3P4S

crystal structure of menaquinol:fumarate oxidoreductase in complex with a 3-nitropropionate adduct

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 122
  • Norm. En. per Res.: -3.9287
• Hub Node: B(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-B	-142.5506	-102.1388	-611.501	-856.1904	234	32	6	26564	7	46	64
A-C	-14.4942	-18.222	-32.2355	-64.9518	24	1	0	1416	1	16	6
B-C	-75.4779	-84.2984	-319.531	-479.3073	122	19	9	12975	4	36	25
B-D	-19.8721	-27.9294	-180.644	-228.4454	83	8	1	7514	1	9	10
B-P	0.0	1.2528	-37.8789	-36.6261	21	0	1	1458	0	0	6
C-D	-61.0944	13.5986	-514.456	-561.9518	185	13	27	24205	1	11	10
C-P	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
D-N	-8.0673	3.5756	-57.5345	-62.0262	28	1	1	1997	0	1	9
D-O	0.0	0.0	-0.0219	-0.0219	5	0	0	15	0	0	0
D-P	0.0	13.7574	-65.1366	-51.3792	52	3	4	3533	0	8	9
M-N	-109.8622	-107.4926	-587.364	-804.7188	232	46	6	26029	8	51	67
M-O	-6.946	-7.1549	-19.7065	-33.8075	22	0	0	1108	1	18	7
N-O	-62.2301	-69.4813	-324.99	-456.7014	123	12	8	12865	4	34	24
N-P	-26.6551	-20.7627	-166.621	-214.0387	80	4	1	7201	1	9	11
O-P	-39.6629	4.8544	-530.78	-565.5886	182	17	26	24030	1	11	12

Interface residues

• A-B: ALA115B, ALA127A, ALA127B, ALA128A, ALA137B, ALA32B, ALA335A, ALA337A, ALA354A, ALA449A, ALA47A, ALA48A, ALA48B, ALA56A, ALA60B, ALA76B, ARG100B, ARG105A, ARG106A, ARG125B, ARG12B, ARG151A, ARG178B, ARG184B, ARG197A, ARG200A, ARG308A, ARG404A, ARG42A, ARG452A, ARG490A, ARG54B, ARG58B, ARG82B, ASN112A, ASN123B, ASN132B, ASN14B, ASN150B, ASN202A, ASN204A, ASN447A, ASN46B, ASN499A, ASP101B, ASP105B, ASP108A, ASP128B, ASP129A, ASP153A, ASP182B, ASP185B, ASP31B, ASP38B, ASP453A, ASP45B, ASP493A, ASP501A, ASP50B, CYS101A, CYS148B, CYS151B, CYS57B, CYS62B, CYS65B, CYS77B, GLN129B, GLN134B, GLN138B, GLN141A, GLN144B, GLN145A, GLN95A, GLU111B, GLU114B, GLU154A, GLU16B, GLU177A, GLU326A, GLU333A, GLU49A, GLU507A, GLU92A, GLU97A, GLU99B, GLY100A, GLY109A, GLY122B, GLY130B, GLY132A, GLY147B, GLY152B, GLY205A, GLY206A, GLY238A, GLY240A, GLY340A, GLY41B, GLY63B, GLY66B, HIS134A, HIS137A, HIS143B, HIS217B, HIS355A, HIS44A, ILE110B, ILE116B, ILE120B, ILE121B, ILE133B, ILE149B, ILE207A, ILE241A, ILE491A, ILE61B, ILE98B, LEU102B, LEU113B, LEU136A, LEU139A, LEU144A, LEU153B, LEU175B, LEU236A, LEU242A, LEU334A, LEU37B, LEU47B, LEU502A, LEU503A, LEU51B, LEU75B, LEU93B, LEU96A, LEU98A, LYS117B, LYS130A, LYS216B, LYS336A, LYS37A, LYS44B, LYS450A, LYS78B, MET106B, MET139B, MET175A, MET176A, MET243A, MET3B, MET41A, MET59B, MET93A, PHE109B, PHE126A, PHE133A, PHE140A, PHE145B, PHE146A, PHE330A, PHE498A, PHE80B, PRO102A, PRO107A, PRO118B, PRO136