2B24

crystal structure of naphthalene 1,2-dioxygenase from rhodococcus sp. bound to indole

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 157
  • Norm. En. per Res.: -4.8078
• 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	-89.5444	-100.8347	-525.921	-716.3002	157	28	6	20572	10	74	70
A-C	-76.3205	-173.4295	-505.072	-754.822	157	32	9	18744	11	48	47
A-D	-5.568	6.1416	-58.3586	-57.785	38	2	1	2297	2	12	10
A-E	-48.4321	-166.3468	-486.884	-701.6629	153	26	9	18311	11	48	47
A-F	0.0	0.0	-0.003	-0.003	3	0	0	4	0	3	2
B-C	0.0	0.0	-0.0029	-0.0029	3	0	0	3	0	3	2
B-D	-37.9231	-75.6171	-295.898	-409.4381	108	26	1	11824	5	43	43
B-E	-16.1937	3.48	-63.8783	-76.5919	37	4	1	2415	2	12	10
B-F	-31.8826	-72.9905	-300.464	-405.3371	109	25	2	11836	5	43	43
C-D	-93.9383	-105.4038	-503.18	-702.5221	155	19	6	20118	9	74	70
C-E	-55.9764	-168.028	-501.664	-725.6683	155	24	9	18523	10	48	46
C-F	-6.3596	7.719	-60.2613	-58.9019	37	3	1	2351	2	12	9
D-E	0.0	0.0	-0.0029	-0.0029	2	0	0	3	0	2	2
D-F	-35.3969	-74.1216	-294.377	-403.8955	109	21	1	11656	5	43	43
E-F	-99.5814	-101.0413	-538.477	-739.0997	159	34	7	21167	11	76	72

Interface residues

• A-B: ALA193A, ALA201A, ALA373A, ALA563B, ALA578B, ALA593B, ALA595B, ALA636B, ALA676B, ALA98A, ARG196A, ARG222A, ARG360A, ARG377A, ARG381A, ARG539B, ARG556B, ARG559B, ARG584B, ARG587B, ARG630B, ARG632B, ARG64A, ARG97A, ASN102A, ASN375A, ASN674B, ASP200A, ASP312A, ASP352A, ASP371A, ASP372A, ASP566B, ASP575B, ASP576B, ASP577B, ASP579B, ASP597B, ASP60A, ASP634B, ASP639B, CYS96A, GLN195A, GLN370A, GLN667B, GLU226A, GLU335A, GLU369A, GLU374A, GLU560B, GLU569B, GLU582B, GLU589B, GLU591B, GLU596B, GLU99A, GLY101A, GLY192A, GLY310A, GLY363A, GLY366A, GLY367A, GLY570B, GLY633B, HIS216A, HIS221A, HIS313A, HIS573B, HIS673B, ILE199A, ILE364A, ILE555B, ILE670B, ILE678B, LEU227A, LEU229A, LEU314A, LEU321A, LEU329A, LEU341A, LEU359A, LEU542B, LEU549B, LEU586B, LEU588B, LEU641B, LEU665B, LEU675B, LEU677B, LYS311A, LYS333A, LYS356A, MET100A, MET218A, MET219A, MET224A, MET334A, MET337A, MET571B, MET574B, MET581B, MET583B, MET671B, MET679B, PHE320A, PHE339A, PHE340A, PHE362A, PHE368A, PRO194A, PRO554B, PRO598B, SER223A, SER315A, SER338A, SER354A, SER365A, SER378A, SER550B, SER580B, SER600B, THR103A, THR220A, THR322A, THR361A, THR558B, THR572B, THR590B, THR631B, THR637B, THR668B, THR669B, THR672B, TRP197A, TRP376A, TRP594B, TYR355A, TYR358A, TYR551B, TYR592B, TYR61A, TYR638B, TYR65A, VAL190A, VAL191A, VAL198A, VAL225A, VAL336A, VAL342A, VAL552B, VAL553B, VAL557B, VAL568B, VAL585B, VAL62A, VAL635B, VAL63A
