2F1O

crystal structure of nqo1 with dicoumarol

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 271
  • Norm. En. per Res.: -3.6574
• Hub Node: A(5)

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-C	-153.7881	-84.8864	-752.484	-991.1586	271	49	19	30873	5	26	36
A-D	-5.3342	7.4404	-46.9418	-44.8356	56	1	0	2500	0	24	14
A-E	-5.2896	-23.0536	-20.8369	-49.1801	48	0	0	1783	1	24	23
A-G	0.0	0.0	-0.0006	-0.0006	3	0	0	2	0	1	2
A-H	0.0	-6.1179	-9.3662	-15.4841	19	0	0	481	0	11	10
B-C	0.0	2.535	-43.4448	-40.9098	53	3	0	2660	0	26	15
B-D	-124.81	-86.428	-731.324	-942.562	266	43	18	30055	5	23	34
B-G	0.0	4.2943	-32.5855	-28.2912	30	5	0	1876	0	10	9
B-H	-8.4303	-3.4737	-26.7797	-38.6837	18	2	0	1214	0	3	3
C-D	-12.5973	9.1585	0.2829	-3.156	19	14	0	446	0	4	5
C-G	-6.7209	-28.2649	-28.1533	-63.1391	20	6	1	1302	2	9	7
D-G	-11.6002	-3.7121	-29.287	-44.5993	19	1	1	1275	0	3	3
D-H	0.0	0.0	-0.3719	-0.3719	9	0	0	71	0	2	1
E-F	-147.9554	-78.5924	-736.22	-962.7679	271	54	17	30760	6	27	38
G-H	-128.482	-87.4357	-755.736	-971.6537	271	43	15	30437	6	25	34

Interface residues

• A-C: ALA10A, ALA110A, ALA110C, ALA125A, ALA125C, ALA223A, ALA223C, ALA234A, ALA234C, ALA63A, ALA63C, ARG118A, ARG118C, ARG14A, ARG14C, ARG200A, ARG200C, ARG52A, ARG52C, ASN165A, ASN165C, ASN231A, ASN231C, ASN267A, ASN267C, ASN45A, ASN45C, ASN47A, ASN47C, ASN64A, ASN64C, ASP133A, ASP133C, ASP163A, ASP163C, ASP229A, ASP229C, ASP266A, ASP266C, ASP54A, CYS179A, CYS179C, GLN104A, GLN104C, GLN158A, GLN158C, GLN233A, GLN243A, GLN243C, GLN268A, GLN268C, GLN66A, GLN66C, GLU117A, GLU117C, GLU13A, GLU13C, GLU246A, GLU246C, GLU70A, GLY107A, GLY107C, GLY114A, GLY114C, GLY122A, GLY122C, GLY149A, GLY149C, GLY150A, GLY150C, GLY152A, GLY152C, GLY159A, GLY159C, GLY162A, GLY162C, GLY174A, GLY174C, GLY180A, GLY180C, GLY193A, GLY193C, GLY235A, GLY235C, GLY256A, GLY256C, GLY260A, GLY260C, HIS11A, HIS11C, HIS161A, HIS161C, HIS177A, HIS177C, HIS194A, HIS194C, HIS257A, HIS257C, HIS258A, HIS258C, ILE111A, ILE111C, ILE121A, ILE121C, ILE160A, ILE160C, ILE167A, ILE167C, ILE171A, ILE171C, ILE175A, ILE175C, ILE192A, ILE192C, ILE263A, ILE263C, ILE49A, ILE49C, ILE50A, ILE50C, LEU103A, LEU103C, LEU112A, LEU112C, LEU157A, LEU157C, LEU168A, LEU168C, LEU176A, LEU176C, LEU227A, LEU227C, LEU230A, LEU230C, LEU237A, LEU237C, LEU253A, LEU253C, LEU259A, LEU259C, LEU41A, LEU41C, LEU59A, LEU59C, LYS113A, LYS113C, LYS134A, LYS134C, LYS239A, LYS239C, LYS240A, LYS240C, LYS247C, LYS250A, LYS250C, LYS261A, LYS261C, LYS53A, LYS53C, MET131A, MET131C, MET154A, MET154C, MET164A, MET164C, MET238A, MET238C, PHE101A, PHE101C, PHE106A, PHE106C, PHE116A, PHE116C, PHE120A, PHE120C, PHE124A, PHE124C, PHE137A, PHE137C, PHE178A, PHE178C, PHE17A, PHE17C, PHE228A, PHE228C, PHE232A, PHE232C, PHE236A, PHE236C, PHE251A, PHE251C, PHE46A, PHE46C, PHE65A, PHE65C, PRO102A, PRO102C, PRO109A, PRO109C, PRO136A, PRO136C, PRO170A, PRO170C, PRO224A, PRO224C, PRO264A, PRO264C, PRO48A, PRO48C, PRO62A, PRO62C, PRO68A, PRO68C, SER12A, SER12C, SER151A, SER151C, SER153A, SER153C, SER156A, SER156C, SER16A, SER16C, SER173A, SER173C, SER191A, SER191C, SER225A, SER225C, SER226A, SER226C, SER254A, SER254C, SER262A, SER262C, SER51A, SER51C, THR127A, THR15A, THR15C, THR195C, THR265A, THR265C, TRP105A, TRP105C, TRP115A, TRP115C, TRP169A, TRP169C, TYR126A, TYR126C, TYR128A, TYR128C, TYR132A, TYR132C, TYR155A, TYR155C, TYR42A, TYR42C, TYR67A, TYR67C, VAL108A, VAL108C, VAL119A, VAL119C, VAL166A, VAL166C, VAL242A, VAL242C, VAL255A, VAL255C
• A-D: ALA43A, ALA43D, ALA63A, ALA86A, ALA86D, ARG118A, ARG118D, ARG14A, ARG14D, ARG52A, ARG52D, ASN45A, ASN45D, ASN47A, ASN47D, ASP40A, ASP54D, ASP83A, ASP83D, GLU23A, GLU38A, GLY57D, HIS79D, ILE49A, ILE55D, ILE84A, ILE84D, LEU41A, LEU59D, LEU80D, LYS22A, LYS30D, LYS53A, LYS53D, LYS58A, LYS58D, LYS89D, LYS90D, MET44A, MET44D, PHE46A, PHE46D, PRO62A, PRO82A, PRO82D, SER51A, SER51D, SER81A, SER81D, THR56A, THR56D, TYR19A, TYR42A, TYR42D, VAL37D, VAL85D
• A-E: ALA129E, ALA130E, ALA93A, ALA93E, ALA94A, ALA94E, ARG138A, ARG138E, ARG3A, ARG3E, ARG4A, ASN213A, ASN231E, ASP133E, ASP95A, ASP95E, GLN182E, GLN233E, GLU123E, GLU77A, GLU92A, GLU92E, GLY135E, GLY2A, GLY33A, LYS134A, LYS134E, LYS140A, LYS140E, LYS141E, LYS239E, LYS31A, LYS32A, LYS76A, LYS76E, LYS89A, PHE137E, PRO136E, PRO224E, SER139A, SER139E, SER225E, SER226E, THR127E, TRP215A, TRP215E, VAL1A, VAL1E
• A-G: ARG14A, PRO196G, THR15A
• A-H: ALA20A, ALA234H, ALA24A, ALA26A, ALA27A, ALA28A, GLN233H, GLU205A, GLU23A, GLU241H, ILE201A, LEU204A, LYS208A, LYS22A, LYS239H, LYS240H, LYS30A, LYS31A, TYR19A
• B-C: ALA43B, ALA43C, ALA86B, ALA86C, ARG118B, ARG118C, ARG14B, ARG52B, ARG52C, ASN45B, ASN45C, ASN47B, ASN47C, ASP40B, ASP40C, ASP54C, ASP83B, ASP83C, GLU87C, GLY57B, GLY57C, HIS79C, ILE49B, ILE55C, ILE84B, ILE84C, LEU41B, LEU41C, LEU59C, LEU80C, LYS30C, LYS53B, LYS53C, LYS58B, LYS58C, LYS89C, LYS90C, MET44B, MET44C, PHE46B, PHE46C, PRO82B, PRO82C, SER51B, SER51C, SER81B, SER81C, THR56B, THR56C, TYR19B, TYR42B, VAL37C, VAL85C