B, PRO147A, PRO15B, PRO215B, PRO237A, PRO307A, PRO329A, PRO40A, PRO49B, PRO90A, SER104A, SER110A, SER124B, SER143A, SER146B, SER183B, SER239A, SER35B, SER43A, SER495A, SER496A, SER52B, SER56B, SER64B, THR107B, THR126B, THR131B, THR135B, THR138A, THR142A, THR203A, THR209A, THR33B, THR34B, THR353A, THR45A, THR492A, THR494A, THR500A, THR505A, THR79B, THR91A, THR94A, TRP103A, TRP125A, TRP448A, TRP55B, TRP99A, TYR119B, TYR13B, TYR142B, TYR179B, TYR201A, TYR338A, TYR39A, TYR42B, TYR504A, TYR53B, VAL103B, VAL104B, VAL111A, VAL17B, VAL208A, VAL218B, VAL339A, VAL341A, VAL38A, VAL46A, VAL497A
• A-C: ARG105A, ARG106A, ARG4C, ASN174A, ASP100C, GLU101C, GLU177A, GLU326A, GLY178A, LYS322A, LYS3C, LYS5C, MET175A, MET176A, PHE498A, PRO107A, PRO6C, SER495A, SER496A, THR179A, THR1C, THR2C, THR494A, VAL497A
• B-C: ALA137B, ALA140B, ALA156B, ALA157B, ALA20B, ALA221B, ALA222B, ALA223B, ALA90C, ALA92B, ALA93C, ALA94B, ALA94C, ARG100B, ARG28C, ARG4C, ARG9C, ASN14B, ASN164B, ASN70B, ASN71B, ASN95B, ASN95C, ASP100C, ASP101B, ASP105B, ASP18B, ASP219B, CYS158B, CYS204B, CYS210B, GLN138B, GLN144B, GLN160B, GLN225B, GLN226B, GLU101C, GLU16B, GLU181B, GLU212B, GLU230B, GLU29C, GLU88C, GLU91B, GLU99B, GLY162B, GLY208B, GLY227B, HIS143B, HIS177B, ILE224B, ILE96C, ILE97C, ILE98B, LEU102B, LEU163B, LEU19C, LEU89C, LEU93B, LYS102C, LYS141B, LYS18C, LYS228B, LYS233B, LYS3C, LYS5C, LYS92C, LYS99C, MET103C, MET11C, MET139B, MET26C, MET67B, MET68B, PHE145B, PHE161B, PHE206B, PHE21C, PHE24C, PHE96B, PRO105C, PRO10C, PRO136B, PRO159B, PRO15B, PRO165B, PRO20C, PRO21B, PRO220B, PRO6C, PRO73B, PRO91C, PRO97B, SER13C, SER211B, THR107B, THR12C, THR135B, THR19B, THR205B, THR2C, TRP15C, TRP16C, TRP86C, TYR13B, TYR142B, TYR209B, TYR22C, TYR25C, TYR7C, VAL103B, VAL104B, VAL11B, VAL17B, VAL207B, VAL213B, VAL218B, VAL229B, VAL69B, VAL72B, VAL8C, VAL98C
• B-D: ALA115B, ALA172B, ALA193B, ALA238B, ALA85D, ARG7D, ARG81D, ASN164B, ASN196B, ASN199B, ASN2D, ASN4D, ASP105B, ASP234B, ASP88D, ASP9D, CYS204B, GLN160B, GLN194B, GLN198B, GLN225B, GLN226B, GLU10D, GLU111B, GLU114B, GLU166B, GLU230B, GLY15D, GLY162B, GLY200B, GLY227B, HIS108B, HIS80D, HIS83D, HIS84D, HIS87D, ILE110B, ILE116B, ILE168B, ILE1D, ILE224B, ILE237B, LEU113B, LEU163B, LEU195B, LEU236B, LEU89D, LYS117B, LYS228B, LYS233B, LYS241B, LYS6D, LYS90D, LYS97D, MET0D, MET192B, MET86D, PHE109B, PHE13D, PHE167B, PHE17D, PHE206B, PHE235B, PRO11D, PRO159B, PRO165B, PRO3D, PRO5D, SER112B, SER197B, SER203B, SER231B, SER232B, SER8D, THR107B, THR205B, THR239B, TRP14D, TRP202B, VAL12D, VAL201B, VAL207B, VAL229B
