3GE3

crystal structure of the reduced toluene 4-monooxygenase hd t201a mutant complex

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 111
  • Norm. En. per Res.: -5.2458
• Hub Node: A(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	-210.1496	-43.8309	-1424.0	-1677.9805	339	64	18	50237	7	83	91
A-C	-80.1856	-71.388	-430.705	-582.2786	111	23	12	15984	3	40	37
A-E	-93.0133	-52.4255	-487.518	-632.9568	167	22	20	19360	3	65	51

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, MET18B, MET203B, MET260A, 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, 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, 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, ILE414A, ILE78C, LEU15C, LEU18C, LEU327A, LEU387A, LEU393A, LEU404A, LEU425A, LEU455A, LYS12C, LYS322A, 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, ALA52E, ALA5E, ALA69A, ALA82E, ALA85E, ALA8E, ALA90E, ARG136A, ARG19E, ARG233A, ARG251A, ARG304A, ARG45E, ARG46E, ARG50E, ARG63A, ARG6A, ARG70E, ARG96E, ASN11E, ASN12E, ASN13E, ASN202A, ASN222A, ASN73E, ASN80E, ASP100E, ASP133A, ASP211A, ASP230A, ASP308A, ASP312A, ASP318A, ASP325A, ASP44E, ASP48A, ASP66A, ASP6E, ASP8A, ASP91E, ASP93E, GLN228A, GLN236A, GLN243A, GLN288A, GLN301A, GLN62A, GLN75E, GLN7E, GLN87E, GLN89E, GLN94E, GLU197A, GLU214A, GLU231A, GLU292A, GLU296A, GLU303A, GLU43E, GLU49A, GLU54E, GLU57A, GLU64A, GLU76E, GLU78E, GLU92E, GLY15E, GLY207A, GLY216A, GLY21E, GLY239A, GLY300A, GLY310A, GLY55E, GLY68A, GLY86E, HIS10E, HIS234A, HIS4A, ILE17E, ILE18E, ILE224A, ILE227A, ILE298A, ILE299A, ILE307A, ILE324A, ILE51E, ILE61A, ILE79E, ILE88E, ILE95E, LEU206A, LEU208A, LEU223A, LEU242A, LEU306A, LEU309A, LEU311A, LEU321A, LEU4E, LEU77E, LEU81E, LEU9E, LYS101E, LYS291A, LYS313A, LYS322A, LYS52A, LYS65A, LYS7A, MET103E, MET203A, MET277A, MET294A, MET74E, PHE194A, PHE205A, PHE293A, PHE302A, PHE320A, PHE84E, PHE97E, PHE99E, PRO16E, PRO240A, PRO314A, PRO50A, PRO56A, PRO5A, SER225A, SER226A, SER232A, SER287A, SER289A, SER2E, SER305A, SER54A, SER60A, SER83E, THR102E, THR198A, THR219A, THR229A, THR3E, THR53A, TRP297A, TRP317A, TYR10A, TYR218A, TYR295A, TYR48E, TYR51A, TYR58A, TYR98E, VAL14E, VAL49E, VAL72A