3Q3M

toluene 4 monooxygenase hd complex with inhibitor 4-bromobenzoate

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 112
  • Norm. En. per Res.: -5.1793
• Hub Node: A(6)

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	-258.013	-50.4988	-1422.96	-1731.4718	339	55	17	50205	6	83	95
A-C	-75.7456	-72.847	-431.488	-580.0807	112	21	12	16057	3	42	37
A-E	-80.1595	-52.4037	-488.79	-621.3532	161	17	21	19174	4	62	47
A-D	0.0	-12.9549	-80.7786	-93.7335	59	3	10	3866	0	22	8
A-F	0.0	0.0	-0.4915	-0.4915	9	0	0	66	0	2	1
A-H	-13.2191	15.0321	-48.9448	-47.1317	38	7	1	2206	4	18	18
B-D	0.0	0.0	-0.5214	-0.5214	9	0	0	70	0	2	1
B-F	-16.2314	-37.9917	-97.6979	-151.921	64	6	1	4759	2	10	17
B-H	-33.6292	-18.485	-47.9225	-100.0367	36	6	0	2144	2	20	13
E-D	-16.3402	-1.646	-48.4881	-66.4743	36	3	1	2146	4	18	18
E-F	-42.134	-28.3614	-43.1581	-113.6535	31	6	0	1980	4	22	13
D-F	-227.597	-43.4271	-1421.41	-1692.4341	335	39	17	49627	6	84	94
D-G	-77.0725	-62.8486	-427.423	-567.3441	112	22	12	15917	3	42	37
D-H	-76.7751	-49.7856	-480.231	-606.7917	159	19	20	18978	3	64	47

Interface residues

• A-B: ALA101A, ALA106A, ALA107A, ALA115A, ALA120A, ALA127A, ALA137B, ALA143B, ALA145B, ALA157B, ALA158A, ALA15A, ALA161A, ALA167B, ALA169A, ALA16B, ALA171A, ALA172A, ALA185A, ALA209B, ALA2A, ALA467A, ALA67A, ALA69A, ARG104B, ARG10B, ARG113A, ARG116A, ARG124A, ARG126B, ARG136A, ARG14A, ARG153A, ARG160A, ARG161B, ARG169B, ARG183A, ARG187B, ARG200B, ARG233A, ARG260B, ARG264A, ARG30B, ARG32A, ARG424A, ARG453A, ARG59B, ARG63A, ARG6A, ARG81B, ASN102B, ASN123A, ASN125A, ASN150B, ASN165A, ASN17A, ASN37B, ASN38B, ASN446A, ASN449A, ASN52B, ASN84B, ASP107B, ASP133A, ASP152A, ASP156A, ASP158B, ASP177A, ASP178A, ASP184A, ASP230A, ASP257B, ASP26B, ASP440A, ASP48B, ASP66A, ASP70B, ASP88B, ASP8A, ASP99B, CYS131B, CYS149A, CYS151B, CYS152B, GLN100B, GLN133B, GLN139A, GLN140B, GLN141A, GLN141B, GLN154A, GLN155B, GLN197B, GLN206B, GLN27A, GLN401A, GLN443A, GLN445A, GLN458A, GLN474A, GLN57B, GLN62A, GLN87B, GLN90B, GLN95B, GLU103B, GLU104A, GLU105B, GLU111A, GLU11A, GLU134A, GLU147A, GLU172B, GLU184B, GLU186B, GLU188B, GLU191B, GLU193B, GLU201B, GLU204B, GLU24B, GLU25A, GLU26A, GLU42A, GLU44B, GLU45A, GLU465A, GLU477A, GLU478A, GLU4B, GLU57A, GLU64A, GLU91B, GLY103A, GLY110A, GLY112A, GLY122A, GLY130A, GLY138A, GLY182A, GLY183B, GLY198