• B-P: ALA193B, ALA238B, ALA95P, ARG243B, GLY96P, HIS83P, HIS92P, ILE237B, ILE91P, LEU236B, LEU240B, LYS241B, LYS6P, LYS97P, PHE235B, PRO242B, PRO94P, THR239B, TRP98P, VAL93P, VAL99P
• C-D: ALA104D, ALA114C, ALA119C, ALA127C, ALA19D, ALA25D, ALA28D, ALA32C, ALA35C, ALA48C, ALA48D, ALA55C, ALA56D, ALA57C, ALA58D, ALA77C, ALA78C, ALA79C, ALA85D, ALA90C, ALA93C, ARG28C, ARG53D, ARG64D, ARG81D, ASN51C, ASN65C, ASN72C, ASP47D, ASP61C, ASP88D, CYS77D, GLN59D, GLN64C, GLU29C, GLU41C, GLU52D, GLU54C, GLY114D, GLY18D, GLY20D, GLY21D, GLY30C, GLY36D, GLY42D, GLY45C, GLY46D, GLY52C, GLY63D, GLY78D, HIS80D, HIS82C, HIS83D, HIS84D, HIS87D, HIS92D, ILE106D, ILE108C, ILE113D, ILE118D, ILE121C, ILE123C, ILE26D, ILE27D, ILE32D, ILE37D, ILE40C, ILE43C, ILE62D, ILE68C, ILE70C, ILE71C, ILE71D, ILE74C, ILE91D, LEU103D, LEU107D, LEU112C, LEU112D, LEU124C, LEU128C, LEU16D, LEU27C, LEU33D, LEU34D, LEU38D, LEU39D, LEU41D, LEU42C, LEU43D, LEU46C, LEU49C, LEU49D, LEU55D, LEU63C, LEU67D, LEU69D, LEU73C, LEU73D, LEU75D, LEU76C, LEU79D, LEU80C, LEU81C, LEU89C, LEU89D, LYS17C, LYS50C, LYS84C, LYS90D, MET11C, MET22D, MET26C, MET31D, MET70D, MET82D, MET86D, PHE100D, PHE125C, PHE17D, PHE38C, PHE44C, PHE44D, PHE47C, PHE57D, PHE59C, PHE62C, PHE66D, PHE68D, PHE87C, PRO10C, PRO29D, PRO34C, PRO40D, PRO45D, PRO53C, PRO66C, PRO74D, PRO91C, SER111C, SER13C, SER24D, SER39C, SER50D, THR108D, THR111D, THR116C, THR117D, THR120C, THR12C, THR14C, THR31C, THR75C, THR83C, THR85C, TRP113C, TRP130C, TRP14D, TRP15C, TRP16C, TRP23D, TRP37C, TRP56C, TRP76D, TRP86C, TYR129C, TYR25C, TYR51D, VAL109D, VAL110D, VAL115C, VAL115D, VAL116D, VAL117C, VAL118C, VAL122C, VAL126C, VAL30D, VAL33C, VAL35D, VAL36C, VAL54D, VAL60C, VAL69C, VAL72D
• C-P: PHE47C, VAL116P
• D-N: ALA238N, ALA95D, ARG243N, ASN196N, ASN199N, ASN4D, GLY96D, HIS83D, HIS87D, HIS92D, ILE237N, ILE91D, LEU236N, LEU240N, LYS241N, LYS6D, LYS90D, LYS97D, MET86D, PHE100D, PHE235N, PRO242N, PRO94D, SER197N, THR239N, TRP98D, VAL93D, VAL99D
• D-O: ILE118D, LYS50O, PHE47O, THR117D, VAL116D
• D-P: ALA105D, ALA105P, ARG64P, ARG7D, ARG7P, ASN2D, ASN2P, ASN4D, ASN4P, ASP9D, ASP9P, GLY114D, GLY114P, ILE106D, ILE106P, ILE113D, ILE113P, ILE118D, ILE1P, LEU112D, LEU112P, LEU16D, LEU16P, LYS6D, LYS6P, LYS97D, PHE13D, PHE13P, PHE68D, PHE68P, PRO3D, PRO3P, PRO5D, PRO5P, SER8D, SER8P, THR108D, THR108P, THR111P, THR117D, THR117P, TRP98D, TRP98P, VAL109D, VAL109P, VAL110D, VAL110P, VAL115P, VAL116D, VAL116P, VAL12D, VAL12P
