3HYX

3-d x-ray structure of the sulfide:quinone oxidoreductase from aquifex aeolicus in complex with aurachin c

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 69
  • Norm. En. per Res.: -3.4754
• 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	0.0	-1.5858	-173.259	-174.8448	71	5	10	7445	0	18	23
A-C	-30.1943	-27.5739	-148.451	-206.2192	66	7	1	5859	2	34	42
A-D	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
A-E	-23.2628	-50.8754	-165.663	-239.8013	69	6	1	6017	4	36	41
B-D	-11.1682	-26.5469	-157.302	-195.0172	64	9	1	6112	2	37	42
B-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
B-F	-37.6287	-39.8338	-165.967	-243.4295	71	9	1	6167	4	35	42
C-D	0.0	1.389	-181.505	-180.116	71	5	11	7579	0	18	24
C-E	-8.1456	-15.8636	-158.222	-182.2312	67	11	1	6090	0	37	39
C-F	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	0	0
D-F	-23.3913	-35.2623	-163.036	-221.6896	70	9	1	6201	2	36	44
E-F	0.0	-1.8795	-169.594	-171.4735	70	7	11	7316	0	17	23

Interface residues

• A-B: ALA378A, ALA378B, ALA384A, ALA384B, ALA399A, ALA399B, ARG394A, ARG394B, ARG53A, ARG53B, ASN23A, ASN23B, ASN395A, ASN395B, ASN397A, ASN397B, ASP57A, ASP57B, GLU386A, GLU386B, GLU403A, GLU403B, GLU404A, GLU408A, GLU408B, GLY396A, GLY396B, HIS379A, HIS379B, ILE409A, ILE409B, LEU390A, LEU390B, LEU407A, LEU407B, LYS376A, LYS376B, LYS382A, LYS382B, LYS387A, LYS387B, LYS392A, LYS392B, LYS405A, LYS405B, PHE381A, PHE381B, PHE385A, PHE385B, PHE389A, PHE389B, PHE402A, PHE402B, PHE410A, PHE410B, PRO400A, PRO400B, SER401A, SER401B, THR383A, THR383B, TRP377A, TRP377B, TRP391A, TRP391B, TYR380A, TYR380B, TYR388A, TYR388B, VAL406A, VAL406B
• A-C: ALA201C, ALA211A, ARG174A, ARG177A, ARG204A, ARG204C, ARG213A, ARG342C, ARG367C, ARG369C, ARG429C, ASN214A, ASP208A, ASP208C, ASP216A, ASP361C, CYS430C, GLU207A, GLU207C, GLU212A, GLU302C, GLU368C, GLU417C, GLY144A, GLY175A, GLY197C, GLY198C, GLY200C, GLY427C, HIS168A, ILE176A, ILE199C, ILE215A, ILE364C, ILE371C, LEU171A, LEU205A, LEU205C, LEU209A, LYS172A, LYS173A, LYS179A, LYS203A, LYS203C, LYS412C, LYS420C, MET182A, PHE210A, PRO143A, PRO145A, PRO181A, PRO362C, PRO365C, PRO366C, SER202C, SER428C, THR372C, TRP217A, TYR178A, TYR190C, VAL146A, VAL180A, VAL196C, VAL206A, VAL363C, VAL370C
• A-D: LYS376A, LYS376D
• A-E: ALA201A, ALA201E, ALA211E, ARG174E, ARG177E, ARG204A, ARG204E, ARG213E, ARG279A, ARG342A, ARG367A, ARG369A, ARG429A, ASN214E, ASP208A, ASP208E, ASP216E, ASP361A, CYS430A, GLU207E, GLU212E, GLU302A, GLU368A, GLU417A, GLY144E, GLY175E, GLY197A, GLY198A, GLY200A, GLY427A, HIS168E, ILE176E, ILE199A, ILE215E, ILE364A, ILE371A, LEU171E, LEU191E, LEU205A, LEU205E, LEU209E, LYS172E, LYS173E, LYS179E, LYS203A, LYS203E, LYS412A, LYS420A, MET182E, PHE210E, PRO143E, PRO145E, PRO181E, PRO362A, PRO365A, PRO366A, SER202A, SER202E, SER428A, THR372A, TRP217E, TYR178E, TYR190A, VAL146E, VAL180E, VAL196A, VAL206E, VAL363A, VAL370A
• B-D: ALA201B, ALA201D, ALA211D, ARG174D, ARG177D, ARG204B, ARG204D, ARG213D, ARG342B, ARG367B, ARG369B, ARG429B, ASN214D, ASP208B, ASP208D, ASP216D, ASP361B, CYS430B, GLU207B, GLU207D, GLU212D, GLU302B, GLU368B, GLU417B, GLY144D, GLY175D, GLY197B, GLY198B, GLY200B, GLY427B, HIS168D, ILE176D, ILE199B, ILE215D, ILE364B, ILE371B, LEU171D, LEU205B, LEU205D, LEU209D, LYS172D, LYS173D, LYS179D, LYS203B, LYS203D, LYS412B, MET182D, PHE210D, PRO143D, PRO145D, PRO181D, PRO362B, PRO365B, PRO366B, SER202B, SER428B, THR372B, TRP217D, TYR178D, VAL146D, VAL180D, VAL196B, VAL206D, VAL370B