• B-D: ALA10B, ALA10D, ALA110B, ALA110D, ALA125B, ALA125D, ALA223B, ALA223D, ALA234B, ALA234D, ALA63B, ALA63D, ARG118B, ARG118D, ARG14B, ARG14D, ARG200D, ARG52B, ARG52D, ASN165B, ASN165D, ASN231B, ASN231D, ASN267B, ASN267D, ASN45B, ASN45D, ASN47B, ASN47D, ASN64B, ASN64D, ASP133B, ASP133D, ASP163B, ASP163D, ASP229B, ASP229D, ASP266B, ASP266D, ASP61B, CYS179B, CYS179D, GLN104B, GLN104D, GLN158B, GLN158D, GLN233B, GLN243B, GLN243D, GLN268B, GLN268D, GLN66B, GLN66D, GLU117B, GLU117D, GLU13B, GLU13D, GLU246B, GLY107B, GLY107D, GLY114B, GLY114D, GLY122B, GLY122D, GLY149B, GLY149D, GLY150B, GLY150D, GLY152B, GLY152D, GLY159B, GLY159D, GLY162B, GLY162D, GLY174B, GLY174D, GLY180B, GLY180D, GLY193B, GLY193D, GLY235B, GLY235D, GLY256B, GLY256D, GLY260B, GLY260D, HIS11B, HIS11D, HIS161B, HIS161D, HIS177B, HIS177D, HIS194B, HIS194D, HIS257B, HIS257D, HIS258B, HIS258D, ILE111B, ILE111D, ILE121B, ILE121D, ILE160B, ILE160D, ILE167B, ILE167D, ILE171B, ILE171D, ILE175B, ILE175D, ILE263B, ILE263D, ILE49B, ILE49D, ILE50B, ILE50D, LEU103B, LEU103D, LEU112B, LEU112D, LEU157B, LEU157D, LEU168B, LEU168D, LEU176B, LEU176D, LEU227B, LEU227D, LEU230B, LEU230D, LEU237B, LEU237D, LEU253B, LEU253D, LEU259B, LEU259D, LEU41B, LEU41D, LEU59B, LYS113B, LYS113D, LYS134B, LYS134D, LYS239B, LYS239D, LYS240D, LYS247B, LYS247D, LYS250B, LYS250D, LYS261B, LYS261D, LYS53B, LYS53D, MET131B, MET131D, MET154B, MET154D, MET164B, MET164D, MET238B, MET238D, PHE101B, PHE101D, PHE106B, PHE106D, PHE116B, PHE116D, PHE120B, PHE120D, PHE124B, PHE124D, PHE137B, PHE137D, PHE178B, PHE178D, PHE17B, PHE17D, PHE181B, PHE228B, PHE228D, PHE232B, PHE232D, PHE236B, PHE236D, PHE251B, PHE251D, PHE46B, PHE46D, PHE65B, PHE65D, PRO102B, PRO102D, PRO109B, PRO109D, PRO136B, PRO136D, PRO170B, PRO170D, PRO224B, PRO224D, PRO264B, PRO264D, PRO48B, PRO48D, PRO62B, PRO62D, PRO68B, PRO68D, SER12B, SER12D, SER151B, SER151D, SER153B, SER153D, SER156B, SER156D, SER16B, SER16D, SER173B, SER173D, SER191B, SER191D, SER225B, SER225D, SER226B, SER226D, SER254B, SER254D, SER262B, SER262D, SER51B, SER51D, THR127B, THR127D, THR15B, THR15D, THR265B, THR265D, TRP105B, TRP105D, TRP115B, TRP115D, TRP169B, TRP169D, TYR126B, TYR126D, TYR128B, TYR128D, TYR132B, TYR132D, TYR155B, TYR155D, TYR42B, TYR42D, TYR67B, TYR67D, VAL108B, VAL108D, VAL119B, VAL119D, VAL166B, VAL166D, VAL242B, VAL255B, VAL255D
• B-G: ALA197B, ALA197G, ARG14B, ARG14G, ARG200B, ARG200G, ASP198B, ASP198G, GLN202B, GLU13B, GLU13G, GLU205B, ILE201B, ILE201G, LEU204B, LEU204G, PHE17B, PHE17G, PRO196B, PRO196G, SER12B, SER12G, SER16B, SER16G, THR15B, THR15G, THR195B, THR195G, TYR19B, TYR19G
• B-H: ALA197B, ALA199B, ALA63H, ARG200B, ARG52H, ASN64H, ASP198B, ASP61H, GLY193B, HIS194B, ILE192B, LEU59H, LYS60H, PHE65H, PRO196B, PRO62H, SER191B, THR195B
• C-D: ALA43C, ARG52C, ARG52D, ASN45C, ASN45D, ASN47C, ASN47D, ILE49C, ILE49D, LYS53C, LYS53D, MET44C, MET44D, PHE46C, PHE46D, SER51C, SER51D, TYR42C, TYR42D
