3MFL

axial ligand swapping in double mutant maintains intradiol-cleavage chemistry in protocatechuate 3,4-dioxygenase

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-M
  • Int. Res.: 273
  • Norm. En. per Res.: -5.3269
• 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-M	-245.2758	-84.1399	-1124.82	-1454.2357	273	43	26	42268	15	61	56
A-B	-13.977	0.9043	-24.7042	-37.7769	16	1	0	832	4	7	6
A-N	-12.8159	0.0	-4.2097	-17.0257	7	1	0	138	0	2	1
A-C	-18.2219	0.976	-26.7739	-44.0198	16	1	0	870	4	7	6
A-O	0.0	-4.9085	-20.9079	-25.8163	26	0	0	931	0	7	4
M-B	0.0	-4.9029	-21.9326	-26.8356	26	0	0	934	0	7	4
M-N	-20.4538	-5.4467	-64.3806	-90.2811	43	2	1	2759	0	8	10
M-C	-11.8086	0.0	-5.8126	-17.6211	7	0	0	134	0	2	1
M-O	-15.8702	-4.3789	-62.8033	-83.0523	44	5	1	2757	0	8	10
B-N	-230.6153	-62.4184	-1157.57	-1450.6037	276	47	26	43398	15	61	56
B-C	-9.2989	0.8678	-25.3626	-33.7937	18	2	0	852	3	7	6
B-O	-11.3693	0.0	-5.0456	-16.4149	7	1	0	133	0	2	1
N-C	0.0	-4.9486	-21.5082	-26.4568	25	0	0	927	0	7	4
N-O	-19.4889	-11.3354	-65.3087	-96.133	43	3	1	2744	1	8	10
C-O	-247.4194	-69.7181	-1142.5	-1459.6376	277	50	26	43222	15	62	56

Interface residues

• A-M: ALA117A, ALA118A, ALA123A, ALA132A, ALA13A, ALA22A, ALA25A, ALA26A, ALA302M, ALA319M, ALA329M, ALA335M, ALA402M, ALA471M, ALA496M, ALA500M, ALA73A, ALA82A, ARG133A, ARG142A, ARG166A, ARG167A, ARG188A, ARG307M, ARG311M, ARG313M, ARG31A, ARG330M, ARG333M, ARG407M, ARG409M, ARG414M, ARG428M, ARG450M, ARG457M, ARG528M, ARG531M, ARG64A, ARG94A, ASN115A, ASN116A, ASN127A, ASN136A, ASN159A, ASN28A, ASN314M, ASN350M, ASN366M, ASN369M, ASN412M, ASN497M, ASN537M, ASN59A, ASN76A, ASN84A, ASN87A, ASN90A, ASP100A, ASP199A, ASP304M, ASP312M, ASP32A, ASP360M, ASP386M, ASP413M, ASP524M, ASP57A, ASP65A, ASP74A, ASP81A, CYS429M, CYS489M, GLN11A, GLN163A, GLN190A, GLN303M, GLN334M, GLN33A, GLN341M, GLN387M, GLN401M, GLN477M, GLN502M, GLN503M, GLN530M, GLN72A, GLN80A, GLU162A, GLU192A, GLU194A, GLU24A, GLU345M, GLU34A, GLU398M, GLU3A, GLU499M, GLU536M, GLU69A, GLU78A, GLU7A, GLU86A, GLY119A, GLY134A, GLY14A, GLY191A, GLY193A, GLY20A, GLY27A, GLY348M, GLY355M, GLY357M, GLY389M, GLY406M, GLY424M, GLY425M, GLY427M, GLY464M, GLY529M, GLY58A, GLY60A, GLY77A, GLY93A, HIS125A, HIS138A, HIS140A, HIS18A, HIS316M, HIS353M, HIS359M, HIS361M, HIS410M, HIS447M, HIS460M, HIS61A, ILE126A, ILE128A, ILE135A, ILE137A, ILE161A, ILE189A, ILE19A, ILE2A, ILE310M, ILE328M, ILE339M, ILE343M, ILE35A, ILE461M, ILE465M, ILE470M, ILE475M, ILE491M, ILE495M, ILE505M, ILE525M, LEU130A, LEU139A, LEU158A, LEU160A, LEU170A, LEU21A, LEU23A, LEU320M, LEU336M, LEU354M, LEU363M, LEU396M, LEU430M, LEU474M, LEU478M, LEU4A, LEU504M, LEU527M, LEU5A, LEU62A, LEU85A, LYS318M, LYS325M, LYS390M, LYS411M, LYS473M, LYS493M, MET122A, MET399M, PHE131A, PHE197A, PHE198A, PHE200A, PHE308M, PHE351M, PHE356M, PHE367M, PHE423M, PHE439M, PHE463M, PHE523M, PHE67A, PHE92A, PHE99A, PRO156A, PRO15A, PRO29A, PRO301M, PRO317M, PRO322M, PRO332M, PRO340M, PRO349M, PRO448M, PRO468M, PRO490M, PRO6A, PRO9A, SER10A, SER129A, SER327M, SER331M, SER338M, SER342M, SER344M, SER352M, SER466M, SER469M, SER494M, SER66A, SER91A, THR12A, THR141A, THR169A, THR195A, THR30A, THR321M, THR326M, THR346M, THR347M, THR472M, THR476M, THR533M, THR8A, THR98A, TRP315M, TRP36A, TRP400M, TRP449M, TRP71A, TYR144A, TYR16A, TYR324M, TYR388M, TYR408M, TYR415M, TYR462M, TYR479M, TYR56A, TYR79A, TYR83A, VAL114A, VAL120A, VAL157A, VAL17A, VAL196A, VAL309M, VAL337M, VAL384M, VAL385M, VAL397M, VAL426M, VAL492M, VAL501M, VAL526M, VAL55A, VAL63A, VAL70A
• A-B: ARG133A, ARG166B, ARG64A, ASN59A, ASP57A, ASP65A, GLN163B, GLN165B, GLU162B, GLU194B, GLY191B, GLY60A, HIS61A, LEU62A, PRO164B, VAL63A
• A-N: ALA335N, ARG333N, ASN59A, GLN190A, GLN334N, GLY58A, HIS61A
• A-C: ARG133C, ARG166A, ARG64C, ASN59C, ASP57C, ASP65C, GLN163A, GLN165A, GLU162A, GLU194A, GLY191A, GLY60C, HIS61C, LEU62C, PRO164A, VAL63C
• A-O: ALA329O, ARG166A, ARG330O, ARG450O, ASN451O, ASN454O, ASP199A, ASP483O, GLN163A, GLU162A, GLU3A, GLY452O, ILE2A, LEU160A, LEU485O, LYS325O, MET488O, PHE197A, PHE198A, PHE200A, PRO156A, PRO1A, PRO453O, PRO484O, PRO487O, THR326O
• M-B: ALA329M, ARG166B, ARG330M, ARG450M, ASN159B, ASN451M, ASN454M, ASP199B, GLN163B, GLU162B, GLU3B, GLY452M, ILE2B, LEU160B, LEU485M, LYS325M, MET488M, PHE197B, PHE198B, PHE200B, PRO156B, PRO1B, PRO453M, PRO484M, PRO487M, THR326M
• M-N: ALA329M, ALA335N, ARG311N, ARG313N, ARG333M, ARG333N, ARG450M, ARG528N, ARG531N, ASN314N, ASN451M, ASN454M, ASN537N, ASP312N, ASP323M, ASP455M, CYS538N, GLN334N, GLN341N, GLY452M, ILE310N, ILE328M, ILE339N, LEU320M, LEU320N, LEU336N, LEU416M, LYS318N, LYS325M, LYS493M, PHE308N, PRO322M, PRO332N, PRO340N, PRO453M, PRO490M, SER327M, SER338N, THR326M, TRP449M, TYR324M, VAL309N, VAL337N
• M-C: ALA335M, ARG333M, ASN59C, GLN190C, GLN334M, GLY58C, HIS61C
• M-O: ALA329O, ALA335M, ARG311M, ARG313M, ARG333M, ARG333O, ARG450O, ARG528M, ARG531M, ASN314M, ASN451O, ASN454O, ASN537M, ASP312M, ASP323O, ASP455O, CYS538M, GLN334M, GLN341M, GLU536M, GLY452O, ILE310M, ILE328O, ILE339M, LEU320M, LEU320O, LEU336M, LEU416O, LYS318M, LYS325O, LYS493O, PHE308M, PRO322O, PRO332M, PRO340M, PRO453O, PRO490O, SER327O, SER338M, THR326O, TRP449O, TYR324O, VAL309M, VAL337M
