3JSX

x-ray crystal structure of nad(p)h: quinone oxidoreductase-1 (nqo1) bound to the coumarin-based inhibitor as1

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: E-G
  • Int. Res.: 269
  • Norm. En. per Res.: -3.5269
• 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-B	-131.6904	-69.6274	-723.589	-924.9068	266	43	17	30106	4	25	34
A-D	-14.2729	-6.7723	-90.8115	-111.8567	58	1	0	4223	0	19	17
A-F	-5.435	0.0	-15.7683	-21.2033	15	3	0	453	0	1	0
A-G	0.0	0.0	-0.0055	-0.0055	2	0	0	5	0	1	1
A-H	0.0	-3.3711	-51.9308	-55.3019	61	2	3	3611	0	20	17
B-C	-25.1062	-9.1605	-65.508	-99.7747	65	3	0	3191	0	23	24
B-D	0.0	0.0	-3.8984	-3.8984	27	0	0	521	0	0	3
B-F	0.0	7.0315	-47.6349	-40.6034	40	4	1	1632	0	15	15
B-H	-7.2223	0.0	-15.4274	-22.6497	15	3	0	471	0	1	0
C-D	-131.7875	-79.4276	-744.847	-956.0621	277	44	16	30134	5	25	35
C-E	0.0	3.5701	-62.6802	-59.1101	53	1	3	3779	0	19	13
C-G	0.0	0.0	-5.538	-5.538	6	0	0	220	0	0	0
D-E	0.0	0.0	-10.8024	-10.8024	8	0	0	362	0	0	0
D-G	0.0	-12.7596	-16.4956	-29.2552	46	0	0	1480	0	19	15
E-G	-122.1238	-89.9994	-736.605	-948.7282	269	46	16	29894	6	27	36
F-H	-130.2389	-78.3089	-737.77	-946.3178	273	49	18	30300	6	26	36

Interface residues

• A-B: ALA10B, ALA110A, ALA110B, ALA125A, ALA125B, ALA223A, ALA223B, ALA234A, ALA234B, ALA63A, ALA63B, ARG118A, ARG118B, ARG14A, ARG14B, ARG200A, ARG52A, ARG52B, ASN165A, ASN165B, ASN231A, ASN231B, ASN267A, ASN267B, ASN45A, ASN45B, ASN47A, ASN47B, ASN64A, ASN64B, ASP133A, ASP133B, ASP163A, ASP163B, ASP229A, ASP229B, ASP266A, ASP266B, ASP54A, ASP61B, CYS179A, CYS179B, GLN104A, GLN104B, GLN158A, GLN158B, GLN243A, GLN243B, GLN268A, GLN268B, GLN66A, GLN66B, GLU117A, GLU117B, GLU13A, GLU13B, GLU246B, GLY107A, GLY107B, GLY114A, GLY114B, GLY122A, GLY122B, GLY149A, GLY149B, GLY150A, GLY150B, GLY152A, GLY152B, GLY159A, GLY159B, GLY162A, GLY162B, GLY174A, GLY174B, GLY180A, GLY180B, GLY193A, GLY193B, GLY235A, GLY235B, GLY252A, GLY256A, GLY256B, GLY260A, GLY260B, HIS11A, HIS11B, HIS161A, HIS161B, HIS177A, HIS177B, HIS194A, HIS194B, HIS257A, HIS257B, HIS258A, HIS258B, ILE111A, ILE111B, ILE121A, ILE121B, ILE160A, ILE160B, ILE167A, ILE167B, ILE171A, ILE171B, ILE175A, ILE175B, ILE192A, ILE263A, ILE263B, ILE49A, ILE49B, ILE50A, ILE50B, LEU103A, LEU103B, LEU112A, LEU112B, LEU157A, LEU157B, LEU168A, LEU168B, LEU176A, LEU176B, LEU227A, LEU227B, LEU230A, LEU230B, LEU237A, LEU237B, LEU253B, LEU