS83E, MET148E, MET198F, MET204E, MET336E, PHE122F, PHE169E, PHE236F, PHE279E, PHE27E, PHE339E, PHE340F, PHE344F, PHE362F, PHE441F, PHE476F, PHE47E, PHE484F, PHE85E, PRO154E, PRO253F, PRO271E, PRO334E, PRO365F, PRO452F, PRO460F, PRO48E, PRO81E, SER113F, SER145E, SER184F, SER199F, SER200F, SER211E, SER252F, SER270E, SER337E, SER343F, SER352E, SER363F, SER372E, SER374E, SER73E, SER95F, SER96F, THR101F, THR119F, THR177F, THR207F, THR208E, THR256F, THR31E, THR345E, THR356E, THR366E, THR366F, THR448F, THR457F, THR458F, THR459F, THR53E, THR80E, THR97F, TRP114F, TRP340E, TYR210E, TYR211F, TYR255F, TYR283E, TYR341E, TYR463F, TYR470F, TYR70E, TYR94F, TYR99E, VAL108F, VAL175F, VAL50E
• E-G: ALA112E, ALA139G, ALA142G, ALA213E, ALA215E, ALA216E, ALA231E, ALA233G, ALA246G, ALA45G, ALA51E, ALA52E, ALA63E, ALA70G, ARG146G, ARG238G, ARG40G, ARG73G, ASN12E, ASN150E, ASN157G, ASN18E, ASN218E, ASN227E, ASN234E, ASN254G, ASN257G, ASN43G, ASP145G, ASP14E, ASP209E, ASP236E, ASP239G, ASP296E, ASP41E, ASP55E, ASP57G, ASP71G, GLN250G, GLN251G, GLN256G, GLN41G, GLN49E, GLN53G, GLN69G, GLU111E, GLU153E, GLU214E, GLU221E, GLU38E, GLU44E, GLU45E, GLU52G, GLY13E, GLY228E, GLY248G, GLY42G, GLY47G, GLY56E, HIS39E, HIS58G, ILE11E, ILE212E, ILE235E, ILE37G, ILE9E, LEU113E, LEU135G, LEU137G, LEU156G, LEU235G, LEU236G, LEU237G, LEU253G, LEU259G, LEU262E, LEU43E, LYS15E, LYS219E, LYS239E, LYS295E, LYS297E, LYS42E, LYS46E, LYS6E, MET249G, MET330E, PHE156E, PHE217E, PHE258E, PHE44G, PHE47E, PHE79G, PRO229E, PRO231G, PRO255G, PRO298E, PRO40E, PRO51G, PRO57E, PRO76G, PRO77G, PRO78G, PRO80G, SER211E, SER233E, SER234G, SER238E, SER48G, SER55G, THR237E, THR36E, THR46G, THR53E, TRP10E, TRP230E, TRP232E, TRP260G, TRP340E, TRP62E, TRP84G, TYR141G, TYR155E, TYR17E, TYR210E, TYR243G, TYR252G, TYR258G, VAL138G, VAL230G, VAL232G, VAL240G, VAL247G, VAL37E, VAL50E, VAL8E
• F-G: ALA101G, ALA107G, ALA109G, ALA111G, ALA11G, ALA133G, ALA139G, ALA142G, ALA165G, ALA171G, ALA202G, ALA216G, ALA225G, ALA246G, ALA25G, ALA264G, ALA265G, ALA266G, ALA267G, ALA26G, ALA271G, ALA281G, ALA291G, ALA2G, ALA303F, ALA310F, ALA315F, ALA326F, ALA36F, ALA36G, ALA394F, ALA402F, ALA404F, ALA432F, ALA435F, ALA43F, ALA45G, ALA475F, ALA487F, ALA488F, ALA489F, ALA491F, ALA500F, ALA502F, ALA62F, ALA64F, ALA73F, ALA88F, ALA90F, ARG114G, ARG12G, ARG146G, ARG204G, ARG283G, ARG312F, ARG318F, ARG40G, ARG60F, ARG66F, ASN287G, ASN341F, ASN413F, ASN439F, ASP145G, ASP185G, ASP397F, ASP398F, ASP483F, CYS106G, CYS388F, CYS85F, GLN129G, GLN201G, GLN250G, GLN282G, GLN307F, GLN37F, GLN482F, GLN5G, GLN99F, GLN9G, GLU149G, GLU182G, GLU229G, GLU309F, GLU346F, GLU39F, GLU401F, GLY117G, GLY124G, GLY148G, GLY161G, GLY168G, GLY169G, GLY179G, GLY261G, GLY288G, GLY292G, GLY293G, GLY296G, GLY299F, GLY313F, GLY338F, GLY345F, GLY38F, GLY390F, GLY409F, GLY47G, GLY485F, GLY499F, GLY71F, GLY74F, GLY76F, GLY98G, HIS173G, HIS17G, ILE127G, ILE151G, ILE154G, ILE15G, ILE163G, ILE170G, ILE177G, ILE184G, ILE214G, ILE220G, ILE224G, ILE227G, ILE24G, ILE274G, ILE276G, ILE27G, ILE322F, ILE331F, ILE333F, ILE335F, ILE347F, ILE374F, ILE37G, ILE386F, ILE395F, ILE431F, ILE490F, ILE494F, ILE503F, ILE87F, ILE89F, ILE99G, LEU102G, LEU121G, LEU122G, LEU126G, LEU135G, LEU137G, LEU13G, LEU140G, LEU143G, LEU147G, LEU167G, LEU172G, LEU18G, LEU19G, LEU20G, LEU210G, LEU215G, LEU21G, LEU221G, LEU236G, LEU245G, LEU253G, LEU26F, LEU272G, LEU279G, LEU280G, LEU285G, LEU289G, LEU302F, LEU305F, LEU30F, LEU311F, LEU31G, LEU320F, LEU321F, LEU323F, LEU32G, LEU334F, LEU339F, LEU33F, LEU379F, LEU387F, LEU391F, LEU392F, LEU399F, LEU41F, LEU421F, LEU422F, LEU426F, LEU429F, LEU446F, LEU486F, LEU493F, LEU496F, LEU497F, LEU49F, LEU49G, LEU501F, LEU77F, LEU80F, LEU83F, LYS10G, LYS118G, LYS123G, LYS178G, LYS295G, LYS314F, LYS337F, LYS393F, LYS424F, MET113G, MET125G, MET130G, MET249G, MET269G, MET28G, MET33G, MET34F, MET350F, MET384F, MET385F, MET389F, MET3G, MET430F, MET72F, MET75F, PHE110G, PHE115G, PHE128G, PHE131G, PHE144G, PHE14G, PHE164G, PHE181G, PHE203G, PHE219G, PHE23G, PHE263G, PHE264F, PHE278G, PHE29G, PHE330F, PHE336F, PHE340F, PHE344F, PHE411F, PHE42F, PHE434F, PHE436F, PHE438F, PHE476F, PHE484F, PHE495F, PHE78F, PHE81F, PRO116G, PRO132G, PRO152G, PRO199G, PRO213G, PRO231G, PRO273G, PRO30G, PRO324F, PRO328F, PRO382F, PRO396F, PRO410F, PRO425F, PRO428F, PRO6G, PRO70F, PRO82F, SER103G, SER136G, SER211G, SER222G, SER270G, SER329F, SER332F, SER38G, SER403F, SER433F, SER48G, SER95F, THR104G, THR105G, THR120G, THR16G, THR176G, THR183G, THR198G, THR228G, THR275G, THR290G, THR377F, THR427F, THR45F, THR46G, THR471F, THR492F, THR86F, TRP175G, TRP200G, TRP260G, TRP284G, TRP308F, TRP378F, TRP65F, TYR108G, TYR141G, TYR150G, TYR166G, TYR180G, TYR258G, TYR29F, TYR317F, TYR325F, TYR35F, TYR381F, TYR383F, TYR400F, TYR40F, TYR472F, TYR63F, TYR67F, TYR69F, TYR94F, VAL134G, VAL138G, VAL174G, VAL212G, VAL217G, VAL218G, VAL230G, VAL232G, VAL268G, VAL286G, VAL294G, VAL298F, VAL301F, VAL306F, VAL316F, VAL319F, VAL327F, VAL32F, VAL34G, VAL35G, VAL375F, VAL442F, VAL468F, VAL498F, VAL68F, VAL79F, VAL84F
• F-A: ARG139A, ASP397F, ASP398F, LYS132A
• F-B: ALA103B, ALA105B, ALA150B, ALA402F, ALA404F, ALA408F, ALA50B, ALA73B, ALA85B, ARG146B, ARG47B, ARG75B, ASN413F, ASN95B, ASP397F, ASP398F, ASP406F, GLN412F, GLU401F, GLU53B, GLU74B, GLU94B, GLY104B, GLY407F, GLY409F, GLY51B, GLY76B, GLY78B, GLY99B, HIS89B, ILE395F, ILE417F, ILE49B, LEU100B, LEU102B, LEU156B, LEU399F, LEU421F, LEU46B, LEU52B, LEU86B, LEU90B, LYS101B, LYS130B, LYS132B, LYS416F, LYS424F, MET405F, MET79B, MET96B, PHE155B, PHE415F, PHE81B, PHE98B, PRO131B, PRO152B, PRO396F, PRO410F, PRO420F, PRO71B, PRO72B, PRO88B, SER403F, SER83B, SER97B, THR147B, THR418F, TYR400F, TYR84B, TYR87B, VAL149B, VAL154B, VAL77B, VAL80B