• B-N: ALA117B, ALA118B, ALA132B, ALA13B, ALA22B, ALA25B, ALA26B, ALA302N, ALA319N, ALA329N, ALA335N, ALA402N, ALA471N, ALA496N, ALA500N, ALA73B, ALA82B, ARG133B, ARG142B, ARG166B, ARG167B, ARG188B, ARG307N, ARG311N, ARG313N, ARG31B, ARG330N, ARG333N, ARG407N, ARG409N, ARG414N, ARG428N, ARG450N, ARG457N, ARG528N, ARG531N, ARG64B, ARG94B, ASN115B, ASN116B, ASN127B, ASN136B, ASN159B, ASN28B, ASN314N, ASN350N, ASN366N, ASN369N, ASN403N, ASN412N, ASN497N, ASN537N, ASN59B, ASN76B, ASN84B, ASN87B, ASN90B, ASP100B, ASP199B, ASP304N, ASP312N, ASP32B, ASP360N, ASP386N, ASP413N, ASP524N, ASP57B, ASP65B, ASP74B, ASP81B, CYS429N, CYS489N, GLN11B, GLN163B, GLN190B, GLN303N, GLN334N, GLN33B, GLN341N, GLN387N, GLN401N, GLN477N, GLN502N, GLN503N, GLN530N, GLN72B, GLN80B, GLU162B, GLU192B, GLU194B, GLU24B, GLU345N, GLU34B, GLU398N, GLU3B, GLU499N, GLU536N, GLU69B, GLU78B, GLU7B, GLU86B, GLY119B, GLY134B, GLY14B, GLY191B, GLY193B, GLY20B, GLY27B, GLY348N, GLY355N, GLY357N, GLY389N, GLY406N, GLY424N, GLY425N, GLY427N, GLY464N, GLY529N, GLY58B, GLY60B, GLY77B, GLY93B, HIS125B, HIS138B, HIS140B, HIS18B, HIS316N, HIS353N, HIS359N, HIS361N, HIS410N, HIS447N, HIS460N, HIS61B, ILE126B, ILE128B, ILE135B, ILE137B, ILE161B, ILE189B, ILE19B, ILE2B, ILE310N, ILE328N, ILE339N, ILE343N, ILE35B, ILE461N, ILE465N, ILE470N, ILE475N, ILE491N, ILE495N, ILE505N, ILE525N, LEU130B, LEU139B, LEU158B, LEU160B, LEU170B, LEU21B, LEU23B, LEU320N, LEU336N, LEU354N, LEU363N, LEU396N, LEU419N, LEU430N, LEU474N, LEU478N, LEU4B, LEU504N, LEU527N, LEU5B, LEU62B, LEU85B, LYS318N, LYS325N, LYS390N, LYS411N, LYS473N, LYS493N, MET122B, MET399N, PHE131B, PHE197B, PHE198B, PHE200B, PHE308N, PHE351N, PHE356N, PHE367N, PHE423N, PHE439N, PHE463N, PHE523N, PHE67B, PHE92B, PHE99B, PRO156B, PRO15B, PRO29B, PRO301N, PRO317N, PRO322N, PRO332N, PRO340N, PRO349N, PRO448N, PRO458N, PRO468N, PRO490N, PRO6B, PRO9B, SER10B, SER129B, SER327N, SER331N, SER338N, SER342N, SER344N, SER352N, SER466N, SER469N, SER494N, SER66B, SER91B, THR12B, THR141B, THR169B, THR195B, THR30B, THR321N, THR326N, THR346N, THR347N, THR472N, THR476N, THR533N, THR8B, THR97B, THR98B, TRP315N, TRP36B, TRP400N, TRP449N, TRP71B, TYR144B, TYR16B, TYR324N, TYR388N, TYR408N, TYR415N, TYR462N, TYR479N, TYR56B, TYR79B, TYR83B, VAL114B, VAL120B, VAL157B, VAL17B, VAL196B, VAL309N, VAL337N, VAL384N, VAL385N, VAL397N, VAL426N, VAL492N, VAL501N, VAL526N, VAL55B, VAL63B, VAL70B
• B-C: ARG133B, ARG166C, ARG64B, ASN59B, ASP57B, ASP65B, GLN163C, GLN165C, GLU162C, GLU192B, GLU192C, GLU194C, GLY191C, GLY60B, HIS61B, LEU62B, PRO164C, VAL63B
• B-O: ALA335O, ARG333O, ASN59B, GLN190B, GLN334O, GLY58B, HIS61B
• N-C: ALA329N, ARG166C, ARG330N, ARG450N, ASN451N, ASN454N, ASP199C, GLN163C, GLU162C, GLU3C, GLY452N, ILE2C, LEU160C, LEU485N, LYS325N, MET488N, PHE197C, PHE198C, PHE200C, PRO156C, PRO1C, PRO453N, PRO484N, PRO487N, THR326N