259A, LEU259B, LEU41A, LEU41B, LEU59B, LYS113A, LYS113B, LYS134B, LYS239A, LYS239B, LYS240B, LYS247B, LYS250A, LYS250B, LYS261A, LYS261B, LYS53A, LYS53B, MET131A, MET131B, MET154A, MET154B, MET164A, MET164B, MET238A, MET238B, PHE101A, PHE106A, PHE106B, PHE116A, PHE116B, PHE120A, PHE120B, PHE124A, PHE124B, PHE137A, PHE137B, PHE178A, PHE178B, PHE17A, PHE17B, PHE181B, PHE228A, PHE228B, PHE232A, PHE232B, PHE236A, PHE236B, PHE251A, PHE251B, PHE46A, PHE46B, PHE65A, PHE65B, PRO102A, PRO102B, PRO109A, PRO109B, PRO136A, PRO136B, PRO170A, PRO170B, PRO224A, PRO224B, PRO264A, PRO264B, PRO48A, PRO48B, PRO62A, PRO62B, PRO68A, PRO68B, SER12A, SER12B, SER151A, SER151B, SER153A, SER153B, SER156A, SER156B, SER16A, SER16B, SER173A, SER173B, SER191A, SER191B, SER225A, SER225B, SER226A, SER226B, SER254A, SER254B, SER262A, SER262B, SER51A, SER51B, THR127A, THR148A, THR15A, THR15B, THR195A, THR265A, THR265B, TRP105A, TRP105B, TRP115A, TRP115B, TRP169A, TRP169B, TYR126A, TYR126B, TYR128A, TYR128B, TYR132A, TYR132B, TYR155A, TYR155B, TYR190A, TYR190B, TYR42A, TYR42B, TYR67A, TYR67B, VAL108A, VAL108B, VAL119A, VAL119B, VAL166A, VAL166B, VAL242B, VAL255A, VAL255B
• A-D: ALA43A, ALA43D, ALA74D, ALA86A, ALA86D, ARG118A, ARG118D, ARG52A, ARG52D, ASN45A, ASN45D, ASN47A, ASN47D, ASP40A, ASP54A, ASP54D, ASP83A, ASP83D, GLU70D, GLU77D, GLY57A, GLY57D, GLY78D, HIS79A, HIS79D, ILE49A, ILE55A, ILE55D, ILE84A, ILE84D, LEU41A, LEU59D, LEU80A, LEU80D, LYS53A, LYS53D, LYS58D, LYS60D, LYS89D, LYS90A, MET44A, MET44D, PHE46A, PHE46D, PHE65D, PRO48A, PRO62D, PRO82A, PRO82D, SER51A, SER51D, SER81A, SER81D, THR56A, THR56D, TYR42A, VAL85A, VAL85D
• A-F: ALA234F, ASN231F, GLN233F, GLY149A, GLY150A, GLY193A, GLY235F, HIS194A, MET154A, PHE232F, PHE236F, PRO196A, SER151A, SER191A, THR195A
• A-G: ARG14A, LYS247G
• A-H: ALA197A, ALA197H, ALA199A, ALA199H, ARG200A, ARG200H, ARG210A, ARG210H, ASP198A, ASP198H, GLN187A, GLN187H, GLN202A, GLN202H, GLU205A, GLU205H, GLY150A, GLY150H, GLY152A, GLY152H, GLY193A, GLY193H, GLY206A, GLY206H, HIS194A, HIS194H, ILE192A, ILE192H, ILE201A, ILE201H, ILE203A, ILE203H, LEU188A, LEU188H, LEU204A, LEU204H, LYS209A, LYS209H, LYS270A, LYS270H, MET154A, MET154H, MET21A, PRO196A, PRO196H, SER151A, SER151H, SER153A, SER153H, SER191A, SER191H, THR148A, THR148H, THR189A, THR189H, THR195A, THR195H, TRP207A, TRP207H, TYR190A, TYR190H