• G-A: ALA103A, ALA133A, ALA143A, ALA150A, ALA191G, ALA192G, ALA193G, ALA197G, ALA202G, ALA291G, ALA50A, ALA73A, ALA85A, ARG114G, ARG139A, ARG146A, ARG204G, ARG47A, ARG75A, ASN163A, ASN287G, ASN95A, ASP185G, ASP195G, GLN140A, GLN201G, GLN82A, GLU159A, GLU189G, GLU190G, GLU53A, GLU74A, GLY136A, GLY137A, GLY196G, GLY288G, GLY292G, GLY293G, GLY296G, GLY51A, GLY76A, GLY78A, GLY99A, HIS89A, ILE184G, ILE49A, LEU100A, LEU102A, LEU134A, LEU156A, LEU188G, LEU194G, LEU205G, LEU207G, LEU208G, LEU210G, LEU289G, LEU46A, LEU52A, LEU86A, LEU90A, LYS101A, LYS130A, LYS132A, LYS295G, MET79A, MET96A, PHE81A, PHE98A, PRO131A, PRO152A, PRO199G, PRO209G, PRO71A, PRO72A, PRO88A, SER162A, SER186G, SER187G, SER83A, SER97A, THR147A, THR198G, THR290G, THR54A, TYR84A, TYR87A, VAL149A, VAL206G, VAL286G, VAL294G, VAL77A, VAL80A
• G-B: ALA143B, ALA2G, ALA50B, ALA73B, ALA85B, ARG12G, ARG139B, ARG146B, ARG47B, ARG66B, ARG75B, ASN163B, ASN68B, ASP158B, ASP185G, ASP69B, GLN140B, GLN5G, GLN82B, GLN9G, GLU159B, GLU53B, GLU74B, GLY136B, GLY292G, GLY296G, GLY51B, ILE49B, ILE55B, LEU52B, LEU60B, LEU86B, LYS10G, LYS11B, LYS132B, LYS295G, MET3G, MET48B, MET67B, PHE81B, PRO131B, PRO160B, PRO6G, PRO71B, PRO72B, PRO88B, SER162B, SER187G, SER83B, THR183G, THR54B, THR70B, TRP13B, TYR84B, TYR87B, VAL294G, VAL4G
• A-B: ALA133A, ALA133B, ALA166A, ALA166B, ALA167A, ALA167B, ALA197A, ALA197B, ARG129A, ARG129B, ARG139A, ARG139B, ARG141A, ARG141B, ARG169A, ARG169B, ARG173A, ARG173B, ARG178A, ARG178B, ARG286A, ARG286B, ARG330A, ARG330B, ARG351A, ARG351B, ARG47A, ARG47B, ASN163A, ASN163B, ASN312A, ASN312B, ASN326A, ASN326B, ASN332A, ASN332B, ASP158A, ASP158B, ASP165A, ASP165B, ASP193A, ASP193B, ASP333A, ASP333B, CYS40A, CYS40B, GLN122A, GLN122B, GLN138A, GLN138B, GLN140A, GLN140B, GLN171A, GLN171B, GLN194A, GLN194B, GLN305A, GLN309A, GLN309B, GLN315A, GLN315B, GLN325A, GLN325B, GLN331A, GLN331B, GLN82A, GLN82B, GLU159A, GLU159B, GLU196A, GLU196B, GLU288A, GLU288B, GLU308A, GLU308B, GLU313A, GLU313B, GLU339B, GLU368A, GLU368B, GLY136A, GLY136B, GLY137A, GLY137B, GLY232A, GLY232B, GLY235A, GLY235B, GLY311A, GLY311B, GLY36A, GLY36B, GLY370A, GLY39A, GLY39B, GLY41A, GLY41B, HIS125A, HIS125B, HIS192A, HIS192B, HIS223A, HIS223B, HIS289A, HIS289B, HIS317A, HIS317B, ILE174A, ILE174B, ILE234A, ILE234B, LEU123A, LEU123B, LEU126A, LEU126B, LEU134A, LEU134B, LEU161A, LEU161B, LEU164A, LEU164B, LEU168A, LEU168B, LEU200A, LEU200B, LEU219A, LEU219B, LEU290B, LEU291B, LEU310A, LEU310B, LEU336A, LEU336B, LYS132B, LYS181A, LYS238A, LYS238B, LYS42A, LYS42B, MET198A, MET198B, MET239A, MET239B, PHE229A, PHE229B, PHE233A, PHE233B, PHE81A, PRO160A, PRO160B, PRO218A, PRO218B, PRO237A, PRO237B, PRO287A, PRO287B, PRO292B, PRO369A, PRO369B, PRO37A, PRO37B, SER135A, SER135B, SER162A, SER162B, SER177A, SER177B, SER236A, SER236B, SER38A, SER38B, SER43A, SER43B, SER83A, SER83B, THR191A, THR191B, THR199A, THR199B, THR314A, THR314B, THR44A, THR44B, TRP13A, TRP13B, TYR222A, TYR222B, TYR329B, TYR84A, TYR84B, VAL16A, VAL16B, VAL170A, VAL170B, VAL18A, VAL18B, VAL190B, VAL195A, VAL195B, VAL306A, VAL306B, VAL307A, VAL307B, VAL328A, VAL328B, VAL334A, VAL334B, VAL335A, VAL335B, VAL35A, VAL35B, VAL371A