1NQU

crystal structure of lumazine synthase from aquifex aeolicus in complex with inhibitor: 6,7-dioxo-5h-8-ribitylaminolumazine

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 127
  • Norm. En. per Res.: -4.6051
• 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	-86.7694	-68.3432	-427.068	-582.1807	130	17	9	16469	4	30	31
A-C	0.0	0.0	-0.2218	-0.2218	3	0	0	62	0	1	1
A-D	0.0	0.0	-0.2385	-0.2385	3	0	0	63	0	1	1
A-E	-81.9595	-69.029	-431.848	-582.8365	131	13	8	16422	5	29	31
B-C	-88.015	-68.7794	-432.65	-589.4444	130	13	8	16473	5	29	31
B-D	0.0	0.0	-0.2513	-0.2513	3	0	0	66	0	1	1
B-E	0.0	0.0	-0.2372	-0.2372	3	0	0	63	0	1	1
C-D	-86.1789	-69.0432	-429.631	-584.8531	127	11	9	16403	5	29	31
C-E	0.0	0.0	-0.2204	-0.2204	3	0	0	62	0	1	1
D-E	-81.9012	-68.0979	-431.221	-581.2201	127	10	8	16391	4	29	31

Interface residues

• A-B: ALA101A, ALA101B, ALA118B, ALA124B, ALA139B, ALA140B, ALA143B, ALA147B, ALA19A, ALA34A, ALA62A, ALA63A, ALA67A, ALA77B, ALA85A, ALA93B, ARG108B, ARG127B, ARG154B, ARG21A, ARG44A, ARG52A, ARG68A, ARG83B, ASN102A, ASN102B, ASP119B, ASP36A, ASP47A, ASP71A, ASP90A, ASP90B, GLN123B, GLN2B, GLU106A, GLU106B, GLU126B, GLU138B, GLU145B, GLU32A, GLU45A, GLU46A, GLU58A, GLU5B, GLU65A, GLU95A, GLU95B, GLY114B, GLY16A, GLY55A, GLY64A, GLY6B, GLY84A, GLY99A, GLY99B, HIS132B, HIS88A, HIS88B, ILE111B, ILE116B, ILE144B, ILE17A, ILE35A, ILE38A, ILE3B, ILE48A, ILE59A, ILE72A, ILE82B, ILE92A, ILE92B, LEU100A, LEU100B, LEU103A, LEU103B, LEU105B, LEU107A, LEU107B, LEU141B, LEU149B, LEU153B, LEU50A, LEU66A, LEU81B, LEU8B, LYS109B, LYS135B, LYS69A, LYS7B, LYS98A, LYS98B, MET146B, MET1B, PHE113B, PHE150B, PHE15A, PHE22A, PHE89A, PHE89B, PRO110B, PRO54A, PRO60A, PRO87A, PRO87B, SER104A, SER104B, SER142B, SER152B, SER20A, SER94A, SER94B, SER97B, THR112B, THR117B, THR120B, THR49A, THR86A, TRP57A, TYR4B, TYR91A, TYR91B, VAL115B, VAL18A, VAL31A, VAL39A, VAL51A, VAL53A, VAL61A, VAL96A, VAL96B
• A-C: ASN102C, LYS98A, LYS98C
• A-D: ASN102A, LYS98A, LYS98D
• A-E: ALA101A, ALA101E, ALA118A, ALA124A, ALA139A, ALA140A, ALA143A, ALA147A, ALA19E, ALA34E, ALA62E, ALA63E, ALA67E, ALA77A, ALA85E, ALA93A, ARG108A, ARG127A, ARG154A, ARG21E, ARG44E, ARG52E, ARG68E, ARG83A, ASN102A, ASN102E, ASP119A, ASP36E, ASP47E, ASP71E, ASP90A, ASP90E, GLN123A, GLN2A, GLU106A, GLU106E, GLU122A, GLU126A, GLU138A, GLU145A, GLU32E, GLU45E, GLU46E, GLU58E, GLU5A, GLU65E, GLU95A, GLU95E, GLY114A, GLY16E, GLY55E, GLY64E, GLY6A, GLY84E, GLY99A, GLY99E, HIS132A, HIS88A, HIS88E, ILE111A, ILE116A, ILE144A, ILE17E, ILE35E, ILE38E, ILE3A, ILE48E, ILE59E, ILE72E, ILE82A, ILE92A, ILE92E, LEU100A, LEU100E, LEU103A, LEU103E, LEU105A, LEU107A, LEU107E, LEU141A, LEU149A, LEU153A, LEU50E, LEU66E, LEU81A, LEU8A, LYS109A, LYS135A, LYS69E, LYS7A, LYS98A, LYS98E, MET146A, MET1A, PHE113A, PHE150A, PHE15E, PHE22E, PHE89A, PHE89E, PRO110A, PRO54E, PRO60E, PRO87A, PRO87E, SER104A, SER104E, SER142A, SER152A, SER20E, SER94A, SER94E, SER97A, THR112A, THR117A, THR120A, THR49E, THR86E, TRP57E, TYR4A, TYR91A, TYR91E, VAL115A, VAL18E, VAL31E, VAL39E, VAL51E, VAL53E, VAL61E, VAL96A, VAL96E
