2CKF

crystal structure of the terminal component of the pah- hydroxylating dioxygenase from sphingomonas sp chy-1

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 141
  • Norm. En. per Res.: -4.9973
• Hub Node: A(4)

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	-120.0651	-180.9136	-465.694	-766.6727	162	21	8	18224	15	66	62
A-C	-117.3016	-116.3346	-490.693	-724.3293	147	27	3	17302	10	50	40
A-E	-132.4517	-117.03	-455.131	-704.6127	141	28	3	16189	9	46	37
A-F	-12.6797	16.6164	-53.0555	-49.1188	35	0	0	2054	0	10	10
B-C	-12.8536	16.5382	-51.9976	-48.313	37	1	0	2030	0	10	10
B-D	-67.9735	-69.535	-327.991	-465.4995	99	20	3	10889	5	37	28
B-F	-56.649	-65.3616	-315.03	-437.0406	96	17	3	10806	5	35	29
C-D	-119.0519	-143.7022	-422.297	-685.0511	153	23	6	16717	12	59	58
C-E	-115.2876	-112.5147	-454.5	-682.3023	141	30	3	16362	8	45	36
D-E	-14.096	16.5651	-53.2158	-50.7467	36	1	0	2061	0	10	10
D-F	-53.3809	-63.0807	-307.435	-423.8966	98	17	3	10743	4	35	28
E-F	-133.7726	-151.4091	-464.074	-749.2557	156	25	7	17600	11	65	62

Interface residues

• A-B: ALA162B, ALA213A, ALA214A, ALA215A, ALA227A, ALA337A, ALA341A, ALA353A, ALA68B, ALA69B, ALA90A, ALA95A, ALA97A, ARG126B, ARG128B, ARG129B, ARG163B, ARG262A, ARG317A, ARG33B, ARG344A, ARG348A, ARG372A, ARG54B, ARG57B, ARG59B, ARG60B, ARG81B, ARG84B, ASN101A, ASN169B, ASN229A, ASN363A, ASN72B, ASN94A, ASP167B, ASP359A, ASP360A, ASP52A, ASP58B, ASP66B, ASP67B, ASP73B, ASP74B, ASP91A, ASP94B, CYS192A, CYS88A, GLN130B, GLN166B, GLN218A, GLN343A, GLN53B, GLN80B, GLN89B, GLU132B, GLU321A, GLU323A, GLU345A, GLU357A, GLU362A, GLU52B, GLU76B, GLU77B, GLU83B, GLU93B, GLY183A, GLY209A, GLY217A, GLY228A, GLY351A, GLY354A, GLY361A, GLY88B, GLY93A, HIS136B, HIS191A, HIS207A, HIS212A, HIS45B, HIS89A, ILE219A, ILE322A, ILE50B, ILE54A, ILE64A, ILE70B, ILE87A, LEU160B, LEU170B, LEU182A, LEU189A, LEU190A, LEU216A, LEU356A, LEU46A, LEU47A, LEU78B, LEU85B, LYS168B, LYS187A, LYS263A, LYS339A, LYS79B, LYS96A, MET186A, MET364A, MET48B, MET92B, PHE172B, PHE173B, PHE350A, PHE53A, PHE55B, PHE75B, PHE98A, PRO184A, PRO185A, PRO336A, PRO48A, PRO49B, PRO63B, PRO65B, PRO95B, SER188A, SER340A, SER358A, SER365A, SER366A, SER87B, SER92A, THR131B, THR134B, THR165B, THR211A, THR326A, THR328A, THR347A, THR349A, THR352A, THR355A, THR55A, THR64B, TRP210A, TRP325A, TRP47B, TRP91B, TYR171B, TYR327A, TYR369A, TYR46B, TYR51B, TYR57A, TYR71B, TYR86B, VAL133B, VAL164B, VAL324A, VAL56B, VAL82B, VAL90B, VAL99A