• B-E: LYS376B, LYS376E
• B-F: ALA201B, ALA201F, ALA211B, ALA360F, ARG174B, ARG177B, ARG204B, ARG204F, ARG213B, ARG279F, ARG342F, ARG367F, ARG369F, ARG429F, ASN214B, ASP208B, ASP208F, ASP216B, ASP361F, CYS430F, GLU207B, GLU207F, GLU212B, GLU302F, GLU368F, GLU417F, GLY144B, GLY175B, GLY197F, GLY198F, GLY200F, GLY427F, HIS168B, ILE176B, ILE199F, ILE215B, ILE364F, ILE371F, LEU171B, LEU191B, LEU205B, LEU205F, LEU209B, LYS172B, LYS173B, LYS179B, LYS203B, LYS203F, LYS412F, LYS420F, MET182B, PHE210B, PRO143B, PRO145B, PRO181B, PRO362F, PRO365F, PRO366F, SER202B, SER202F, SER428F, THR372F, TRP217B, TYR178B, TYR190F, VAL146B, VAL180B, VAL196F, VAL206B, VAL363F, VAL370F
• C-D: ALA378C, ALA378D, ALA384C, ALA384D, ALA399C, ALA399D, ARG394C, ARG394D, ARG53C, ARG53D, ASN23C, ASN23D, ASN395C, ASN395D, ASN397C, ASN397D, ASP57C, ASP57D, GLU386C, GLU386D, GLU403C, GLU403D, GLU404C, GLU408C, GLU408D, HIS379C, HIS379D, ILE409C, ILE409D, LEU390C, LEU390D, LEU407C, LEU407D, LYS376C, LYS376D, LYS382C, LYS382D, LYS387C, LYS387D, LYS392C, LYS392D, LYS405C, LYS405D, LYS412C, LYS412D, PHE381C, PHE381D, PHE385C, PHE385D, PHE389C, PHE389D, PHE402C, PHE402D, PHE410C, PHE410D, PRO400C, PRO400D, SER401C, SER401D, THR383C, THR383D, TRP377C, TRP377D, TRP391C, TRP391D, TYR380C, TYR380D, TYR388C, TYR388D, VAL406C, VAL406D
• C-E: ALA201E, ALA211C, ALA340E, ARG174C, ARG177C, ARG204C, ARG204E, ARG213C, ARG342E, ARG367E, ARG369E, ARG429E, ASN214C, ASP208C, ASP208E, ASP216C, ASP361E, CYS419E, CYS430E, GLU207C, GLU207E, GLU212C, GLU368E, GLU417E, GLY144C, GLY175C, GLY197E, GLY198E, GLY200E, GLY427E, HIS168C, HIS414E, ILE176C, ILE199E, ILE215C, ILE364E, ILE371E, LEU171C, LEU205C, LEU205E, LEU209C, LEU418E, LYS172C, LYS173C, LYS179C, LYS203E, LYS412E, LYS420E, MET182C, PHE210C, PRO143C, PRO145C, PRO181C, PRO341E, PRO362E, PRO365E, PRO366E, SER202E, SER428E, THR372E, TRP217C, TYR178C, TYR190E, VAL146C, VAL180C, VAL196E, VAL370E
• C-F: LYS376C, LYS376F
• D-F: ALA201D, ALA211F, ALA340D, ALA360D, ARG174F, ARG177F, ARG204D, ARG204F, ARG213F, ARG279D, ARG342D, ARG367D, ARG369D, ARG429D, ASN214F, ASP208D, ASP208F, ASP216F, ASP361D, CYS419D, CYS430D, GLU207D, GLU207F, GLU212F, GLU368D, GLU417D, GLY144F, GLY175F, GLY197D, GLY198D, GLY200D, GLY427D, HIS168F, HIS414D, ILE176F, ILE199D, ILE215F, ILE364D, ILE371D, LEU171F, LEU205D, LEU205F, LEU209F, LEU418D, LYS172F, LYS173F, LYS179F, LYS203D, LYS203F, LYS420D, MET182F, PHE210F, PRO143F, PRO145F, PRO181F, PRO341D, PRO362D, PRO365D, PRO366D, SER202D, SER428D, THR372D, TRP217F, TYR178F, VAL146F, VAL180F, VAL196D, VAL206F, VAL363D, VAL370D
• E-F: ALA378E, ALA378F, ALA384E, ALA384F, ALA399E, ALA399F, ARG394E, ARG394F, ARG53E, ARG53F, ASN23E, ASN23F, ASN395E, ASN395F, ASN397E, ASN397F, ASP57E, GLU386E, GLU386F, GLU403E, GLU403F, GLU404F, GLU408E, GLU408F, HIS379E, HIS379F, ILE409E, ILE409F, LEU390E, LEU390F, LEU407E, LEU407F, LYS376E, LYS376F, LYS382E, LYS382F, LYS387E, LYS387F, LYS392E, LYS392F, LYS405E, LYS405F, LYS412E, LYS412F, PHE381E, PHE381F, PHE385E, PHE385F, PHE389E, PHE389F, PHE402E, PHE402F, PHE410E, PHE410F, PRO400E, PRO400F, SER401E, SER401F, THR383E, THR383F, TRP377E, TRP377F, TRP391E, TRP391F, TYR380E, TYR380F, TYR388E, TYR388F, VAL406E, VAL406F