• C-G: ALA197G, ALA199G, ALA63C, ARG200G, ARG52C, ASN64C, ASP198G, ASP61C, GLN202G, GLU205G, GLU70C, GLY57C, ILE201G, ILE203G, LEU59C, LYS58C, LYS60C, PRO196G, PRO62C, THR195G
• D-G: ALA197G, ALA199G, ALA63D, ARG200G, ARG52D, ASN64D, ASP198G, ASP61D, GLN66D, GLY193G, HIS194G, ILE192G, LEU59D, LYS60D, PHE65D, PRO196G, PRO62D, SER191G, THR195G
• D-H: ASN64D, ASN64H, ASP61D, GLN233D, GLN233H, GLN66H, LYS58D, LYS58H, PHE232D
• E-F: ALA10E, ALA10F, ALA110E, ALA110F, ALA125E, ALA125F, ALA223E, ALA223F, ALA234E, ALA234F, ALA63E, ALA63F, ARG118E, ARG118F, ARG14E, ARG14F, ARG200E, ARG52E, ARG52F, ASN165E, ASN165F, ASN231E, ASN231F, ASN267E, ASN267F, ASN45E, ASN45F, ASN47E, ASN47F, ASN64E, ASN64F, ASP133E, ASP133F, ASP163E, ASP163F, ASP229E, ASP229F, ASP266E, ASP266F, ASP61E, ASP61F, CYS179E, CYS179F, GLN104E, GLN104F, GLN158E, GLN158F, GLN233E, GLN233F, GLN243E, GLN243F, GLN268E, GLN268F, GLN66E, GLN66F, GLU117E, GLU117F, GLU13E, GLU13F, GLU246E, GLU246F, GLU70F, GLY107E, GLY107F, GLY114E, GLY114F, GLY122E, GLY122F, GLY149E, GLY149F, GLY150E, GLY150F, GLY152E, GLY152F, GLY159E, GLY159F, GLY162E, GLY162F, GLY174E, GLY174F, GLY180E, GLY180F, GLY193E, GLY193F, GLY235E, GLY235F, GLY256E, GLY256F, GLY260E, GLY260F, HIS11E, HIS11F, HIS161E, HIS161F, HIS177E, HIS177F, HIS194E, HIS194F, HIS257E, HIS257F, HIS258E, HIS258F, ILE111E, ILE111F, ILE121E, ILE121F, ILE160E, ILE160F, ILE167E, ILE167F, ILE171E, ILE171F, ILE175E, ILE175F, ILE192E, ILE192F, ILE263E, ILE263F, ILE49E, ILE49F, ILE50E, ILE50F, LEU103E, LEU103F, LEU112E, LEU112F, LEU157E, LEU157F, LEU168E, LEU168F, LEU176E, LEU176F, LEU227E, LEU227F, LEU230E, LEU230F, LEU237E, LEU237F, LEU253E, LEU253F, LEU259E, LEU259F, LEU41E, LEU41F, LEU59F, LYS113E, LYS113F, LYS134E, LYS134F, LYS239E, LYS239F, LYS240E, LYS247E, LYS247F, LYS250E, LYS250F, LYS261E, LYS261F, LYS53E, LYS53F, MET131E, MET131F, MET154E, MET154F, MET164E, MET164F, MET238E, MET238F, PHE101E, PHE106E, PHE106F, PHE116E, PHE116F, PHE120E, PHE120F, PHE124F, PHE137E, PHE137F, PHE178E, PHE178F, PHE17E, PHE17F, PHE228E, PHE228F, PHE232E, PHE232F, PHE236E, PHE236F, PHE251E, PHE251F, PHE46E, PHE46F, PHE65E, PHE65F, PRO102E, PRO102F, PRO109E, PRO109F, PRO136E, PRO136F, PRO170E, PRO170F, PRO224E, PRO224F, PRO264E, PRO264F, PRO48E, PRO48F, PRO62E, PRO62F, PRO68E, PRO68F, SER12E, SER12F, SER151E, SER151F, SER153E, SER153F, SER156E, SER156F, SER16E, SER16F, SER173E, SER173F, SER191E, SER191F, SER225E, SER225F, SER226E, SER226F, SER254E, SER254F, SER262E, SER262F, SER51E, SER51F, THR127E, THR127F, THR15E, THR15F, THR265E, THR265F, TRP105E, TRP105F, TRP115E, TRP115F, TRP169E, TRP169F, TYR126E, TYR126F, TYR128E, TYR128F, TYR132E, TYR132F, TYR155E, TYR155F, TYR190F, TYR42E, TYR42F, TYR67E, TYR67F, VAL108E, VAL108F, VAL119E, VAL119F, VAL166E, VAL166F, VAL242E, VAL242F, VAL255E, VAL255F