• B-C: ALA43B, ALA43C, ALA86B, ALA86C, ARG118B, ARG14B, ARG14C, ARG52B, ASN45B, ASN45C, ASN47B, ASN47C, ASP40B, ASP40C, ASP54B, ASP83B, ASP83C, GLU13C, GLU23B, GLU23C, GLU38B, GLU38C, GLY57B, GLY57C, HIS11C, HIS79B, ILE111B, ILE55B, ILE84B, LEU41B, LEU41C, LEU59B, LEU80B, LYS22B, LYS22C, LYS30B, LYS30C, LYS53B, LYS53C, LYS58B, LYS58C, LYS89B, LYS90B, LYS90C, MET44B, MET44C, PHE46B, PHE46C, PRO48B, PRO48C, PRO82B, PRO82C, SER12C, SER39C, SER51B, SER81B, THR15C, THR56B, THR56C, TYR19B, TYR19C, TYR42C, VAL36B, VAL37B, VAL85B
• B-D: ALA43B, ALA43D, ALA63D, ARG14B, ARG14D, ARG52B, ARG52D, ASN45B, ASN45D, ASN47B, ASN47D, GLU13B, ILE111B, ILE49B, ILE49D, LYS53B, LYS53D, MET44D, PHE46B, PHE65D, PRO48B, PRO48D, PRO62D, SER12B, SER51D, TYR42B, TYR42D
• B-F: ALA129B, ALA129F, ALA69F, ASN231B, ASN231F, ASP244B, ASP244F, ASP61B, ASP61F, GLN233B, GLN233F, GLN243F, GLU241F, GLU70F, LEU73B, LEU73F, LYS240B, LYS240F, LYS247B, LYS60B, LYS60F, LYS76B, LYS76F, MET131B, MET131F, PHE178B, PHE178F, PHE232B, PHE232F, PHE236B, PHE236F, PRO68B, PRO68F, THR127B, TYR126B, TYR126F, TYR128B, TYR128F, VAL72B, VAL72F
• B-H: ALA234B, ASN231B, GLN233B, GLY149H, GLY150H, GLY193H, GLY235B, HIS194H, MET154H, PHE232B, PHE236B, PRO196H, SER151H, SER191H, THR195H
• C-D: ALA10C, ALA110C, ALA110D, ALA125C, ALA125D, ALA130C, ALA223C, ALA223D, ALA234C, ALA234D, ALA63C, ALA63D, ARG118C, ARG118D, ARG14C, ARG14D, ARG200D, ARG52C, ARG52D, ASN165C, ASN165D, ASN231C, ASN231D, ASN267C, ASN267D, ASN45C, ASN45D, ASN47C, ASN47D, ASN64C, ASN64D, ASP133C, ASP133D, ASP163C, ASP163D, ASP229C, ASP229D, ASP266C, ASP266D, ASP54C, ASP61D, CYS179C, CYS179D, GLN104C, GLN104D, GLN158C, GLN158D, GLN233C, GLN243C, GLN243D, GLN268C, GLN268D, GLN66C, GLN66D, GLU117C, GLU117D, GLU13C, GLU13D, GLU246C, GLU246D, GLY107C, GLY107D, GLY114C, GLY114D, GLY122C, GLY122D, GLY149C, GLY149D, GLY150C, GLY150D, GLY152C, GLY152D, GLY159C, GLY159D, GLY162C, GLY162D, GLY174C, GLY174D, GLY180C, GLY180D, GLY193C, GLY193D, GLY235C, GLY235D, GLY252C, GLY256C, GLY256D, GLY260C, GLY260D, HIS11C, HIS11D, HIS161C, HIS161D, HIS177C, HIS177D, HIS194C, HIS194D, HIS257C, HIS257D, HIS258C, HIS258D, ILE111C, ILE111D, ILE121C, ILE121D, ILE160C, ILE160D, ILE167C, ILE167D, ILE171C, ILE171D, ILE175C, ILE175D, ILE192C, ILE192D, ILE263C, ILE263D, ILE49C, ILE49D, ILE50C, ILE50D, LEU103C, LEU103D, LEU112C, LEU112D, LEU157C, LEU157D, LEU168C, LEU168D, LEU176C, LEU176D, LEU227C, LEU227D, LEU230C, LEU230D, LEU237C, LEU237D, LEU253C, LEU253D, LEU259C, LEU259D, LEU41C, LEU41D, LEU59C, LEU59D, LYS113C, LYS113D, LYS134C, LYS134D, LYS239C, LYS239D, LYS240C, LYS240D, LYS247D, LYS250C, LYS250D, LYS261C, LYS261D, LYS53C, LYS53D, MET131C, MET131D, MET154C, MET154D, MET164C, MET164D, MET238C, MET238D, PHE101C, PHE101D, PHE106C, PHE106D, PHE116C, PHE116D, PHE120C, PHE120D, PHE124C, PHE124D, PHE137C, PHE137D, PHE178C, PHE178D, PHE17C, PHE17D, PHE181C, PHE228C, PHE228D, PHE232C, PHE232D, PHE236C, PHE236D, PHE251C, PHE251D, PHE46C, PHE46D, PHE65C, PHE65D, PRO102C, PRO102D, PRO109C, PRO109D, PRO136C, PRO136D, PRO170C, PRO170D, PRO224C, PRO224D, PRO264C, PRO264D, PRO48C, PRO48D, PRO62C, PRO62D, PRO68C, PRO68D, SER12C, SER12D, SER151C, SER151D, SER153C, SER153D, SER156C, SER156D, SER16C, SER16D, SER173C, SER173D, SER191C, SER191D, SER225C, SER225D, SER226C, SER226D, SER254C, SER254D, SER262C, SER262D, SER51C, SER51D, THR127C, THR127D, THR148D, THR15C, THR15D, THR195D, THR265C, THR265D, TRP105C, TRP105D, TRP115C, TRP115D, TRP169C, TRP169D, TYR126C, TYR126D, TYR128C, TYR128D, TYR132C, TYR132D, TYR155C, TYR155D, TYR190C, TYR190D, TYR42C, TYR42D, TYR67C, TYR67D, VAL108C, VAL108D, VAL119C, VAL119D, VAL166C, VAL166D, VAL242C, VAL242D, VAL255C, VAL255D
• C-E: ALA197C, ALA197E, ALA199C, ALA199E, ARG200C, ARG200E, ASP198C, ASP198E, GLN187C, GLN187E, GLN202C, GLN202E, GLU205C, GLU205E, GLY150C, GLY150E, GLY152C, GLY152E, GLY193E, GLY206C, GLY206E, HIS194C, HIS194E, ILE192C, ILE192E, ILE201C, ILE201E, ILE203C, ILE203E, LEU188C, LEU188E, LEU204C, LEU204E, LYS209C, LYS209E, LYS270C, LYS270E, PRO196C, PRO196E, SER151C, SER151E, SER153C, SER153E, SER191C, SER191E, THR189C, THR189E, THR195C, THR195E, TRP207C, TRP207E, TYR190C, TYR190E
• C-G: ASN231G, GLN233G, GLY193C, HIS194C, PHE232G, PHE236G
• D-E: ASN231D, GLN233D, GLY193E, HIS194E, PHE232D, PHE236D, PRO196E, THR195E
• D-G: ALA234D, ALA234G, ALA63D, ALA63G, ALA69D, ALA69G, ASN231D, ASN231G, ASN64D, ASN64G, ASP229D, ASP229G, ASP61D, ASP61G, GLN233D, GLN233G, GLN66D, GLN66G, GLU241D, GLU241G, GLU70D, GLU70G, GLY122G, LEU237D, LEU59D, LEU59G, LEU73D, LYS239D, LYS239G, LYS240D, LYS240G, LYS60D, LYS60G, LYS76D, PHE232D, PHE232G, PHE236D, PRO62D, PRO62G, PRO68D, PRO68G, TYR126G, TYR128D, TYR128G, VAL72D, VAL72G