B, GLY466A, GLY472A, GLY89B, HIS130B, HIS137A, HIS146A, HIS14B, HIS163A, HIS165B, HIS171B, HIS174A, HIS185B, HIS33B, HIS447A, HIS4A, ILE148B, ILE153B, ILE170A, ILE179A, ILE180A, ILE27B, ILE476A, ILE61A, LEU125B, LEU128B, LEU12A, LEU135A, LEU140A, LEU142A, LEU154B, LEU15B, LEU160B, LEU163B, LEU173B, LEU175B, LEU182B, LEU199B, LEU202B, LEU207B, LEU28A, LEU292B, LEU32B, LEU41A, LEU45B, LEU464A, LEU468A, LEU53B, LEU78B, LEU85B, LEU97B, LYS119A, LYS150A, LYS151A, LYS173A, LYS192B, LYS205B, LYS21B, LYS31B, LYS469A, LYS56B, LYS65A, LYS6B, LYS7A, LYS7B, MET114A, MET126A, MET131A, MET132A, MET134B, MET142B, MET203B, MET33A, MET399A, MET3A, MET448A, MET471A, MET479A, MET51B, MET86B, MET9B, PHE101B, PHE117A, PHE129A, PHE129B, PHE143A, PHE144A, PHE155A, PHE175A, PHE176A, PHE210B, PHE29A, PHE3B, PHE437A, PHE473A, PHE98B, PRO121A, PRO124B, PRO145A, PRO194B, PRO20A, PRO22B, PRO30A, PRO42B, PRO441A, PRO47B, PRO50B, PRO56A, PRO5A, PRO8B, SER118A, SER123B, SER135B, SER136B, SER13B, SER146B, SER149B, SER159B, SER164A, SER174B, SER187A, SER21A, SER23B, SER29B, SER34A, SER35B, SER41B, SER46B, SER475A, SER49B, SER54A, SER5B, SER60A, SER92B, SER96B, THR109A, THR11B, THR128A, THR13A, THR147B, THR156B, THR164B, THR166B, THR16A, THR170B, THR176B, THR181A, THR19A, THR208B, THR24A, THR340A, THR36B, THR463A, THR53A, THR82B, TRP12B, TRP157A, TRP159A, TRP162B, TRP18A, TRP190B, TRP196B, TRP289B, TRP43B, TRP54B, TRP9A, TYR105A, TYR10A, TYR127B, TYR138B, TYR148A, TYR162A, TYR168B, TYR22A, TYR25B, TYR34B, TYR426A, TYR444A, TYR470A, TYR55A, TYR55B, TYR58A, TYR58B, TYR70A, TYR80B, TYR82A, TYR83B, TYR97A, VAL102A, VAL108A, VAL139B, VAL188A, VAL23A, VAL28B, VAL442A, VAL59A, VAL79B, VAL94B
• A-C: ALA3C, ALA44C, ALA8C, ALA9C, ARG368A, ARG371A, ARG384A, ARG41C, ARG424A, ARG42C, ARG53C, ARG56C, ASN379A, ASN398A, ASN40C, ASN413A, ASN449A, ASN73C, ASP13C, ASP374A, ASP386A, ASP410A, ASP411A, ASP452A, ASP79C, CYS372A, CYS38C, GLN17C, GLU11C, GLU378A, GLU391A, GLU415A, GLU420A, GLU76C, GLY334A, GLY406A, GLY409A, GLY429A, HIS329A, HIS332A, HIS37C, HIS427A, HIS55C, HIS7C, ILE376A, ILE402A, ILE414A, ILE450A, ILE78C, LEU15C, LEU18C, LEU327A, LEU387A, LEU393A, LEU404A, LEU425A, LEU455A, LYS12C, LYS33C, LYS367A, LYS54C, MET333A, MET385A, MET462A, PHE10C, PHE14C, PHE417A, PHE428A, PHE454A, PHE4C, PHE82C, PRO390A, PRO394A, PRO403A, PRO408A, PRO45C, PRO5C, PRO74C, SER330A, SER389A, SER395A, SER418A, THR377A, THR392A, THR75C, TRP336A, TRP338A, TRP369A, TRP373A, TRP412A, TYR331A, TYR337A, TYR36C, TYR426A, VAL16C, VAL19C, VAL20C, VAL335A, VAL34C, VAL375A, VAL388A, VAL396A, VAL39C, VAL405A, VAL407A, VAL416A, VAL43C, VAL451A, VAL6C, VAL77C, VAL80C, VAL81C
