1XCB

x-ray structure of a rex-family repressor/nadh complex from thermus aquaticus

• Total interactions analyzed: 21
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 211
  • Norm. En. per Res.: -4.192
• 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	-69.8445	-134.9931	-679.669	-884.5066	211	26	27	29715	5	34	38
A-E	-2.5273	-41.3385	-53.1547	-97.0205	38	7	2	2493	2	14	12
A-F	0.0	0.0	-17.0955	-17.0955	13	1	0	780	0	3	1
A-G	0.0	0.0	-40.6361	-40.6361	24	0	0	1864	0	2	1
B-D	0.0	0.0	-10.312	-10.312	10	0	0	320	0	0	0
B-E	-6.4445	-6.1062	-42.4028	-54.9535	25	5	1	1767	1	10	7
B-G	-20.1934	54.5211	-112.599	-78.2713	65	5	0	4921	0	24	33
C-D	-6.1805	-108.7857	-595.872	-710.8381	198	51	28	27901	5	26	32
C-E	0.0	0.0	-28.0292	-28.0292	19	1	0	1218	0	0	0
C-G	-9.8368	-22.4668	-60.4222	-92.7258	37	6	1	2870	1	14	13
D-E	-24.7599	77.4198	-94.3459	-41.686	64	7	0	4643	0	27	36
D-F	-3.3381	0.0	-35.4235	-38.7616	24	2	0	1633	0	2	1
D-G	0.0	-3.815	-42.3641	-46.1791	23	5	1	1724	1	10	6
E-F	-39.6403	-142.57	-644.694	-826.9043	207	44	30	28563	7	30	36

Interface residues

• A-B: ALA144A, ALA144B, ALA172A, ALA172B, ALA183A, ALA183B, ALA191A, ALA191B, ALA199A, ALA199B, ALA38A, ALA38B, ALA6A, ALA6B, ALA7A, ALA7B, ALA94A, ALA94B, ALA96A, ALA96B, ARG10A, ARG10B, ARG120A, ARG120B, ARG123A, ARG150A, ARG150B, ARG16A, ARG16B, ARG195A, ARG195B, ARG206A, ARG206B, ARG72A, ARG72B, ARG79A, ARG79B, ARG90A, ARG90B, ASN170A, ASN170B, ASN186A, ASN186B, ASN202A, ASN202B, ASN78A, ASN78B, ASP188A, ASP188B, ASP97A, ASP97B, CB9.267460.95199, CYS84A, CYS84B, GLN39A, GLN39B, GLN44A, GLN44B, GLU103B, GLU106A, GLU106B, GLU142A, GLU142B, GLU181A, GLU181B, GLU185A, GLU185B, GLU20A, GLU36A, GLU5A, GLU5B, GLY100A, GLY100B, GLY102A, GLY102B, GLY167A, GLY167B, GLY192A, GLY192B, GLY35A, GLY76A, GLY76B, GLY82A, GLY82B, GLY89A, GLY89B, GLY92A, GLY92B, HIS73A, HIS73B, ILE12A, ILE12B, ILE143A, ILE143B, ILE165A, ILE165B, ILE168A, ILE168B, ILE200A, ILE200B, ILE74A, ILE74B, ILE85A, ILE85B, ILE8A, ILE8B, LEU107A, LEU107B, LEU11A, LEU11B, LEU145A, LEU145B, LEU146A, LEU146B, LEU15A, LEU15B, LEU169A, LEU169B, LEU190A, LEU190B, LEU193A, LEU193B, LEU196A, LEU196B, LEU201A, LEU201B, LEU71A, LEU71B, LEU75A, LEU75B, LEU77A, LEU77B, LEU83A, LEU83B, LEU91A, LEU91B, LEU95A, LEU95B, LYS166A, LYS166B, LYS180A, LYS180B, LYS204A, LYS204B, LYS2A, LYS2A5, LYS47A, LYS80A, PHE101A, PHE101B, PHE105A, PHE105B, PHE171A, PHE171B, PHE189A, PHE189B, PHE198A, PHE198B, PHE52A, PHE52B, PRO149B, PRO173A, PRO173B, PRO179A, PRO179B, PRO203A, PRO203B, PRO4A, PRO4B, PRO99A, PRO99B, SER104A, SER104B, SER197A, SER197B, SER93A, SER93B, SER9A, SER9B, THR13A, THR13B, THR147A, THR147B, THR194A, THR194B, THR41A, THR41B, TRP205A, TRP205B, TRP81A, TRP81B, TYR51A, TYR51B, TYR98A, TYR98B, VAL122A, VAL122B, VAL174A, VAL174B, VAL175B, VAL178A, VAL178B, VAL182A, VAL182B, VAL184A, VAL184B, VAL187A, VAL187B, VAL3A, VAL40A, VAL40B