• A-C: ALA134C, ALA13A, ALA231A, ALA367A, ALA59C, ARG121C, ARG17A, ARG230A, ARG23C, ARG317C, ARG36C, ARG372A, ARG377A, ARG411A, ARG83C, ASN101C, ASN125C, ASN12A, ASN200A, ASN229A, ASN363A, ASN371A, ASN382A, ASN78C, ASN85C, ASP115C, ASP128C, ASP151C, ASP204A, ASP232A, ASP237A, ASP27C, ASP359A, ASP360A, ASP378A, ASP61C, CYS100C, CYS122C, CYS149C, CYS80C, GLN15A, GLN241A, GLN86C, GLU119C, GLU131C, GLU199A, GLU31C, GLU321C, GLU323C, GLU362A, GLU407A, GLU60C, GLY104C, GLY203A, GLY205A, GLY209A, GLY228A, GLY318C, GLY373A, GLY379A, GLY386A, GLY388A, GLY406A, GLY84C, HIS103C, HIS124C, HIS150C, HIS207A, HIS212A, HIS315C, HIS82C, HIS89C, ILE30C, ILE322C, ILE375A, ILE402A, ILE405A, ILE63C, ILE77C, ILE87C, LEU113C, LEU118C, LEU127C, LEU132C, LEU189C, LEU226A, LEU238A, LEU39C, LYS126C, LYS129C, LYS135C, LYS195A, LYS62C, MET364A, MET380A, MET381A, MET385A, MET58C, PHE201A, PHE20A, PHE34C, PHE404A, PHE413A, PHE445A, PRO117C, PRO152C, PRO197A, PRO316C, SER120C, SER136C, SER14A, SER16A, SER35C, SER365A, SER366A, SER383A, SER403A, SER79C, THR211A, THR368A, THR376A, THR384A, THR81C, TRP105C, TRP210A, TRP21A, TYR102C, TYR107C, TYR123C, TYR206A, TYR26C, TYR369A, TYR389A, TYR410A, TYR414A, TYR57C, VAL106C, VAL116C, VAL137C, VAL196A, VAL19A, VAL208A, VAL370A, VAL374A, VAL387A, VAL8A, VAL99C
• A-E: ALA134A, ALA13E, ALA213E, ALA367E, ALA59A, ARG121A, ARG17E, ARG23A, ARG317A, ARG36A, ARG372E, ARG377E, ARG411E, ARG83A, ASN101A, ASN125A, ASN12E, ASN200E, ASN363E, ASN371E, ASN382E, ASN78A, ASN85A, ASP115A, ASP128A, ASP151A, ASP204E, ASP27A, ASP359E, ASP360E, ASP378E, ASP61A, CYS100A, CYS122A, CYS149A, CYS80A, CYS88A, GLN15E, GLN241E, GLN86A, GLU119A, GLU131A, GLU199E, GLU31A, GLU321A, GLU323A, GLU362E, GLU407E, GLU60A, GLY104A, GLY203E, GLY205E, GLY209E, GLY318A, GLY373E, GLY379E, GLY386E, GLY388E, GLY406E, GLY84A, HIS103A, HIS124A, HIS150A, HIS207E, HIS212E, HIS315A, HIS82A, HIS89A, ILE30A, ILE322A, ILE375E, ILE402E, ILE405E, ILE63A, ILE77A, ILE87A, LEU113A, LEU118A, LEU127A, LEU132A, LEU189A, LEU39A, LYS126A, LYS129A, LYS135A, LYS195E, LYS62A, MET364E, MET380E, MET381E, MET385E, MET58A, PHE201E, PHE20E, PHE34A, PHE404E, PHE413E, PHE445E, PHE76A, PRO117A, PRO197E, PRO316A, SER136A, SER14E, SER16E, SER35A, SER365E, SER366E, SER383E, SER403E, SER79A, THR211E, THR368E, THR376E, THR384E, THR81A, TRP105A, TRP210E, TRP21E, TYR102A, TYR107A, TYR123A, TYR206E, TYR26A, TYR369E, TYR389E, TYR410E, TYR414E, TYR57A, VAL106A, VAL116A, VAL11E, VAL137A, VAL196E, VAL19E, VAL208E, VAL370E, VAL374E, VAL387E, VAL8E, VAL99A