• N-O: ALA329N, ALA335O, ARG311O, ARG313O, ARG333N, ARG333O, ARG450N, ARG528O, ARG531O, ASN314O, ASN451N, ASN454N, ASN537O, ASP312O, ASP323N, ASP455N, CYS538O, GLN334O, GLN341O, GLY452N, ILE310O, ILE328N, ILE339O, LEU320N, LEU320O, LEU336O, LEU416N, LYS318O, LYS325N, LYS493N, PHE308O, PRO322N, PRO332O, PRO340O, PRO453N, PRO490N, SER327N, SER338O, THR326N, TRP449N, TYR324N, VAL309O, VAL337O
• C-O: ALA117C, ALA118C, ALA123C, ALA132C, ALA13C, ALA22C, ALA25C, ALA26C, ALA302O, ALA319O, ALA329O, ALA335O, ALA358O, ALA402O, ALA471O, ALA496O, ALA500O, ALA73C, ALA82C, ARG133C, ARG142C, ARG166C, ARG167C, ARG188C, ARG307O, ARG311O, ARG313O, ARG31C, ARG330O, ARG333O, ARG383O, ARG407O, ARG409O, ARG414O, ARG428O, ARG450O, ARG457O, ARG528O, ARG531O, ARG64C, ARG94C, ASN115C, ASN116C, ASN127C, ASN136C, ASN159C, ASN28C, ASN314O, ASN350O, ASN366O, ASN369O, ASN403O, ASN412O, ASN497O, ASN537O, ASN59C, ASN84C, ASN87C, ASN90C, ASP100C, ASP199C, ASP304O, ASP312O, ASP32C, ASP360O, ASP386O, ASP413O, ASP524O, ASP57C, ASP65C, ASP74C, ASP81C, CYS429O, CYS489O, GLN11C, GLN163C, GLN190C, GLN303O, GLN334O, GLN33C, GLN341O, GLN387O, GLN401O, GLN477O, GLN502O, GLN503O, GLN530O, GLN72C, GLN80C, GLU162C, GLU192C, GLU194C, GLU24C, GLU345O, GLU34C, GLU398O, GLU3C, GLU499O, GLU536O, GLU69C, GLU78C, GLU7C, GLU86C, GLY119C, GLY134C, GLY14C, GLY191C, GLY193C, GLY20C, GLY27C, GLY348O, GLY355O, GLY357O, GLY389O, GLY406O, GLY424O, GLY425O, GLY427O, GLY464O, GLY529O, GLY58C, GLY60C, GLY77C, GLY93C, HIS125C, HIS138C, HIS140C, HIS18C, HIS316O, HIS353O, HIS359O, HIS361O, HIS410O, HIS447O, HIS460O, HIS61C, ILE126C, ILE128C, ILE135C, ILE137C, ILE161C, ILE189C, ILE19C, ILE2C, ILE310O, ILE328O, ILE339O, ILE343O, ILE35C, ILE461O, ILE465O, ILE470O, ILE475O, ILE491O, ILE495O, ILE505O, ILE525O, LEU130C, LEU139C, LEU158C, LEU160C, LEU170C, LEU21C, LEU23C, LEU320O, LEU336O, LEU354O, LEU363O, LEU396O, LEU419O, LEU430O, LEU474O, LEU478O, LEU4C, LEU504O, LEU527O, LEU5C, LEU62C, LEU68C, LEU85C, LYS318O, LYS325O, LYS390O, LYS411O, LYS473O, LYS493O, MET122C, MET399O, PHE131C, PHE197C, PHE198C, PHE200C, PHE308O, PHE351O, PHE356O, PHE367O, PHE423O, PHE439O, PHE463O, PHE523O, PHE67C, PHE92C, PHE99C, PRO156C, PRO15C, PRO29C, PRO301O, PRO317O, PRO322O, PRO332O, PRO340O, PRO349O, PRO448O, PRO468O, PRO490O, PRO6C, PRO9C, SER10C, SER129C, SER327O, SER331O, SER338O, SER342O, SER344O, SER352O, SER466O, SER469O, SER494O, SER66C, SER91C, THR12C, THR141C, THR169C, THR195C, THR30C, THR321O, THR326O, THR346O, THR347O, THR472O, THR476O, THR533O, THR8C, THR98C, TRP315O, TRP36C, TRP400O, TRP449O, TRP71C, TYR144C, TYR16C, TYR324O, TYR388O, TYR408O, TYR415O, TYR462O, TYR479O, TYR56C, TYR79C, TYR83C, VAL114C, VAL120C, VAL157C, VAL17C, VAL196C, VAL309O, VAL337O, VAL384O, VAL385O, VAL397O, VAL426O, VAL492O, VAL501O, VAL526O, VAL55C, VAL63C, VAL70C