• A-C: ALA126A, ALA130A, ALA214C, ALA237C, ALA25C, ALA388C, ALA420C, ALA87A, ARG107A, ARG143A, ARG196A, ARG222C, ARG377C, ARG381C, ARG38A, ARG399C, ARG40A, ARG425C, ARG89A, ARG91A, ARG97A, ASN133A, ASN147A, ASN209C, ASN29C, ASN375C, ASN394C, ASN4C, ASN86A, ASP129A, ASP139A, ASP160A, ASP208C, ASP20C, ASP213C, ASP233C, ASP35A, ASP371C, ASP372C, ASP418C, ASP69A, CYS108A, CYS88A, CYS96A, GLN134A, GLN235C, GLN386C, GLN396C, GLN424C, GLN70A, GLN94A, GLU32C, GLU335A, GLU374C, GLU37A, GLU392C, GLU39A, GLU421C, GLU5C, GLU68A, GLU99A, GLY112A, GLY123A, GLY127A, GLY132A, GLY206C, GLY212C, GLY384C, GLY385C, GLY391C, GLY398C, GLY400C, GLY43A, GLY83A, GLY92A, HIS111A, HIS216C, HIS221C, HIS327A, HIS44A, HIS84A, HIS90A, ILE27C, ILE28C, ILE379C, ILE41A, ILE66A, ILE72A, LEU121A, LEU135A, LEU142A, LEU159A, LEU205C, LEU238C, LEU329A, LEU393C, LEU402C, LEU417C, LEU428C, LEU6C, LEU85A, LYS128A, LYS136A, LYS137A, LYS204C, LYS389C, MET145A, MET1A, MET218C, MET219C, MET337A, MET383C, MET397C, MET93A, PHE106A, PHE210C, PHE236C, PHE387C, PHE42A, PHE71A, PRO109A, PRO125A, PRO144A, PRO146A, PRO161A, PRO234C, PRO31C, PRO328A, SER378C, SER3C, SER67A, THR114A, THR217C, THR220C, THR22C, THR380C, THR390C, TRP113A, TRP140A, TRP21C, TRP376C, TYR110A, TYR115A, TYR131A, TYR215C, TYR395C, TYR419C, TYR65A, VAL124A, VAL211C, VAL23C, VAL36A, VAL382C, VAL401C, VAL47A, VAL63A, VAL95A
• A-D: ALA593D, ALA595D, ALA636D, ALA98A, ARG107A, ARG196A, ARG601D, ARG632D, ARG64A, ARG97A, ASP597D, ASP634D, CYS108A, CYS96A, GLN70A, GLN94A, GLU335A, GLU596D, GLU99A, GLY112A, GLY633D, LEU329A, LYS333A, MET337A, MET93A, PRO109A, PRO598D, PRO599D, THR637D, TRP197A, TRP594D, TYR110A, TYR592D, TYR61A, TYR65A, VAL198A, VAL635D, VAL63A
• A-E: ALA126E, ALA130E, ALA214A, ALA237A, ALA25A, ALA388A, ALA420A, ALA87E, ARG107E, ARG143E, ARG196E, ARG222A, ARG377A, ARG381A, ARG38E, ARG399A, ARG40E, ARG425A, ARG89E, ARG91E, ARG97E, ASN133E, ASN147E, ASN209A, ASN29A, ASN375A, ASN394A, ASN4A, ASN86E, ASP129E, ASP139E, ASP160E, ASP208A, ASP20A, ASP213A, ASP233A, ASP35E, ASP371A, ASP372A, ASP418A, ASP69E, CYS108E, CYS88E, CYS96E, GLN134E, GLN235A, GLN386A, GLN396A, GLN424A, GLN70E, GLN94E, GLU32A, GLU335E, GLU374A, GLU37E, GLU392A, GLU39E, GLU421A, GLU5A, GLU68E, GLU99E, GLY112E, GLY123E, GLY127E, GLY132E, GLY206A, GLY212A, GLY384A, GLY385A, GLY391A, GLY398A, GLY400A, GLY43E, GLY83E, GLY92E, HIS111E, HIS216A, HIS221A, HIS327E, HIS44E, HIS84E, HIS90E, ILE27A, ILE28A, ILE379A, ILE41E, ILE66E, ILE72E, LEU121E, LEU135E, LEU142E, LEU159E, LEU205A, LEU238A, LEU329E, LEU393A, LEU402A, LEU417A, LEU428A, LEU6A, LEU85E, LYS128E, LYS136E, LYS137E, LYS204A, LYS389A, MET145E, MET1E, MET218A, MET219A, MET383A, MET397A, MET93E, PHE106E, PHE210A, PHE236A, PHE387A, PHE42E, PHE71E, PRO109E, PRO125E, PRO144E, PRO146E, PRO161E, PRO234A, PRO31A, SER378A, SER3A, SER67E, THR114E, THR217A, THR220A, THR22A, THR380A, THR390A, TRP113E, TRP140E, TRP21A, TRP376A, TYR110E, TYR131E, TYR215A, TYR395A, TYR419A, TYR65E, VAL124E, VAL211A, VAL23A, VAL36E, VAL382A, VAL401A, VAL63E, VAL95E
• A-F: ARG381A, THR558F, THR669F
• B-C: ARG381C, THR558B, THR669B
• B-D: ALA530D, ALA535D, ALA563B, ALA593D, ALA612B, ALA636D, ALA676D, ARG520B, ARG520D, ARG539D, ARG556B, ARG559B, ARG561B, ARG587D, ARG601D, ARG603D, ARG610B, ARG630D, ARG632D, ARG645B, ARG645D, ASN608B, ASN608D, ASN625B, ASN625D, ASP516B, ASP516D, ASP534D, ASP566B, ASP597D, ASP634D, ASP639B, ASP639D, ASP666B, GLN667B, GLU524D, GLU529D, GLU531D, GLU560B, GLU562B, GLU589D, GLU591D, GLU596D, GLU644B, GLY536D, GLY633D, GLY643B, HIS604D, ILE670B, LEU526D, LEU532D, LEU533D, LEU588D, LEU626B, LEU626D, LEU627B, LEU627D, LEU628B, LEU641B, LEU664B, LEU665B, LEU677D, LYS537D, MET528D, MET671B, PHE605B, PHE605D, PRO598D, PRO599D, SER515B, SER600D, SER602D, SER624B, SER642B, THR517B, THR517D, THR518B, THR523B, THR523D, THR558B, THR590D, THR607B, THR607D, THR623B, THR631D, THR637D, THR668B, THR669B, TRP525D, TRP594D, TYR527B, TYR527D, TYR538D, TYR629B, TYR629D, TYR638B, TYR638D, VAL519B, VAL557B, VAL585D, VAL606B, VAL606D, VAL609B, VAL609D, VAL611B, VAL635D, VAL640B, VAL640D
• B-E: ALA593B, ALA595B, ALA636B, ALA98E, ARG107E, ARG196E, ARG601B, ARG632B, ARG64E, ARG97E, ASP597B, ASP634B, CYS108E, CYS96E, GLN70E, GLN94E, GLU335E, GLU596B, GLU99E, GLY112E, GLY633B, LEU329E, LYS333E, MET337E, MET93E, PRO109E, PRO598B, PRO599B, THR637B, TRP197E, TRP594B, TYR110E, TYR592B, TYR65E, VAL198E, VAL635B, VAL63E
• B-F: ALA530B, ALA535B, ALA563F, ALA593B, ALA612F, ALA636B, ALA676B, ARG520B, ARG520F, ARG539B, ARG556F, ARG559F, ARG561F, ARG587B, ARG601B, ARG603B, ARG610F, ARG630B, ARG632B, ARG645B, ARG645F, ASN608B, ASN608F, ASN625B, ASN625F, ASP516B, ASP516F, ASP534B, ASP566F, ASP597B, ASP634B, ASP639B, ASP639F, ASP666F, GLN667F, GLU524B, GLU529B, GLU531B, GLU560F, GLU562F, GLU589B, GLU591B, GLU596B, GLU644F, GLY536B, GLY633B, GLY643F, HIS604B, ILE670F, LEU526B, LEU532B, LEU533B, LEU588B, LEU626B, LEU626F, LEU627B, LEU627F, LEU628B, LEU628F, LEU641F, LEU664F, LEU665F, LEU677B, LYS537B, MET528B, MET671F, PHE605B, PHE605F, PRO598B, PRO599B, SER515F, SER600B, SER602B, SER624F, SER642F, THR517B, THR517F, THR518F, THR523B, THR523F, THR558F, THR590B, THR607B, THR607F, THR623F, THR631B, THR637B, THR668F, THR669F, TRP525B, TRP594B, TYR527B, TYR527F, TYR538B, TYR629B, TYR629F, TYR638B, TYR638F, VAL519F, VAL557F, VAL585B, VAL606B, VAL606F, VAL609B, VAL609F, VAL611F, VAL635B, VAL640B, VAL640F