• A-E: ALA209A, ALA20E, ALA210A, ALA212A, ALA213A, ALA215A, ALA221A, ALA235A, ALA47E, ALA5E, ALA69A, ALA82E, ALA85E, ALA8E, ALA90E, ARG136A, ARG19E, ARG233A, ARG251A, ARG304A, ARG45E, ARG46E, ARG50E, ARG63A, ARG6A, ARG70E, ASN11E, ASN12E, ASN13E, ASN202A, ASN222A, ASN73E, ASN80E, ASP100E, ASP133A, ASP211A, ASP217A, ASP22E, ASP230A, ASP285A, ASP308A, ASP312A, ASP318A, ASP325A, ASP44E, ASP66A, ASP6E, ASP91E, ASP93E, GLN228A, GLN236A, GLN243A, GLN288A, GLN301A, GLN62A, GLN75E, GLN7E, GLN87E, GLN89E, GLU197A, GLU214A, GLU231A, GLU292A, GLU296A, GLU303A, GLU43E, GLU49A, GLU57A, GLU64A, GLU76E, GLU78E, GLU92E, GLY15E, GLY207A, GLY216A, GLY21E, GLY239A, GLY300A, GLY310A, GLY55E, GLY68A, GLY86E, HIS10E, HIS234A, ILE17E, ILE18E, ILE224A, ILE227A, ILE298A, ILE299A, ILE307A, ILE324A, ILE61A, ILE79E, ILE88E, ILE95E, LEU206A, LEU208A, LEU223A, LEU306A, LEU309A, LEU311A, LEU321A, LEU4E, LEU77E, LEU81E, LEU9E, LYS101E, LYS291A, LYS313A, LYS322A, LYS52A, LYS65A, LYS7A, MET103E, MET126A, MET203A, MET277A, MET294A, MET74E, PHE129A, PHE194A, PHE205A, PHE220A, PHE293A, PHE302A, PHE320A, PHE84E, PHE97E, PHE99E, PRO240A, PRO314A, PRO50A, PRO5A, SER225A, SER226A, SER232A, SER287A, SER289A, SER2E, SER305A, SER54A, SER60A, SER83E, THR102E, THR198A, THR201A, THR229A, THR3E, THR53A, TRP297A, TRP317A, TYR218A, TYR295A, TYR48E, TYR51A, TYR58A, TYR98E, VAL14E, VAL49E, VAL72A
• A-D: ALA213A, ALA213D, ALA221A, ALA221D, ALA67A, ALA67D, ALA69A, ALA69D, ALA74A, ALA74D, ALA75A, ALA75D, ALA79A, ALA79D, ARG63A, ARG63D, ARG78A, ARG78D, ASN222A, ASN222D, ASN84D, ASP217A, ASP217D, ASP66D, GLU214A, GLU214D, GLU64A, GLU64D, GLU77A, GLU77D, GLY216A, GLY216D, GLY68A, GLY68D, ILE81A, ILE81D, LEU223A, LEU223D, LEU76A, LEU76D, LYS65A, LYS65D, LYS73A, LYS73D, LYS80A, LYS80D, SER225A, SER60A, SER60D, SER71A, SER71D, THR219A, THR219D, TYR218A, TYR218D, TYR70A, TYR70D, VAL72A, VAL72D
• A-F: ALA2A, ARG63A, ARG81F, ASP88F, GLU64A, GLY89F, LEU85F, LYS256F, SER92F
