1LLU

the ternary complex of pseudomonas aeruginosa alcohol dehydrogenase with its coenzyme and weak substrate

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 155
  • Norm. En. per Res.: -4.6717
• 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	-130.4535	-83.7836	-507.562	-721.7991	156	21	21	19300	5	24	24
A-C	0.0	11.2614	-57.7867	-46.5253	52	0	2	3209	0	12	11
A-D	-7.8868	-73.3926	-64.9115	-146.1909	53	3	0	3321	4	23	10
A-H	-5.5793	-8.3749	-12.0956	-26.0497	18	3	0	680	1	9	12
B-C	-8.0278	-70.248	-68.4652	-146.7411	52	3	0	3341	4	24	10
B-D	0.0	0.0	-69.1959	-69.1959	53	0	2	3491	0	12	11
C-D	-130.5229	-83.7782	-506.075	-720.3762	155	24	21	19335	5	24	24
E-F	-130.4524	-83.7857	-507.944	-722.1821	156	21	21	19290	5	24	24
E-G	0.0	11.261	-58.0371	-46.7761	52	0	2	3208	0	12	11
E-H	-7.8778	-73.3956	-64.67	-145.9434	52	3	0	3296	4	23	10
F-G	-8.0246	-70.2504	-68.7093	-146.9843	53	3	0	3369	4	24	10
F-H	0.0	0.0	-68.6889	-68.6889	52	0	2	3478	0	12	11
G-H	-130.5602	-83.7729	-509.781	-724.1141	155	21	21	19335	5	24	24

Interface residues

• A-B: ALA244A, ALA244B, ALA249A, ALA249B, ALA253B, ALA264A, ALA264B, ALA288A, ALA288B, ARG169A, ARG169B, ARG258A, ARG258B, ARG259A, ARG259B, ASN117A, ASN117B, ASN167A, ASN167B, ASN247A, ASN247B, ASP272A, ASP272B, ASP279A, ASP279B, ASP54A, ASP54B, CYS101A, CYS101B, CYS112A, CYS112B, GLN115A, GLN115B, GLN165A, GLN165B, GLN172A, GLN172B, GLN231B, GLU102A, GLU102B, GLU109A, GLU109B, GLU113A, GLU113B, GLY235A, GLY235B, GLY251A, GLY251B, GLY260A, GLY260B, GLY261A, GLY261B, GLY267A, GLY267B, GLY271A, GLY271B, GLY284A, GLY284B, GLY289A, GLY289B, HIS103A, HIS103B, HIS238A, HIS238B, HIS286A, HIS286B, HIS49A, HIS49B, ILE234B, ILE254A, ILE254B, ILE263A, ILE263B, ILE277A, ILE277B, ILE287A, ILE287B, ILE291A, ILE291B, LEU111A, LEU111B, LEU265A, LEU265B, LEU268A, LEU268B, LEU282A, LEU282B, LEU285A, LEU285B, LEU94B, LYS161A, LYS161B, LYS164B, LYS283A, LYS283B, LYS58A, PHE250A, PHE250B, PHE273A, PHE273B, PHE278A, PHE278B, PRO269A, PRO269B, PRO270A, PRO270B, PRO274A, PRO274B, PRO276A, PRO276B, PRO56A, PRO56B, SER114A, SER114B, SER246A, SER246B, SER248A, SER290A, SER290B, THR106A, THR106B, THR110A, THR110B, THR158A, THR158B, THR166A, THR166B, THR262A, THR262B, THR275A, THR275B, THR46A, THR46B, TRP108A, TRP108B, TRP173A, TRP55A, TRP55B, TRP93A, TRP93B, TYR120A, TYR120B, VAL242A, VAL242B, VAL245A, VAL245B, VAL266A, VAL266B, VAL280A, VAL280B, VAL281A, VAL281B, VAL292A, VAL292B, VAL57A, VAL57B