• C-D: ALA193C, ALA201C, ALA373C, ALA563D, ALA578D, ALA593D, ALA595D, ALA636D, ALA676D, ALA98C, ARG196C, ARG222C, ARG360C, ARG377C, ARG381C, ARG539D, ARG556D, ARG559D, ARG561D, ARG584D, ARG587D, ARG630D, ARG632D, ARG64C, ARG97C, ASN102C, ASN375C, ASN674D, ASP200C, ASP312C, ASP352C, ASP371C, ASP372C, ASP566D, ASP575D, ASP576D, ASP577D, ASP579D, ASP597D, ASP60C, ASP634D, ASP639D, CYS96C, GLN195C, GLN370C, GLN667D, GLU226C, GLU335C, GLU369C, GLU374C, GLU560D, GLU562D, GLU569D, GLU582D, GLU589D, GLU591D, GLU596D, GLU99C, GLY101C, GLY192C, GLY310C, GLY363C, GLY366C, GLY367C, GLY570D, GLY633D, HIS221C, HIS313C, HIS573D, HIS673D, ILE199C, ILE364C, ILE555D, ILE670D, ILE678D, LEU227C, LEU229C, LEU314C, LEU321C, LEU329C, LEU341C, LEU359C, LEU586D, LEU588D, LEU641D, LEU665D, LEU675D, LEU677D, LYS311C, LYS333C, LYS356C, MET100C, MET218C, MET219C, MET224C, MET334C, MET337C, MET571D, MET574D, MET581D, MET583D, MET671D, MET679D, PHE339C, PHE340C, PHE362C, PHE368C, PRO194C, PRO554D, PRO598D, SER223C, SER315C, SER338C, SER354C, SER365C, SER378C, SER550D, SER580D, SER600D, THR103C, THR220C, THR322C, THR361C, THR558D, THR572D, THR590D, THR631D, THR637D, THR668D, THR669D, THR672D, TRP197C, TRP376C, TRP594D, TYR355C, TYR358C, TYR551D, TYR592D, TYR61C, TYR638D, TYR65C, VAL190C, VAL191C, VAL198C, VAL225C, VAL336C, VAL342C, VAL552D, VAL553D, VAL557D, VAL568D, VAL585D, VAL62C, VAL635D, VAL63C
• C-E: ALA126C, ALA130C, ALA214E, ALA237E, ALA25E, ALA388E, ALA420E, ALA87C, ARG107C, ARG143C, ARG196C, ARG222E, ARG377E, ARG381E, ARG38C, ARG399E, ARG40C, ARG425E, ARG89C, ARG91C, ARG97C, ASN133C, ASN147C, ASN209E, ASN29E, ASN375E, ASN394E, ASN4E, ASN86C, ASP129C, ASP139C, ASP160C, ASP208E, ASP20E, ASP213E, ASP233E, ASP30E, ASP35C, ASP371E, ASP372E, ASP418E, ASP69C, CYS108C, CYS88C, CYS96C, GLN134C, GLN235E, GLN386E, GLN396E, GLN424E, GLN70C, GLN94C, GLU32E, GLU335C, GLU374E, GLU37C, GLU392E, GLU39C, GLU421E, GLU5E, GLU68C, GLU99C, GLY112C, GLY123C, GLY127C, GLY132C, GLY206E, GLY212E, GLY384E, GLY385E, GLY391E, GLY398E, GLY400E, GLY43C, GLY83C, GLY92C, HIS111C, HIS216E, HIS221E, HIS327C, HIS44C, HIS84C, HIS90C, ILE27E, ILE28E, ILE379E, ILE41C, ILE66C, ILE72C, LEU121C, LEU135C, LEU142C, LEU159C, LEU205E, LEU238E, LEU329C, LEU393E, LEU402E, LEU417E, LEU428E, LEU6E, LEU85C, LYS128C, LYS136C, LYS137C, LYS204E, LYS389E, MET145C, MET1C, MET218E, MET219E, MET337C, MET383E, MET397E, MET93C, PHE106C, PHE210E, PHE236E, PHE387E, PHE42C, PHE71C, PRO109C, PRO125C, PRO144C, PRO146C, PRO161C, PRO234E, PRO31E, SER378E, SER3E, SER67C, THR114C, THR217E, THR220E, THR22E, THR380E, THR390E, TRP113C, TRP140C, TRP21E, TRP376E, TYR110C, TYR131C, TYR215E, TYR395E, TYR419E, TYR65C, VAL124C, VAL211E, VAL23E, VAL36C, VAL382E, VAL401E, VAL63C, VAL95C