• A-H: ALA20H, ALA47H, ALA74A, ALA75A, ALA79A, ARG19H, ARG45H, ARG46H, ARG70H, ARG78A, ASN80H, ASN84A, ASP22H, ASP44H, GLU147A, GLU25H, GLU29H, GLU77A, GLU83A, GLY21H, GLY69H, ILE28H, ILE81A, LEU23H, LEU68H, LEU76A, LYS150A, LYS151A, LYS73A, LYS80A, PHE143A, SER71A, TYR48H, TYR70A, VAL24H, VAL42H, VAL49H, VAL72A
• B-D: ALA2D, ARG63D, ARG81B, ASP88B, GLU64D, GLY89B, LEU85B, LYS256B, SER92B
• B-F: ALA239B, ARG104B, ARG104F, ASN243B, ASN243F, ASP244B, ASP252B, ASP252F, ASP88B, ASP88F, ASP99B, ASP99F, GLN100B, GLN100F, GLN236B, GLN236F, GLN90B, GLN90F, GLN95B, GLN95F, GLU103B, GLU103F, GLY89B, GLY89F, HIS106B, HIS106F, ILE251B, ILE251F, LEU246B, LEU246F, LEU247B, LEU249B, LEU249F, LEU250B, LEU250F, LEU255B, LEU255F, LEU97B, LEU97F, LYS233F, LYS256B, LYS256F, MET109B, MET109F, PHE101B, PHE101F, PHE98B, PHE98F, PRO248B, PRO248F, SER253B, SER253F, SER92B, SER92F, SER96B, SER96F, THR245B, THR245F, TRP240B, TRP240F, TYR93B, TYR93F, VAL94B, VAL94F
• B-H: ARG10B, ARG70H, ARG81B, ASP22H, ASP26B, ASP76B, GLN67H, GLN77B, GLU24B, GLU25H, GLU29H, GLU65H, GLU66H, GLU76H, GLY69H, ILE27B, ILE33H, LEU64H, LEU68H, LEU78B, LEU85B, LYS20B, LYS21B, LYS62H, MET18B, PHE72H, PRO22B, PRO26H, PRO71H, SER23B, THR30H, THR63H, THR82B, TYR25B, VAL27H, VAL79B
• E-D: ALA20E, ALA47E, ALA74D, ALA75D, ALA79D, ARG19E, ARG45E, ARG46E, ARG70E, ARG78D, ASN80E, ASN84D, ASP22E, ASP44E, GLU147D, GLU25E, GLU77D, GLU83D, GLY21E, GLY69E, ILE28E, ILE81D, LEU23E, LEU68E, LEU76D, LYS150D, LYS73D, LYS80D, PHE143D, SER71D, TYR48E, TYR70D, VAL24E, VAL42E, VAL49E, VAL72D
• E-F: ARG10F, ARG70E, ARG81F, ASP22E, ASP26F, ASP76F, GLN67E, GLN77F, GLU24F, GLU25E, GLU29E, GLU65E, GLU66E, GLU76E, GLY69E, ILE27F, ILE33E, LEU64E, LEU68E, LEU78F, LEU85F, LYS20F, LYS21F, PRO22F, PRO26E, PRO71E, SER23F, THR30E, THR82F, TYR25F, VAL79F
• D-F: ALA101D, ALA106D, ALA107D, ALA115D, ALA120D, ALA127D, ALA137F, ALA143F, ALA145F, ALA157F, ALA158D, ALA15D, ALA161D, ALA167F, ALA169D, ALA16F, ALA171D, ALA172D, ALA185D, ALA209F, ALA2D, ALA467D, ALA67D, ALA69D, ARG104F, ARG10F, ARG113D, ARG116D, ARG124D, ARG126F, ARG136D, ARG14D, ARG153D, ARG160D, ARG161F, ARG169F, ARG183D, ARG187F, ARG200F, ARG233D, ARG260F, ARG264D, ARG30F, ARG32D, ARG424D, ARG453D, ARG59F, ARG63D, ARG6D, ARG81F, ASN102F, ASN123D, ASN125D, ASN150F, ASN165D, ASN17D, ASN37F, ASN38F, ASN446D, ASN449D, ASN52F, ASN84F, ASP107F, ASP133