• B-C: ALA101B, ALA101C, ALA118C, ALA124C, ALA139C, ALA140C, ALA143C, ALA147C, ALA19B, ALA62B, ALA63B, ALA67B, ALA77C, ALA85B, ALA93C, ARG108C, ARG127C, ARG154C, ARG21B, ARG44B, ARG52B, ARG68B, ARG83C, ASN102B, ASN102C, ASP119C, ASP36B, ASP47B, ASP71B, ASP90B, ASP90C, GLN123C, GLN2C, GLU106B, GLU106C, GLU122C, GLU126C, GLU138C, GLU145C, GLU32B, GLU45B, GLU46B, GLU58B, GLU5C, GLU65B, GLU95B, GLU95C, GLY114C, GLY16B, GLY55B, GLY64B, GLY6C, GLY84B, GLY99B, GLY99C, HIS132C, HIS88B, HIS88C, ILE111C, ILE116C, ILE144C, ILE17B, ILE35B, ILE38B, ILE3C, ILE48B, ILE59B, ILE72B, ILE82C, ILE92B, ILE92C, LEU100B, LEU100C, LEU103B, LEU103C, LEU105C, LEU107B, LEU107C, LEU141C, LEU149C, LEU153C, LEU50B, LEU66B, LEU81C, LEU8C, LYS109C, LYS135C, LYS69B, LYS7C, LYS98B, LYS98C, MET146C, MET1C, PHE113C, PHE150C, PHE15B, PHE22B, PHE89B, PHE89C, PRO110C, PRO54B, PRO60B, PRO87B, PRO87C, SER104B, SER104C, SER142C, SER152C, SER20B, SER94B, SER94C, SER97C, THR112C, THR117C, THR120C, THR49B, THR86B, TRP57B, TYR4C, TYR91B, TYR91C, VAL115C, VAL18B, VAL31B, VAL39B, VAL51B, VAL53B, VAL61B, VAL96B, VAL96C
• B-D: ASN102D, LYS98B, LYS98D
• B-E: ASN102B, LYS98B, LYS98E
• C-D: ALA101C, ALA101D, ALA118D, ALA124D, ALA139D, ALA143D, ALA147D, ALA19C, ALA62C, ALA63C, ALA67C, ALA77D, ALA85C, ALA93D, ARG108D, ARG127D, ARG154D, ARG21C, ARG44C, ARG52C, ARG68C, ARG83D, ASN102C, ASN102D, ASP119D, ASP36C, ASP47C, ASP71C, ASP90C, ASP90D, GLN123D, GLN2D, GLU106C, GLU106D, GLU122D, GLU126D, GLU138D, GLU145D, GLU32C, GLU45C, GLU46C, GLU58C, GLU5D, GLU65C, GLU95C, GLU95D, GLY114D, GLY16C, GLY55C, GLY64C, GLY6D, GLY84C, GLY99C, GLY99D, HIS132D, HIS88C, ILE111D, ILE116D, ILE144D, ILE17C, ILE35C, ILE38C, ILE3D, ILE48C, ILE59C, ILE72C, ILE82D, ILE92C, ILE92D, LEU100C, LEU100D, LEU103C, LEU103D, LEU105D, LEU107C, LEU107D, LEU141D, LEU149D, LEU153D, LEU50C, LEU66C, LEU81D, LEU8D, LYS109D, LYS135D, LYS69C, LYS7D, LYS98C, LYS98D, MET146D, MET1D, PHE113D, PHE150D, PHE15C, PHE22C, PHE89C, PHE89D, PRO110D, PRO54C, PRO60C, PRO87C, SER104C, SER104D, SER142D, SER152D, SER20C, SER94C, SER94D, SER97D, THR112D, THR117D, THR120D, THR49C, THR86C, TRP57C, TYR4D, TYR91C, TYR91D, VAL115D, VAL18C, VAL31C, VAL39C, VAL51C, VAL53C, VAL61C, VAL96C, VAL96D
• C-E: ASN102E, LYS98C, LYS98E
• D-E: ALA101D, ALA101E, ALA118E, ALA124E, ALA139E, ALA143E, ALA147E, ALA19D, ALA62D, ALA63D, ALA67D, ALA77E, ALA85D, ALA93E, ARG108E, ARG127E, ARG154E, ARG21D, ARG44D, ARG52D, ARG68D, ARG83E, ASN102D, ASN102E, ASP119E, ASP36D, ASP47D, ASP71D, ASP90D, ASP90E, GLN123E, GLN2E, GLU106D, GLU106E, GLU122E, GLU126E, GLU138E, GLU145E, GLU32D, GLU45D, GLU46D, GLU58D, GLU5E, GLU65D, GLU95D, GLU95E, GLY114E, GLY16D, GLY55D, GLY64D, GLY6E, GLY84D, GLY99D, GLY99E, HIS132E, HIS88D, ILE111E, ILE116E, ILE144E, ILE17D, ILE35D, ILE38D, ILE3E, ILE48D, ILE59D, ILE72D, ILE82E, ILE92D, ILE92E, LEU100D, LEU100E, LEU103D, LEU103E, LEU105E, LEU107D, LEU107E, LEU141E, LEU149E, LEU153E, LEU50D, LEU66D, LEU81E, LEU8E, LYS109E, LYS135E, LYS69D, LYS7E, LYS98D, LYS98E, MET146E, MET1E, PHE113E, PHE150E, PHE15D, PHE22D, PHE89D, PHE89E, PRO110E, PRO54D, PRO60D, PRO87D, SER104D, SER104E, SER142E, SER152E, SER20D, SER94D, SER94E, SER97E, THR112E, THR117E, THR120E, THR49D, THR86D, TRP57D, TYR4E, TYR91D, TYR91E, VAL115E, VAL18D, VAL31D, VAL39D, VAL51D, VAL53D, VAL61D, VAL96D, VAL96E