• C-F: ALA593F, ALA595F, ALA636F, ALA98C, ARG107C, ARG196C, ARG601F, ARG632F, ARG64C, ARG97C, ASP597F, ASP634F, CYS108C, CYS96C, GLN70C, GLN94C, GLU335C, GLU596F, GLU99C, GLY112C, GLY633F, LEU329C, LYS333C, MET337C, MET93C, PRO109C, PRO598F, PRO599F, THR637F, TRP197C, TRP594F, TYR110C, TYR592F, TYR65C, VAL198C, VAL635F, VAL63C
• D-E: ARG381E, THR669D
• D-F: ALA530F, ALA535F, ALA563D, ALA593F, ALA612D, ALA636F, ALA676F, ARG520D, ARG520F, ARG539F, ARG556D, ARG559D, ARG561D, ARG587F, ARG601F, ARG603F, ARG610D, ARG630F, ARG632F, ARG645D, ARG645F, ASN608D, ASN608F, ASN625D, ASN625F, ASP516D, ASP516F, ASP534F, ASP566D, ASP597F, ASP634F, ASP639D, ASP639F, ASP666D, GLN667D, GLU524F, GLU529F, GLU531F, GLU560D, GLU562D, GLU589F, GLU591F, GLU596F, GLU644D, GLY536F, GLY633F, GLY643D, HIS604F, ILE670D, LEU526F, LEU532F, LEU533F, LEU588F, LEU626D, LEU626F, LEU627D, LEU627F, LEU628D, LEU628F, LEU641D, LEU664D, LEU665D, LEU677F, LYS537F, MET528F, MET671D, PHE605D, PHE605F, PRO598F, PRO599F, SER515D, SER600F, SER602F, SER624D, SER642D, THR517D, THR517F, THR518D, THR523D, THR523F, THR558D, THR590F, THR607D, THR607F, THR623D, THR631F, THR637F, THR668D, THR669D, TRP525F, TRP594F, TYR527D, TYR527F, TYR538F, TYR629D, TYR629F, TYR638D, TYR638F, VAL519D, VAL557D, VAL585F, VAL606D, VAL606F, VAL609D, VAL609F, VAL611D, VAL635F, VAL640D, VAL640F
• E-F: ALA193E, ALA201E, ALA373E, ALA563F, ALA578F, ALA593F, ALA595F, ALA636F, ALA676F, ALA98E, ARG196E, ARG222E, ARG360E, ARG377E, ARG381E, ARG539F, ARG556F, ARG559F, ARG584F, ARG587F, ARG630F, ARG632F, ARG64E, ARG97E, ASN102E, ASN375E, ASN674F, ASP200E, ASP312E, ASP352E, ASP371E, ASP372E, ASP566F, ASP575F, ASP576F, ASP577F, ASP579F, ASP597F, ASP60E, ASP634F, ASP639F, CYS96E, GLN195E, GLN370E, GLN667F, GLU226E, GLU335E, GLU369E, GLU374E, GLU560F, GLU562F, GLU569F, GLU582F, GLU589F, GLU591F, GLU596F, GLU99E, GLY101E, GLY192E, GLY310E, GLY363E, GLY366E, GLY367E, GLY570F, GLY633F, HIS216E, HIS221E, HIS313E, HIS573F, HIS673F, ILE199E, ILE364E, ILE555F, ILE670F, ILE678F, LEU227E, LEU229E, LEU314E, LEU321E, LEU329E, LEU341E, LEU359E, LEU542F, LEU549F, LEU586F, LEU588F, LEU641F, LEU665F, LEU675F, LEU677F, LYS311E, LYS333E, LYS356E, MET100E, MET218E, MET219E, MET224E, MET334E, MET337E, MET571F, MET574F, MET581F, MET583F, MET671F, MET679F, PHE320E, PHE339E, PHE340E, PHE362E, PHE368E, PRO194E, PRO554F, PRO598F, SER223E, SER315E, SER338E, SER354E, SER365E, SER378E, SER550F, SER580F, SER600F, THR103E, THR220E, THR322E, THR361E, THR558F, THR572F, THR590F, THR631F, THR637F, THR668F, THR669F, THR672F, TRP197E, TRP376E, TRP594F, TYR355E, TYR358E, TYR551F, TYR592F, TYR61E, TYR638F, TYR65E, VAL190E, VAL191E, VAL198E, VAL225E, VAL336E, VAL342E, VAL552F, VAL553F, VAL557F, VAL567F, VAL568F, VAL585F, VAL62E, VAL635F, VAL63E