D, ASP152D, ASP156D, ASP158F, ASP177D, ASP178D, ASP184D, ASP230D, ASP257F, ASP26F, ASP440D, ASP48F, ASP66D, ASP70F, ASP88F, ASP8D, ASP99F, CYS131F, CYS149D, CYS151F, CYS152F, GLN100F, GLN133F, GLN139D, GLN140F, GLN141D, GLN141F, GLN154D, GLN155F, GLN197F, GLN206F, GLN27D, GLN401D, GLN443D, GLN445D, GLN458D, GLN474D, GLN57F, GLN62D, GLN87F, GLN90F, GLN95F, GLU103F, GLU104D, GLU105F, GLU111D, GLU11D, GLU134D, GLU147D, GLU172F, GLU184F, GLU186F, GLU188F, GLU191F, GLU193F, GLU201F, GLU204F, GLU24F, GLU25D, GLU26D, GLU42D, GLU44F, GLU45D, GLU465D, GLU477D, GLU478D, GLU4F, GLU57D, GLU64D, GLU91F, GLY103D, GLY110D, GLY112D, GLY122D, GLY130D, GLY138D, GLY182D, GLY183F, GLY198F, GLY466D, GLY472D, GLY89F, HIS130F, HIS137D, HIS146D, HIS14F, HIS163D, HIS165F, HIS171F, HIS174D, HIS185F, HIS33F, HIS447D, HIS4D, ILE148F, ILE153F, ILE170D, ILE179D, ILE180D, ILE27F, ILE476D, ILE61D, LEU125F, LEU128F, LEU12D, LEU135D, LEU140D, LEU142D, LEU154F, LEU15F, LEU160F, LEU163F, LEU173F, LEU175F, LEU182F, LEU199F, LEU202F, LEU207F, LEU28D, LEU292F, LEU32F, LEU41D, LEU45F, LEU464D, LEU468D, LEU53F, LEU78F, LEU85F, LEU97F, LYS119D, LYS150D, LYS151D, LYS173D, LYS192F, LYS205F, LYS21F, LYS31F, LYS469D, LYS56F, LYS65D, LYS6F, LYS7D, LYS7F, MET114D, MET126D, MET131D, MET132D, MET134F, MET142F, MET203F, MET260D, MET33D, MET399D, MET3D, MET448D, MET471D, MET479D, MET51F, MET86F, MET9F, PHE101F, PHE117D, PHE129D, PHE129F, PHE143D, PHE144D, PHE155D, PHE175D, PHE176D, PHE210F, PHE29D, PHE3F, PHE437D, PHE473D, PHE98F, PRO121D, PRO145D, PRO194F, PRO20D, PRO22F, PRO30D, PRO42F, PRO441D, PRO47F, PRO50F, PRO56D, PRO5D, PRO8F, SER118D, SER123F, SER135F, SER136F, SER13F, SER146F, SER149F, SER159F, SER164D, SER174F, SER21D, SER23F, SER29F, SER34D, SER35F, SER41F, SER46F, SER475D, SER49F, SER54D, SER5F, SER60D, SER92F, SER96F, THR109D, THR11F, THR128D, THR13D, THR147F, THR156F, THR164F, THR166F, THR16D, THR170F, THR181D, THR19D, THR208F, THR24D, THR36F, THR53D, THR82F, TRP12F, TRP157D, TRP159D, TRP162F, TRP18D, TRP190F, TRP196F, TRP289F, TRP43F, TRP54F, TRP9D, TYR105D, TYR10D, TYR127F, TYR138F, TYR148D, TYR162D, TYR168F, TYR22D, TYR25F, TYR34F, TYR426D, TYR444D, TYR470D, TYR55D, TYR55F, TYR58D, TYR58F, TYR70D, TYR80F, TYR82D, TYR83F, TYR97D, VAL102D, VAL108D, VAL139F, VAL188D, VAL23D, VAL28F, VAL442D, VAL59D, VAL79F, VAL94F