• A-F: ALA90A, ARG128F, ARG129F, ARG317A, ASN101A, ASN85A, ASP91A, ASP94F, CYS100A, CYS88A, GLN130F, GLN86A, GLN89F, GLU132F, GLU321A, GLU323A, GLY104A, HIS89A, LEU189A, LYS187A, LYS62A, MET92F, PHE53A, PRO185A, PRO95F, SER188A, SER92A, THR131F, THR55A, TRP325A, TRP91F, TYR102A, TYR57A, VAL90F, VAL99A
• B-C: ALA90C, ARG128B, ARG129B, ARG317C, ASN101C, ASN85C, ASP91C, ASP94B, CYS100C, CYS88C, GLN130B, GLN86C, GLN89B, GLU132B, GLU321C, GLU323C, GLY104C, GLY88B, HIS89C, ILE87C, LEU189C, LYS187C, LYS62C, MET92B, PHE53C, PRO185C, PRO95B, SER188C, SER92C, THR131B, THR55C, TRP325C, TRP91B, TYR102C, TYR57C, VAL90B, VAL99C
• B-D: ALA108D, ALA15B, ALA15D, ALA162D, ALA18B, ALA22B, ARG100B, ARG126B, ARG128B, ARG129B, ARG140B, ARG140D, ARG163D, ARG21B, ARG25B, ARG54D, ARG57D, ASN105D, ASN121D, ASN127B, ASN149B, ASP11B, ASP11D, ASP161D, ASP58D, ASP94B, GLN130B, GLN166D, GLN28B, GLN53D, GLN5D, GLU107D, GLU132B, GLU141D, GLU17B, GLU17D, GLU23B, GLU52D, GLU93B, GLY139D, GLY88B, HIS136D, HIS13D, HIS19B, ILE122B, ILE122D, ILE159D, ILE99B, LEU119D, LEU123B, LEU123D, LEU138D, LEU158D, LEU160D, LEU26B, LYS98B, MET39B, PHE102B, PHE102D, PHE109D, PHE55D, PRO10B, PRO10D, PRO7D, PRO95B, PRO96B, SER104B, SER104D, SER120D, SER87B, SER97B, THR131B, THR134B, THR137D, THR165D, THR29B, THR9D, TRP91B, TYR101B, TYR125B, TYR125D, TYR14B, TYR14D, TYR20B, TYR51D, VAL103B, VAL103D, VAL106D, VAL124B, VAL124D, VAL12D, VAL133B, VAL135B, VAL135D, VAL164D, VAL24B, VAL56D, VAL8D, VAL90B
• B-F: ALA108B, ALA15F, ALA162B, ALA18F, ALA22F, ARG100F, ARG126F, ARG128F, ARG129F, ARG140B, ARG140F, ARG163B, ARG21F, ARG25F, ARG54B, ARG57B, ASN105B, ASN121B, ASN127F, ASP11B, ASP11F, ASP161B, ASP58B, ASP94F, GLN130F, GLN166B, GLN28F, GLN53B, GLU107B, GLU132F, GLU141B, GLU17B, GLU17F, GLU23F, GLU52B, GLU93F, GLY139B, GLY88F, HIS136B, HIS13B, HIS19F, ILE122B, ILE122F, ILE159B, ILE99F, LEU119B, LEU123B, LEU123F, LEU138B, LEU158B, LEU160B, LEU26F, LYS98F, PHE102B, PHE102F, PHE109B, PHE55B, PRO10B, PRO10F, PRO7B, PRO95F, PRO96F, SER104B, SER104F, SER120B, SER97F, THR131F, THR134B, THR137B, THR137F, THR165B, THR29F, THR9B, TRP91F, TYR101F, TYR125B, TYR125F, TYR14B, TYR14F, TYR20F, TYR51B, VAL103B, VAL103F, VAL106B, VAL124B, VAL124F, VAL12B, VAL133B, VAL133F, VAL135B, VAL135F, VAL164B, VAL24F, VAL56B, VAL8B, VAL90F