• G-H: ALA10G, ALA10H, ALA110G, ALA110H, ALA125G, ALA125H, ALA223G, ALA223H, ALA234G, ALA234H, ALA63G, ALA63H, ARG118G, ARG118H, ARG14G, ARG14H, ARG52G, ARG52H, ASN165G, ASN165H, ASN18H, ASN231G, ASN231H, ASN267G, ASN267H, ASN45G, ASN45H, ASN47G, ASN47H, ASN64G, ASN64H, ASP133G, ASP133H, ASP163G, ASP163H, ASP229G, ASP229H, ASP266G, ASP266H, CYS179G, CYS179H, GLN104G, GLN104H, GLN158G, GLN158H, GLN243G, GLN243H, GLN268G, GLN268H, GLN66G, GLN66H, GLU117G, GLU117H, GLU13G, GLU13H, GLU246G, GLU246H, GLY107G, GLY107H, GLY114G, GLY114H, GLY122G, GLY122H, GLY149G, GLY149H, GLY150G, GLY150H, GLY152G, GLY152H, GLY159G, GLY159H, GLY162G, GLY162H, GLY174G, GLY174H, GLY180G, GLY180H, GLY193G, GLY193H, GLY235G, GLY235H, GLY252H, GLY256G, GLY256H, GLY260G, GLY260H, HIS11G, HIS11H, HIS161G, HIS161H, HIS177G, HIS177H, HIS194G, HIS194H, HIS257G, HIS257H, HIS258G, HIS258H, ILE111G, ILE111H, ILE121G, ILE121H, ILE160G, ILE160H, ILE167G, ILE167H, ILE171G, ILE171H, ILE175G, ILE175H, ILE192G, ILE192H, ILE263G, ILE263H, ILE49G, ILE49H, ILE50G, ILE50H, LEU103G, LEU103H, LEU112G, LEU112H, LEU157G, LEU157H, LEU168G, LEU168H, LEU176G, LEU176H, LEU227G, LEU227H, LEU230G, LEU230H, LEU237G, LEU237H, LEU253G, LEU253H, LEU259G, LEU259H, LEU41G, LEU41H, LEU59G, LEU59H, LYS113G, LYS113H, LYS134G, LYS134H, LYS239G, LYS239H, LYS240G, LYS240H, LYS247G, LYS247H, LYS250G, LYS250H, LYS261G, LYS261H, LYS53G, LYS53H, MET131G, MET131H, MET154G, MET154H, MET164G, MET164H, MET238G, MET238H, PHE101G, PHE101H, PHE106G, PHE106H, PHE116G, PHE116H, PHE120G, PHE120H, PHE124G, PHE124H, PHE137G, PHE137H, PHE178G, PHE178H, PHE17G, PHE17H, PHE181G, PHE228G, PHE228H, PHE232G, PHE232H, PHE236G, PHE236H, PHE251G, PHE251H, PHE46G, PHE46H, PHE65G, PHE65H, PRO102G, PRO102H, PRO109G, PRO109H, PRO136G, PRO136H, PRO170G, PRO170H, PRO224G, PRO224H, PRO264G, PRO264H, PRO48G, PRO48H, PRO62G, PRO62H, PRO68G, PRO68H, SER12G, SER12H, SER151G, SER151H, SER153G, SER153H, SER156G, SER156H, SER16G, SER16H, SER173G, SER173H, SER191G, SER191H, SER225G, SER225H, SER226G, SER226H, SER254G, SER254H, SER262G, SER262H, SER51G, SER51H, THR127G, THR15G, THR15H, THR265G, THR265H, TRP105G, TRP105H, TRP115G, TRP115H, TRP169G, TRP169H, TYR126G, TYR126H, TYR128G, TYR128H, TYR132G, TYR132H, TYR155G, TYR155H, TYR190G, TYR42G, TYR42H, TYR67G, TYR67H, VAL108G, VAL108H, VAL119G, VAL119H, VAL166G, VAL166H, VAL242G, VAL242H, VAL255G, VAL255H