• D-G: ALA3G, ALA44G, ALA8G, ALA9G, ARG368D, ARG371D, ARG384D, ARG41G, ARG424D, ARG42G, ARG434D, ARG53G, ARG56G, ASN379D, ASN398D, ASN40G, ASN413D, ASN449D, ASN73G, ASP13G, ASP374D, ASP386D, ASP410D, ASP411D, ASP452D, ASP79G, CYS372D, CYS38G, GLN17G, GLU11G, GLU378D, GLU391D, GLU415D, GLU420D, GLU76G, GLY334D, GLY406D, GLY409D, GLY429D, HIS329D, HIS332D, HIS37G, HIS427D, HIS55G, HIS7G, ILE376D, ILE402D, ILE414D, ILE450D, ILE78G, LEU15G, LEU18G, LEU327D, LEU387D, LEU393D, LEU404D, LEU425D, LEU455D, LYS12G, LYS33G, LYS367D, MET333D, MET385D, MET462D, PHE10G, PHE14G, PHE417D, PHE428D, PHE454D, PHE4G, PHE82G, PRO390D, PRO394D, PRO403D, PRO408D, PRO45G, PRO5G, PRO74G, SER330D, SER389D, SER395D, SER418D, THR377D, THR392D, THR75G, TRP336D, TRP338D, TRP369D, TRP373D, TRP412D, TYR331D, TYR337D, TYR36G, TYR426D, VAL16G, VAL19G, VAL20G, VAL335D, VAL34G, VAL375D, VAL388D, VAL396D, VAL39G, VAL405D, VAL407D, VAL416D, VAL43G, VAL451D, VAL6G, VAL77G, VAL80G, VAL81G
• D-H: ALA209D, ALA20H, ALA210D, ALA212D, ALA213D, ALA215D, ALA221D, ALA235D, ALA47H, ALA5H, ALA69D, ALA82H, ALA85H, ALA8H, ALA90H, ARG136D, ARG19H, ARG233D, ARG251D, ARG304D, ARG45H, ARG46H, ARG50H, ARG63D, ARG6D, ARG70H, ASN11H, ASN12H, ASN13H, ASN202D, ASN222D, ASN73H, ASN80H, ASP100H, ASP133D, ASP211D, ASP230D, ASP308D, ASP312D, ASP318D, ASP325D, ASP44H, ASP66D, ASP6H, ASP8D, ASP91H, ASP93H, GLN228D, GLN236D, GLN243D, GLN288D, GLN301D, GLN62D, GLN75H, GLN7H, GLN87H, GLN89H, GLU197D, GLU214D, GLU231D, GLU292D, GLU296D, GLU303D, GLU43H, GLU49D, GLU54H, GLU57D, GLU64D, GLU76H, GLU78H, GLU92H, GLY15H, GLY207D, GLY216D, GLY21H, GLY239D, GLY300D, GLY310D, GLY55H, GLY68D, GLY86H, HIS10H, HIS234D, ILE17H, ILE18H, ILE224D, ILE227D, ILE298D, ILE299D, ILE307D, ILE324D, ILE61D, ILE79H, ILE88H, ILE95H, LEU206D, LEU208D, LEU223D, LEU306D, LEU309D, LEU311D, LEU321D, LEU4H, LEU77H, LEU81H, LEU9H, LYS101H, LYS291D, LYS313D, LYS322D, LYS52D, LYS65D, LYS7D, MET103H, MET126D, MET203D, MET277D, MET294D, MET74H, PHE129D, PHE194D, PHE205D, PHE293D, PHE302D, PHE320D, PHE84H, PHE97H, PHE99H, PRO16H, PRO240D, PRO314D, PRO50D, PRO5D, SER225D, SER226D, SER232D, SER287D, SER289D, SER2H, SER305D, SER54D, SER60D, SER83H, THR102H, THR198D, THR229D, THR3H, THR53D, TRP297D, TRP317D, TYR218D, TYR295D, TYR48H, TYR51D, TYR58D, TYR98H, VAL14H, VAL49H, VAL72D