• C-D: ALA162D, ALA213C, ALA214C, ALA215C, ALA337C, ALA341C, ALA353C, ALA68D, ALA69D, ALA90C, ALA95C, ALA97C, ARG126D, ARG128D, ARG129D, ARG163D, ARG262C, ARG317C, ARG344C, ARG348C, ARG372C, ARG54D, ARG57D, ARG59D, ARG60D, ARG81D, ARG84D, ASN101C, ASN169D, ASN363C, ASN72D, ASN94C, ASP167D, ASP359C, ASP360C, ASP52C, ASP58D, ASP66D, ASP67D, ASP73D, ASP74D, ASP91C, ASP94D, CYS192C, CYS88C, GLN130D, GLN166D, GLN343C, GLN53D, GLN80D, GLN89D, GLU132D, GLU321C, GLU323C, GLU345C, GLU357C, GLU362C, GLU52D, GLU76D, GLU77D, GLU83D, GLU93D, GLY183C, GLY209C, GLY351C, GLY354C, GLY361C, GLY51C, GLY88D, GLY93C, HIS136D, HIS191C, HIS207C, HIS212C, HIS45D, HIS89C, ILE322C, ILE50D, ILE54C, ILE64C, ILE70D, ILE87C, LEU160D, LEU170D, LEU182C, LEU189C, LEU190C, LEU216C, LEU356C, LEU46C, LEU47C, LEU78D, LEU85D, LYS168D, LYS187C, LYS339C, LYS96C, MET186C, MET364C, MET48D, MET92D, PHE172D, PHE173D, PHE350C, PHE53C, PHE55D, PHE98C, PRO184C, PRO185C, PRO336C, PRO48C, PRO49D, PRO63D, PRO65D, PRO95D, SER188C, SER340C, SER358C, SER365C, SER366C, SER87D, SER92C, THR131D, THR134D, THR165D, THR211C, THR326C, THR328C, THR347C, THR349C, THR352C, THR355C, THR55C, THR64D, TRP210C, TRP325C, TRP47D, TRP91D, TYR171D, TYR327C, TYR369C, TYR46D, TYR51D, TYR57C, TYR71D, TYR86D, VAL133D, VAL164D, VAL324C, VAL56D, VAL82D, VAL90D, VAL99C
• C-E: ALA134E, ALA13C, ALA367C, ALA59E, ARG121E, ARG17C, ARG23E, ARG317E, ARG36E, ARG372C, ARG377C, ARG411C, ARG83E, ASN101E, ASN125E, ASN12C, ASN200C, ASN363C, ASN371C, ASN382C, ASN78E, ASN85E, ASP115E, ASP128E, ASP151E, ASP204C, ASP27E, ASP359C, ASP360C, ASP378C, ASP61E, CYS100E, CYS122E, CYS149E, CYS80E, CYS88E, GLN15C, GLN241C, GLN86E, GLU119E, GLU131E, GLU199C, GLU31E, GLU321E, GLU323E, GLU362C, GLU407C, GLU60E, GLY104E, GLY203C, GLY205C, GLY209C, GLY318E, GLY373C, GLY379C, GLY386C, GLY388C, GLY406C, GLY84E, HIS103E, HIS124E, HIS150E, HIS207C, HIS212C, HIS315E, HIS82E, HIS89E, ILE30E, ILE322E, ILE375C, ILE402C, ILE405C, ILE63E, ILE77E, ILE87E, LEU113E, LEU118E, LEU127E, LEU132E, LEU189E, LEU238C, LEU39E, LYS126E, LYS129E, LYS135E, LYS195C, LYS62E, MET364C, MET380C, MET381C, MET385C, MET58E, PHE201C, PHE20C, PHE34E, PHE404C, PHE413C, PHE445C, PHE76E, PRO117E, PRO152E, PRO197C, PRO316E, SER136E, SER14C, SER16C, SER35E, SER365C, SER366C, SER383C, SER403C, SER79E, THR211C, THR368C, THR376C, THR384C, THR81E, TRP105E, TRP210C, TRP21C, TYR102E, TYR107E, TYR123E, TYR206C, TYR26E, TYR369C, TYR389C, TYR410C, TYR414C, TYR57E, VAL106E, VAL116E, VAL137E, VAL196C, VAL19C, VAL208C, VAL370C, VAL374C, VAL387C, VAL8C, VAL99E