• A-C: ALA296A, ALA296C, ARG295A, ARG295C, ARG82A, ARG82C, ASN135A, ASN135C, ASP297A, ASP297C, ASP303A, ASP303C, CYS100A, CYS100C, CYS101A, CYS101C, CYS104A, CYS104C, CYS98A, CYS98C, GLN299A, GLN299C, GLU102A, GLU102C, GLU109A, GLU109C, GLU300A, GLU300C, GLY107A, GLY107C, GLY99A, GLY99C, HIS103A, HIS103C, ILE139A, ILE139C, LEU105A, LEU105C, LEU298A, LEU298C, LYS164A, LYS164C, THR106A, THR106C, THR294A, THR294C, THR81A, THR81C, TRP108A, TRP108C, TYR136A, TYR136C
• A-D: ALA168A, ALA168D, ALA190A, ALA190D, ALA192A, ALA192D, ALA296A, ALA296D, ARG169A, ARG169D, ARG191A, ARG191D, ASP297A, ASP297D, ASP303A, ASP303D, GLN172A, GLN172D, GLU300A, GLU300D, GLU307A, GLU307D, GLY171A, GLY171D, GLY194A, GLY194D, HIS196A, HIS196D, HIS238A, HIS238D, LEU195A, LEU195D, LEU309A, LEU309D, LYS161A, LYS161D, LYS164A, LYS164D, MET193A, MET193D, PHE304A, PHE304D, PRO170A, PRO170D, SER216A, SER216D, THR294D, TRP173A, TRP173D, TYR160A, TYR160D, TYR189A, TYR189D
• A-H: ALA210H, ALA215H, ARG211H, ASP320A, ASP321A, GLU208H, GLU341A, GLY214H, LEU207H, LEU209H, LEU213H, LEU319A, LYS212H, LYS318A, LYS8A, MET342A, PRO316A, THR218H
• B-C: ALA168B, ALA168C, ALA190B, ALA190C, ALA192B, ALA192C, ALA296B, ALA296C, ARG169B, ARG169C, ARG191B, ARG191C, ASP297B, ASP297C, ASP303B, ASP303C, GLN172B, GLN172C, GLU300B, GLU300C, GLU307B, GLU307C, GLY171B, GLY171C, GLY194B, GLY194C, HIS196B, HIS196C, HIS238B, HIS238C, LEU163B, LEU163C, LEU195B, LEU195C, LEU309B, LEU309C, LYS161B, LYS161C, LYS164B, LYS164C, MET193B, MET193C, PHE304B, PHE304C, PRO170B, PRO170C, TRP173B, TRP173C, TYR160B, TYR160C, TYR189B, TYR189C
• B-D: ALA296B, ALA296D, ARG295B, ARG295D, ARG82B, ARG82D, ASN135B, ASN135D, ASP297B, ASP297D, CYS100B, CYS100D, CYS101B, CYS101D, CYS104B, CYS104D, CYS98B, CYS98D, GLN299B, GLN299D, GLU102B, GLU102D, GLU109B, GLU109D, GLU300B, GLU300D, GLY107B, GLY107D, GLY99B, GLY99D, HIS103B, HIS103D, ILE139B, ILE139D, LEU105B, LEU105D, LEU298B, LEU298D, LYS164B, LYS164D, PRO134B, PRO134D, THR106B, THR106D, THR294B, THR294D, THR81B, THR81D, TRP108B, TRP108D, TYR136B, TYR136D, VAL83B
• C-D: ALA244C, ALA244D, ALA249C, ALA249D, ALA253D, ALA264C, ALA264D, ALA288C, ALA288D, ARG169C, ARG169D, ARG258C, ARG258D, ARG259C, ARG259D, ASN117C, ASN117D, ASN167C, ASN167D, ASN247C, ASN247D, ASP272C, ASP272D, ASP279C, ASP279D, ASP54C, ASP54D, CYS101C, CYS112C, CYS112D, GLN115C, GLN115D, GLN165C, GLN165D, GLN172C, GLN172D, GLN231D, GLU102C, GLU102D, GLU109C, GLU109D, GLU113C, GLU113D, GLY235C, GLY235D, GLY251C, GLY251D, GLY260C, GLY260D, GLY261C, GLY261D, GLY267C, GLY267D, GLY271C, GLY271D, GLY284C, GLY284D, GLY289C, GLY289D, HIS103C, HIS103D, HIS238C, HIS238D, HIS286C, HIS286D, HIS49C, HIS49D, ILE234D, ILE254C, ILE254D, ILE263C, ILE263D, ILE277C, ILE277D, ILE287C, ILE287D, ILE291C, ILE291D, LEU111C, LEU111D, LEU265C, LEU265D, LEU268C, LEU268D, LEU282C, LEU282D, LEU285C, LEU285D, LEU94D, LYS161C, LYS161D, LYS164D, LYS283C, LYS283D, LYS58C, PHE250C, PHE250D, PHE273C, PHE273D, PHE278C, PHE278D, PRO269C, PRO269D, PRO270C, PRO270D, PRO274C, PRO274D, PRO276C, PRO276D, PRO56C, PRO56D, SER114C, SER114D, SER246C, SER246D, SER248C, SER290C, SER290D, THR106C, THR106D, THR110C, THR110D, THR158C, THR158D, THR166C, THR166D, THR262C, THR262D, THR275C, THR275D, THR46C, THR46D, TRP108C, TRP108D, TRP173C, TRP55C, TRP55D, TRP93C, TRP93D, TYR120C, TYR120D, VAL242C, VAL242D, VAL245C, VAL245D, VAL266C, VAL266D, VAL280C, VAL280D, VAL281C, VAL281D, VAL292C, VAL292D, VAL57C, VAL57D
• E-F: ALA244E, ALA244F, ALA249E, ALA249F, ALA253F, ALA264E, ALA264F, ALA288E, ALA288F, ARG169E, ARG169F, ARG258E, ARG258F, ARG259E, ARG259F, ASN117E, ASN117F, ASN167E, ASN167F, ASN247E, ASN247F, ASP272E, ASP272F, ASP279E, ASP279F, ASP54E, ASP54F, CYS101E, CYS101F, CYS112E, CYS112F, GLN115E, GLN115F, GLN165E, GLN165F, GLN172E, GLN172F, GLN231F, GLU102E, GLU102F, GLU109E, GLU109F, GLU113E, GLU113F, GLY235E, GLY235F, GLY251E, GLY251F, GLY260E, GLY260F, GLY261E, GLY261F, GLY267E, GLY267F, GLY271E, GLY271F, GLY284E, GLY284F, GLY289E, GLY289F, HIS103E, HIS103F, HIS238E, HIS238F, HIS286E, HIS286F, HIS49E, HIS49F, ILE234F, ILE254E, ILE254F, ILE263E, ILE263F, ILE277E, ILE277F, ILE287E, ILE287F, ILE291E, ILE291F, LEU111E, LEU111F, LEU265E, LEU265F, LEU268E, LEU268F, LEU282E, LEU282F, LEU285E, LEU285F, LEU94F, LYS161E, LYS161F, LYS164F, LYS283E, LYS283F, LYS58E, PHE250E, PHE250F, PHE273E, PHE273F, PHE278E, PHE278F, PRO269E, PRO269F, PRO270E, PRO270F, PRO274E, PRO274F, PRO276E, PRO276F, PRO56E, PRO56F, SER114E, SER114F, SER246E, SER246F, SER248E, SER290E, SER290F, THR106E, THR106F, THR110E, THR110F, THR158E, THR158F, THR166E, THR166F, THR262E, THR262F, THR275E, THR275F, THR46E, THR46F, TRP108E, TRP108F, TRP173E, TRP55E, TRP55F, TRP93E, TRP93F, TYR120E, TYR120F, VAL242E, VAL242F, VAL245E, VAL245F, VAL266E, VAL266F, VAL280E, VAL280F, VAL281E, VAL281F, VAL292E, VAL292F, VAL57E, VAL57F
• E-G: ALA296E, ALA296G, ARG295E, ARG295G, ARG82E, ARG82G, ASN135E, ASN135G, ASP297E, ASP297G, ASP303E, ASP303G, CYS100E, CYS100G, CYS101E, CYS101G, CYS104E, CYS104G, CYS98E, CYS98G, GLN299E, GLN299G, GLU102E, GLU102G, GLU109E, GLU109G, GLU300E, GLU300G, GLY107E, GLY107G, GLY99E, GLY99G, HIS103E, HIS103G, ILE139E, ILE139G, LEU105E, LEU105G, LEU298E, LEU298G, LYS164E, LYS164G, THR106E, THR106G, THR294E, THR294G, THR81E, THR81G, TRP108E, TRP108G, TYR136E, TYR136G