• M-N: ALA115N, ALA127M, ALA127N, ALA128M, ALA137N, ALA176N, ALA32N, ALA335M, ALA337M, ALA449M, ALA47M, ALA48M, ALA48N, ALA60N, ALA76N, ARG100N, ARG105M, ARG106M, ARG125N, ARG12N, ARG151M, ARG178N, ARG184N, ARG197M, ARG200M, ARG308M, ARG327M, ARG404M, ARG42M, ARG452M, ARG490M, ARG54N, ARG58N, ARG82N, ASN123N, ASN132N, ASN14N, ASN150N, ASN202M, ASN204M, ASN447M, ASN46N, ASN499M, ASP101N, ASP105N, ASP108M, ASP128N, ASP129M, ASP153M, ASP182N, ASP185N, ASP31N, ASP38N, ASP453M, ASP45N, ASP493M, ASP501M, ASP50N, CYS101M, CYS148N, CYS151N, CYS57N, CYS62N, CYS65N, CYS77N, GLN129N, GLN134N, GLN138N, GLN141M, GLN144N, GLN145M, GLN25M, GLN57M, GLN95M, GLU111N, GLU114N, GLU154M, GLU16N, GLU177M, GLU326M, GLU333M, GLU49M, GLU507M, GLU92M, GLU97M, GLU99N, GLY100M, GLY109M, GLY122N, GLY130N, GLY132M, GLY147N, GLY152N, GLY205M, GLY206M, GLY238M, GLY240M, GLY340M, GLY41N, GLY63N, GLY66N, HIS134M, HIS137M, HIS143N, HIS217N, HIS44M, ILE110N, ILE116N, ILE120N, ILE121N, ILE133N, ILE149N, ILE207M, ILE241M, ILE491M, ILE61N, LEU102N, LEU113N, LEU136M, LEU139M, LEU144M, LEU175N, LEU236M, LEU242M, LEU334M, LEU36N, LEU37N, LEU47N, LEU502M, LEU503M, LEU51N, LEU75N, LEU93N, LEU96M, LEU98M, LYS117N, LYS130M, LYS216N, LYS336M, LYS37M, LYS44N, LYS450M, LYS78N, MET106N, MET139N, MET175M, MET176M, MET243M, MET3N, MET41M, MET59N, MET93M, PHE109N, PHE126M, PHE133M, PHE140M, PHE145N, PHE146M, PHE330M, PHE498M, PHE80N, PRO102M, PRO107M, PRO118N, PRO136N, PRO147M, PRO15N, PRO215N, PRO237M, PRO307M, PRO329M, PRO40M, PRO49N, PRO90M, SER104M, SER110M, SER124N, SER143M, SER146N, SER183N, SER239M, SER35N, SER43M, SER495M, SER496M, SER52N, SER56N, SER64N, THR107N, THR126N, THR131N, THR135N, THR138M, THR142M, THR203M, THR209M, THR33N, THR34N, THR353M, THR45M, THR492M, THR494M, THR500M, THR505M, THR79N, THR91M, THR94M, TRP103M, TRP125M, TRP448M, TRP55N, TRP99M, TYR119N, TYR142N, TYR179N, TYR201M, TYR338M, TYR39M, TYR42N, TYR504M, TYR53N, VAL103N, VAL104N, VAL111M, VAL17N, VAL208M, VAL218N, VAL339M, VAL341M, VAL38M, VAL46M, VAL497M
• M-O: ARG4O, ASN174M, ASP100O, GLU101O, GLU177M, GLU326M, GLY178M, HIS325M, LYS322M, LYS3O, LYS5O, MET176M, PHE498M, PRO107M, PRO6O, SER495M, SER496M, THR179M, THR1O, THR2O, THR494M, VAL497M
• N-O: ALA137N, ALA140N, ALA156N, ALA157N, ALA20N, ALA221N, ALA222N, ALA223N, ALA90O, ALA92N, ALA93O, ALA94N, ALA94O, ARG100N, ARG28O, ARG4O, ARG9O, ASN14N, ASN164N, ASN70N, ASN71N, ASN95N, ASN95O, ASP100O, ASP101N, ASP105N, ASP18N, ASP219N, CYS154N, CYS158N, CYS204N, CYS210N, GLN138N, GLN144N, GLN160N, GLN225N, GLN226N, GLU101O, GLU16N, GLU181N, GLU212N, GLU230N, GLU29O, GLU88O, GLU91N, GLU99N, GLY162N, GLY208N, GLY227N, HIS143N, HIS177N, HIS217N, ILE224N, ILE96O, ILE97O, ILE98N, LEU102N, LEU163N, LEU19O, LEU89O, LEU93N, LYS102O, LYS141N, LYS17O, LYS18O, LYS228N, LYS3O, LYS5O, LYS92O, LYS99O, MET103O, MET11O, MET139N, MET26O, MET68N, PHE145N, PHE161N, PHE206N, PHE21O, PHE24O, PHE96N, PRO105O, PRO136N, PRO159N, PRO15N, PRO165N, PRO20O, PRO21N, PRO220N, PRO6O, PRO73N, PRO91O, PRO97N, SER13O, SER146N, SER211N, THR107N, THR12O, THR135N, THR19N, THR205N, THR2O, TRP15O, TRP16O, TRP86O, TYR13N, TYR142N, TYR155N, TYR209N, TYR22O, TYR25O, TYR7O, VAL103N, VAL104N, VAL11N, VAL17N, VAL207N, VAL213N, VAL218N, VAL229N, VAL69N, VAL72N, VAL8O
• N-P: ALA115N, ALA193N, ALA238N, ALA85P, ARG191N, ARG7P, ARG81P, ASN164N, ASN196N, ASN199N, ASN2P, ASN4P, ASP234N, ASP88P, ASP9P, CYS204N, GLN160N, GLN194N, GLN198N, GLN225N, GLN226N, GLU10P, GLU111N, GLU114N, GLU166N, GLU190N, GLU230N, GLY15P, GLY200N, HIS108N, HIS80P, HIS83P, HIS84P, HIS87P, HIS92P, ILE116N, ILE168N, ILE1P, ILE224N, ILE237N, LEU113N, LEU163N, LEU195N, LEU236N, LEU89P, LYS117N, LYS228N, LYS233N, LYS241N, LYS6P, LYS90P, LYS97P, MET0P, MET192N, PHE13P, PHE161N, PHE167N, PHE17P, PHE206N, PHE235N, PRO11P, PRO159N, PRO165N, PRO3P, PRO5P, SER112N, SER197N, SER203N, SER231N, SER232N, SER8P, THR107N, THR205N, THR239N, TRP14P, TRP202N, VAL12P, VAL201N, VAL207N, VAL229N
• O-P: ALA104P, ALA114O, ALA119O, ALA127O, ALA19P, ALA25P, ALA28P, ALA32O, ALA35O, ALA48O, ALA48P, ALA55O, ALA56P, ALA57O, ALA58P, ALA77O, ALA78O, ALA79O, ALA85P, ALA90O, ALA93O, ARG28O, ARG53P, ARG64P, ARG81P, ASN51O, ASN65O, ASN72O, ASP47P, ASP61O, ASP88P, CYS77P, GLN59P, GLN64O, GLU29O, GLU41O, GLU52P, GLU54O, GLY114P, GLY15P, GLY18P, GLY20P, GLY21P, GLY30O, GLY36P, GLY42P, GLY45O, GLY46P, GLY52O, GLY63P, GLY78P, HIS80P, HIS82O, HIS83P, HIS84P, HIS87P, ILE108O, ILE113P, ILE118P, ILE121O, ILE123O, ILE26P, ILE27P, ILE32P, ILE37P, ILE40O, ILE43O, ILE62P, ILE68O, ILE70O, ILE71O, ILE71P, ILE74O, ILE91P, LEU103P, LEU107P, LEU112O, LEU112P, LEU124O, LEU128O, LEU16P, LEU27O, LEU33P, LEU34P, LEU38P, LEU39P, LEU41P, LEU42O, LEU43P, LEU46O, LEU49O, LEU49P, LEU55P, LEU63O, LEU67P, LEU69P, LEU73O, LEU73P, LEU75P, LEU76O, LEU79P, LEU80O, LEU81O, LEU89O, LEU89P, LYS50O, LYS84O, LYS90P, MET11O, MET22P, MET26O, MET31P, MET70P, MET82P, MET86P, PHE100P, PHE125O, PHE17P, PHE38O, PHE44O, PHE44P, PHE47O, PHE57P, PHE59O, PHE62O, PHE66P, PHE68P, PHE87O, PRO10O, PRO29P, PRO34O, PRO40P, PRO45P, PRO53O, PRO66O, PRO74P, PRO91O, SER13O, SER24P, SER39O, SER50P, THR108P, THR111P, THR116O, THR117P, THR120O, THR12O, THR14O, THR31O, THR75O, THR83O, THR85O, TRP113O, TRP130O, TRP14P, TRP15O, TRP16O, TRP23P, TRP37O, TRP56O, TRP76P, TRP86O, TYR129O, TYR25O, TYR51P, VAL109P, VAL110P, VAL115O, VAL115P, VAL116P, VAL117O, VAL118O, VAL122O, VAL126O, VAL30P, VAL33O, VAL35P, VAL36O, VAL54P, VAL60O, VAL69O, VAL72P