• E-G: ALA10E, ALA10G, ALA110E, ALA110G, ALA125E, ALA125G, ALA223E, ALA223G, ALA234E, ALA234G, ALA63E, ALA63G, ARG118E, ARG118G, ARG14E, ARG14G, ARG52E, ARG52G, ASN165E, ASN165G, ASN231E, ASN231G, ASN267G, ASN45E, ASN45G, ASN47E, ASN47G, ASN64E, ASN64G, ASP133E, ASP133G, ASP163E, ASP163G, ASP229E, ASP229G, ASP266E, ASP266G, ASP54G, ASP61E, ASP61G, CYS179E, CYS179G, GLN104E, GLN104G, GLN158E, GLN158G, GLN243E, GLN243G, GLN268E, GLN268G, GLN66E, GLN66G, GLU117E, GLU117G, GLU13E, GLU13G, GLU246E, GLU246G, GLY107E, GLY107G, GLY114E, GLY114G, GLY122E, GLY122G, GLY149E, GLY149G, GLY150E, GLY150G, GLY152E, GLY152G, GLY159E, GLY159G, GLY162E, GLY162G, GLY174E, GLY174G, GLY180E, GLY180G, GLY193E, GLY193G, GLY235E, GLY235G, GLY252E, GLY256E, GLY256G, GLY260E, GLY260G, HIS11E, HIS11G, HIS161E, HIS161G, HIS177E, HIS177G, HIS194E, HIS194G, HIS257E, HIS257G, HIS258E, HIS258G, ILE111E, ILE111G, ILE121E, ILE121G, ILE160E, ILE160G, ILE167E, ILE167G, ILE171E, ILE171G, ILE175E, ILE175G, ILE263E, ILE263G, ILE49E, ILE49G, ILE50E, ILE50G, LEU103E, LEU103G, LEU112E, LEU112G, LEU157E, LEU157G, LEU168E, LEU168G, LEU176E, LEU176G, LEU227E, LEU227G, LEU230E, LEU230G, LEU237E, LEU237G, LEU253E, LEU253G, LEU259E, LEU259G, LEU41E, LEU41G, LEU59E, LEU59G, LYS113E, LYS113G, LYS134E, LYS239E, LYS239G, LYS240G, LYS247E, LYS247G, LYS250E, LYS250G, LYS261E, LYS261G, LYS53E, LYS53G, MET131E, MET131G, MET154E, MET154G, MET164E, MET164G, MET238E, MET238G, PHE101G, PHE106E, PHE106G, PHE116E, PHE116G, PHE120E, PHE120G, PHE124E, PHE124G, PHE137E, PHE137G, PHE178E, PHE178G, PHE17E, PHE17G, PHE181E, PHE181G, PHE222G, PHE228E, PHE228G, PHE232E, PHE232G, PHE236E, PHE236G, PHE251E, PHE251G, PHE46E, PHE46G, PHE65E, PHE65G, PRO102E, PRO102G, PRO109E, PRO109G, PRO136E, PRO136G, PRO170E, PRO170G, PRO224E, PRO224G, PRO264E, PRO264G, PRO48E, PRO48G, PRO62E, PRO62G, PRO68E, PRO68G, SER12E, SER12G, SER151E, SER151G, SER153E, SER153G, SER156E, SER156G, SER16E, SER16G, SER173E, SER173G, SER191E, SER191G, SER225E, SER225G, SER226E, SER226G, SER254E, SER254G, SER262E, SER262G, SER51E, SER51G, THR127E, THR127G, THR15E, THR15G, THR265E, THR265G, TRP105E, TRP105G, TRP115E, TRP115G, TRP169E, TRP169G, TYR126E, TYR126G, TYR128E, TYR128G, TYR132E, TYR132G, TYR155E, TYR155G, TYR190G, TYR42E, TYR42G, TYR67E, TYR67G, VAL108E, VAL108G, VAL119E, VAL119G, VAL166E, VAL166G, VAL242E, VAL255E, VAL255G