• E-H: ALA168E, ALA168H, ALA190E, ALA190H, ALA192E, ALA192H, ALA296E, ALA296H, ARG169E, ARG169H, ARG191E, ARG191H, ASP297E, ASP297H, ASP303E, ASP303H, GLN172E, GLN172H, GLU300E, GLU300H, GLU307E, GLU307H, GLY171E, GLY171H, GLY194E, GLY194H, HIS196E, HIS196H, HIS238E, HIS238H, LEU195E, LEU195H, LEU309E, LEU309H, LYS161E, LYS161H, LYS164E, LYS164H, MET193E, MET193H, PHE304E, PHE304H, PRO170E, PRO170H, SER216H, THR294H, TRP173E, TRP173H, TYR160E, TYR160H, TYR189E, TYR189H
• F-G: ALA168F, ALA168G, ALA190F, ALA190G, ALA192F, ALA192G, ALA296F, ALA296G, ARG169F, ARG169G, ARG191F, ARG191G, ASP297F, ASP297G, ASP303F, ASP303G, GLN172F, GLN172G, GLU300F, GLU300G, GLU307F, GLU307G, GLY171F, GLY171G, GLY194F, GLY194G, HIS196F, HIS196G, HIS238F, HIS238G, LEU163F, LEU163G, LEU195F, LEU195G, LEU309F, LEU309G, LYS161F, LYS161G, LYS164F, LYS164G, MET193F, MET193G, PHE304F, PHE304G, PRO170F, PRO170G, SER216G, TRP173F, TRP173G, TYR160F, TYR160G, TYR189F, TYR189G
• F-H: ALA296F, ALA296H, ARG295F, ARG295H, ARG82F, ARG82H, ASN135F, ASN135H, ASP297F, ASP297H, CYS100F, CYS100H, CYS101F, CYS101H, CYS104F, CYS104H, CYS98F, CYS98H, GLN299F, GLN299H, GLU102F, GLU102H, GLU109F, GLU109H, GLU300F, GLU300H, GLY107F, GLY107H, GLY99F, GLY99H, HIS103F, HIS103H, ILE139F, ILE139H, LEU105F, LEU105H, LEU298F, LEU298H, LYS164F, LYS164H, PRO134F, PRO134H, THR106F, THR106H, THR294F, THR294H, THR81F, THR81H, TRP108F, TRP108H, TYR136F, TYR136H
• G-H: ALA244G, ALA244H, ALA249G, ALA249H, ALA253H, ALA264G, ALA264H, ALA288G, ALA288H, ARG169G, ARG169H, ARG258G, ARG258H, ARG259G, ARG259H, ASN117G, ASN117H, ASN167G, ASN167H, ASN247G, ASN247H, ASP272G, ASP272H, ASP279G, ASP279H, ASP54G, ASP54H, CYS101G, CYS112G, CYS112H, GLN115G, GLN115H, GLN165G, GLN165H, GLN172G, GLN172H, GLN231H, GLU102G, GLU102H, GLU109G, GLU109H, GLU113G, GLU113H, GLY235G, GLY235H, GLY251G, GLY251H, GLY260G, GLY260H, GLY261G, GLY261H, GLY267G, GLY267H, GLY271G, GLY271H, GLY284G, GLY284H, GLY289G, GLY289H, HIS103G, HIS103H, HIS238G, HIS238H, HIS286G, HIS286H, HIS49G, HIS49H, ILE234H, ILE254G, ILE254H, ILE263G, ILE263H, ILE277G, ILE277H, ILE287G, ILE287H, ILE291G, ILE291H, LEU111G, LEU111H, LEU265G, LEU265H, LEU268G, LEU268H, LEU282G, LEU282H, LEU285G, LEU285H, LEU94H, LYS161G, LYS161H, LYS164H, LYS283G, LYS283H, LYS58G, PHE250G, PHE250H, PHE273G, PHE273H, PHE278G, PHE278H, PRO269G, PRO269H, PRO270G, PRO270H, PRO274G, PRO274H, PRO276G, PRO276H, PRO56G, PRO56H, SER114G, SER114H, SER246G, SER246H, SER248G, SER290G, SER290H, THR106G, THR106H, THR110G, THR110H, THR158G, THR158H, THR166G, THR166H, THR262G, THR262H, THR275G, THR275H, THR46G, THR46H, TRP108G, TRP108H, TRP173G, TRP55G, TRP55H, TRP93G, TRP93H, TYR120G, TYR120H, VAL242G, VAL242H, VAL245G, VAL245H, VAL266G, VAL266H, VAL280G, VAL280H, VAL281G, VAL281H, VAL292G, VAL292H, VAL57G, VAL57H