• D-E: ALA90E, ARG128D, ARG129D, ARG317E, ASN101E, ASN85E, ASP91E, ASP94D, CYS100E, CYS88E, GLN130D, GLN86E, GLN89D, GLU132D, GLU321E, GLU323E, GLY104E, HIS89E, ILE87E, LEU189E, LYS187E, LYS62E, MET92D, PHE53E, PRO185E, PRO95D, SER188E, SER92E, THR131D, THR55E, TRP325E, TRP91D, TYR102E, TYR57E, VAL90D, VAL99E
• D-F: ALA108F, ALA15D, ALA162F, ALA18D, ALA22D, ARG100D, ARG126D, ARG128D, ARG129D, ARG140D, ARG140F, ARG163F, ARG21D, ARG25D, ARG54F, ARG57F, ASN105F, ASN121F, ASN127D, ASP11D, ASP11F, ASP161F, ASP58F, ASP94D, GLN130D, GLN166F, GLN28D, GLN53F, GLN5F, GLU107F, GLU132D, GLU141F, GLU17D, GLU17F, GLU23D, GLU52F, GLU93D, GLY139F, GLY88D, HIS136F, HIS13F, HIS19D, ILE122D, ILE122F, ILE159F, ILE99D, LEU119F, LEU123D, LEU123F, LEU138F, LEU158F, LEU160F, LEU26D, LYS98D, MET39D, PHE102D, PHE102F, PHE109F, PHE55F, PRO10D, PRO10F, PRO49F, PRO7F, PRO95D, PRO96D, SER104D, SER104F, SER120F, SER97D, THR131D, THR134F, THR137F, THR165F, THR29D, THR9F, TRP91D, TYR101D, TYR125D, TYR125F, TYR14D, TYR14F, TYR20D, TYR51F, VAL103D, VAL103F, VAL106F, VAL124D, VAL124F, VAL12F, VAL133D, VAL133F, VAL135D, VAL135F, VAL164F, VAL24D, VAL56F, VAL8F, VAL90D
• E-F: ALA162F, ALA213E, ALA214E, ALA215E, ALA337E, ALA341E, ALA353E, ALA68F, ALA69F, ALA90E, ALA95E, ALA97E, ARG126F, ARG128F, ARG129F, ARG163F, ARG262E, ARG317E, ARG344E, ARG348E, ARG372E, ARG54F, ARG57F, ARG59F, ARG60F, ARG81F, ARG84F, ASN101E, ASN169F, ASN363E, ASN72F, ASN94E, ASP167F, ASP359E, ASP360E, ASP52E, ASP58F, ASP66F, ASP67F, ASP73F, ASP74F, ASP91E, ASP94F, CYS192E, CYS88E, GLN130F, GLN166F, GLN218E, GLN343E, GLN53F, GLN80F, GLN89F, GLU132F, GLU321E, GLU323E, GLU345E, GLU357E, GLU362E, GLU52F, GLU76F, GLU77F, GLU83F, GLU93F, GLY183E, GLY209E, GLY217E, GLY351E, GLY354E, GLY361E, GLY51E, GLY88F, GLY93E, HIS136F, HIS191E, HIS207E, HIS212E, HIS45F, HIS89E, ILE322E, ILE50F, ILE54E, ILE70F, ILE87E, LEU160F, LEU170F, LEU182E, LEU189E, LEU190E, LEU216E, LEU356E, LEU46E, LEU47E, LEU78F, LEU85F, LYS168F, LYS187E, LYS263E, LYS339E, LYS79F, LYS96E, MET186E, MET364E, MET48F, MET92F, PHE172F, PHE173F, PHE350E, PHE53E, PHE55F, PHE98E, PRO184E, PRO185E, PRO336E, PRO48E, PRO49F, PRO63F, PRO65F, PRO95F, SER188E, SER340E, SER358E, SER365E, SER366E, SER87F, SER92E, THR131F, THR134F, THR165F, THR211E, THR326E, THR328E, THR347E, THR349E, THR352E, THR355E, THR55E, THR64F, TRP210E, TRP325E, TRP47F, TRP91F, TYR171F, TYR327E, TYR369E, TYR46F, TYR51F, TYR57E, TYR71F, TYR86F, VAL133F, VAL164F, VAL324E, VAL56F, VAL82F, VAL90F, VAL99E