• F-H: ALA10H, ALA110F, ALA110H, ALA125F, ALA125H, ALA223F, ALA223H, ALA234F, ALA234H, ALA63F, ALA63H, ARG118F, ARG118H, ARG14F, ARG14H, ARG52F, ARG52H, ASN165F, ASN165H, ASN231F, ASN231H, ASN267F, ASN45F, ASN45H, ASN47F, ASN47H, ASN64F, ASN64H, ASP133F, ASP133H, ASP163F, ASP163H, ASP229F, ASP229H, ASP244H, ASP266F, ASP266H, ASP54F, ASP61F, ASP61H, CYS179F, CYS179H, GLN104F, GLN104H, GLN158F, GLN158H, GLN243F, GLN243H, GLN268F, GLN268H, GLN66F, GLN66H, GLU117F, GLU117H, GLU13F, GLU13H, GLU246F, GLU246H, GLY107F, GLY107H, GLY114F, GLY114H, GLY122F, GLY122H, GLY149F, GLY149H, GLY150F, GLY150H, GLY152F, GLY152H, GLY159F, GLY159H, GLY162F, GLY162H, GLY174F, GLY174H, GLY180F, GLY180H, GLY193F, GLY193H, GLY235F, GLY235H, GLY252F, GLY256F, GLY256H, GLY260F, GLY260H, HIS11F, HIS11H, HIS161F, HIS161H, HIS177F, HIS177H, HIS194F, HIS194H, HIS257F, HIS257H, HIS258F, HIS258H, ILE111F, ILE111H, ILE121F, ILE121H, ILE160F, ILE160H, ILE167F, ILE167H, ILE171F, ILE171H, ILE175F, ILE175H, ILE192F, ILE192H, ILE263F, ILE263H, ILE49F, ILE49H, ILE50F, ILE50H, LEU103F, LEU103H, LEU112F, LEU112H, LEU157F, LEU157H, LEU168F, LEU168H, LEU176F, LEU176H, LEU227F, LEU227H, LEU230F, LEU230H, LEU237F, LEU237H, LEU253F, LEU253H, LEU259F, LEU259H, LEU41F, LEU41H, LEU59H, LYS113F, LYS113H, LYS134H, LYS239F, LYS239H, LYS240F, LYS240H, LYS247F, LYS247H, LYS249H, LYS250F, LYS250H, LYS261F, LYS261H, LYS53F, LYS53H, MET131F, MET131H, MET154F, MET154H, MET164F, MET164H, MET238F, MET238H, PHE101F, PHE101H, PHE106F, PHE106H, PHE116F, PHE116H, PHE120F, PHE120H, PHE124F, PHE124H, PHE137F, PHE137H, PHE178F, PHE178H, PHE17F, PHE17H, PHE181F, PHE181H, PHE228F, PHE228H, PHE232F, PHE232H, PHE236F, PHE236H, PHE251F, PHE251H, PHE46F, PHE46H, PHE65F, PHE65H, PRO102F, PRO102H, PRO109F, PRO109H, PRO136F, PRO136H, PRO170F, PRO170H, PRO224F, PRO224H, PRO264F, PRO264H, PRO48F, PRO48H, PRO62F, PRO62H, PRO68F, PRO68H, SER12F, SER12H, SER151F, SER151H, SER153F, SER153H, SER156F, SER156H, SER16F, SER16H, SER173F, SER173H, SER191F, SER191H, SER225F, SER225H, SER226F, SER226H, SER254F, SER254H, SER262F, SER262H, SER51F, SER51H, THR127F, THR127H, THR15F, THR15H, THR265F, THR265H, TRP105F, TRP105H, TRP115F, TRP115H, TRP169F, TRP169H, TYR126F, TYR126H, TYR128F, TYR128H, TYR132F, TYR132H, TYR155F, TYR155H, TYR190H, TYR42F, TYR42H, TYR67F, TYR67H, VAL108F, VAL108H, VAL119F, VAL119H, VAL166F, VAL166H, VAL242F, VAL242H, VAL255F, VAL255H