• A-E: ALA152E, ALA42A, ARG150E, ARG46A, ARG58A, ARG90E, ASP112E, ASP114E, GLN154E, GLN44A, GLU116E, GLU151E, GLU32A, GLU36A, GLY56A, GLY59A, GLY61A, GLY89E, HIS129E, LYS117E, LYS155E, LYS47A, PHE43A, PRO115E, PRO149E, PRO173E, PRO4A, SER30A, SER31A, THR41A, THR57A, TYR51A, TYR55A, TYR62A, VAL113E, VAL148E, VAL174E, VAL60A
• A-F: ALA96F, ARG123F, ARG58A, ASP97F, GLY100F, GLY56A, GLY59A, PRO99F, SER54A, THR57A, TYR55A, TYR98F, VAL60A
• A-G: ALA162G, ALA163G, ALA199A, ARG136G, ARG140G, ARG206A, ASN202A, ASP131G, GLN135G, GLY139G, GLY164G, ILE200A, LEU132G, LEU133G, LEU201A, LYS204A, PHE198A, PRO134G, PRO138G, PRO203A, SER197A, TRP205A, VAL137G, VAL161G
• B-D: GLY53B, GLY53D, LEU49B, PHE52B, SER50B, SER50D, SER54B, TYR51B, TYR55D, TYR62B
• B-E: ALA42B, ARG10B, ARG120E, ARG46B, ASP112E, ASP114E, ASP131E, GLN44B, GLU116E, GLU128E, GLY119E, HIS129E, LEU132E, LYS117E, LYS47B, PHE43B, PRO115E, PRO4B, THR41B, TYR51B, VAL113E, VAL118E, VAL130E, VAL40B, VAL45B
• B-G: ALA162B, ALA162G, ALA163B, ALA163G, ARG108B, ARG108G, ARG136B, ARG136G, ARG140B, ARG140G, ARG79B, ARG79G, ASN78B, ASN78G, GLN135B, GLN135G, GLU128B, GLU128G, GLU142B, GLU142G, GLU181B, GLU181G, GLY139B, GLY139G, GLY164B, GLY164G, GLY76B, GLY76G, GLY82B, GLY82G, HIS73B, HIS73G, ILE141B, ILE141G, ILE143B, ILE165B, ILE165G, ILE74B, ILE74G, LEU132B, LEU132G, LEU133B, LEU133G, LEU160G, LYS166B, LYS166G, LYS180B, LYS180G, LYS80B, LYS80G, PHE52B, PHE52G, PRO134B, PRO134G, PRO138B, PRO138G, PRO179B, PRO179G, TRP81B, TRP81G, VAL137B, VAL137G, VAL161B, VAL161G, VAL182G
• C-D: ALA144C, ALA144D, ALA172C, ALA172D, ALA183C, ALA183D, ALA191C, ALA191D, ALA199C, ALA199D, ALA38C, ALA38D, ALA6C, ALA6D, ALA7C, ALA7D, ALA94C, ALA94D, ALA96C, ALA96D, ARG10C, ARG10D, ARG120C, ARG120D, ARG123C, ARG150C, ARG150D, ARG16C, ARG16D, ARG195C, ARG195D, ARG72C, ARG72D, ARG79C, ARG79D, ARG90C, ARG90D, ASN170C, ASN170D, ASN186C, ASN186D, ASN202C, ASN202D, ASN78C, ASN78D, ASP188C, ASP188D, ASP97C, ASP97D, CYS84C, CYS84D, GLN39C, GLN39D, GLN44C, GLN44D, GLU106C, GLU106D, GLU142C, GLU142D, GLU151D, GLU181C, GLU181D, GLU185C, GLU185D, GLU20C, GLU5C, GLU5D, GLY100C, GLY100D, GLY102C, GLY102D, GLY167C, GLY167D, GLY192C, GLY192D, GLY76C, GLY76D, GLY82C, GLY89C, GLY89D, GLY92C, GLY92D, HIS73C, HIS73D, ILE12C, ILE12D, ILE143C, ILE143D, ILE165C, ILE165D, ILE168C, ILE168D, ILE200C, ILE200D, ILE74C, ILE74D, ILE85C, ILE85D, ILE8C, ILE8D, LEU107C, LEU107D, LEU11C, LEU11D, LEU145C, LEU145D, LEU146D, LEU15C, LEU15D, LEU169C, LEU169D, LEU190C, LEU190D, LEU193C, LEU193D, LEU196C, LEU196D, LEU201C, LEU201D, LEU71C, LEU71D, LEU75C, LEU75D, LEU77C, LEU77D, LEU83C, LEU83D, LEU91C, LEU91D, LEU95C, LEU95D, LYS166C, LYS166D, LYS180C, LYS180D, LYS204C, LYS204D, LYS2C, LYS47C, PHE101C, PHE101D, PHE105C, PHE105D, PHE171C, PHE171D, PHE189C, PHE189D, PHE198C, PHE198D, PHE43C, PHE52C, PHE52D, PRO149D, PRO173C, PRO173D, PRO203C, PRO203D, PRO4C, PRO4D, PRO99C, PRO99D, SER104C, SER104D, SER197C, SER197D, SER93C, SER93D, SER9C, SER9D, THR13C, THR13D, THR147C, THR147D, THR194C, THR194D, THR41C, THR41D, TRP205D, TRP81C, TRP81D, TYR51C, TYR51D, TYR98C, TYR98D, VAL122C, VAL122D, VAL174C, VAL174D, VAL175D, VAL182C, VAL182D, VAL184C, VAL184D, VAL187C, VAL187D, VAL3C, VAL40C, VAL40D
• C-E: ALA162E, ALA163E, ALA199C, ARG136E, ARG140E, ASN202C, GLN135E, GLY139E, GLY164E, ILE200C, LEU132E, LEU133E, LEU201C, PHE198C, PRO134E, PRO138E, PRO203C, SER197C, VAL137E
• C-G: ALA152G, ALA153G, ALA156G, ALA42C, ARG150G, ARG28C, ARG46C, ARG58C, ASP112G, ASP114G, GLN154G, GLN44C, GLU116G, GLU151G, GLU32C, GLY56C, GLY59C, GLY61C, HIS129G, LYS117G, LYS155G, LYS47C, PHE43C, PRO115G, PRO149G, PRO173G, SER30C, SER31C, THR41C, THR57C, TYR51C, TYR55C, TYR62C, VAL113G, VAL118G, VAL148G, VAL60C
• D-E: ALA162D, ALA162E, ALA163D, ALA163E, ARG108D, ARG108E, ARG136D, ARG136E, ARG140D, ARG140E, ARG69D, ARG79D, ARG79E, ASN78D, ASN78E, GLN135D, GLN135E, GLU128D, GLU142D, GLU142E, GLU181D, GLU181E, GLY139D, GLY139E, GLY164D, GLY164E, GLY167D, GLY76D, GLY76E, GLY82D, GLY82E, HIS73D, HIS73E, ILE141D, ILE141E, ILE143D, ILE143E, ILE165D, ILE165E, ILE74D, ILE74E, LEU132D, LEU133D, LEU133E, LEU160D, LYS166D, LYS166E, LYS80D, LYS80E, PHE52D, PRO134D, PRO134E, PRO138D, PRO138E, PRO179D, PRO179E, TRP81D, TRP81E, VAL137D, VAL137E, VAL161D, VAL161E, VAL182D, VAL182E
• D-F: ALA162D, ALA163D, ALA199F, ARG136D, ARG140D, ARG206F, ASN202F, GLN135D, GLY139D, GLY164D, ILE200F, LEU132D, LEU133D, LEU159D, LEU201F, LYS204F, PHE198F, PRO134D, PRO138D, PRO203F, SER197F, TRP205F, VAL137D, VAL161D
• D-G: ALA42D, ARG10D, ARG120G, ARG46D, ASP112G, ASP114G, ASP131G, GLN44D, GLU116G, GLU128G, GLY119G, HIS129G, LEU132G, LYS117G, LYS47D, PHE43D, PRO115G, THR41D, VAL113G, VAL118G, VAL130G, VAL40D, VAL45D
• E-F: ALA144E, ALA144F, ALA172E, ALA172F, ALA183E, ALA183F, ALA191E, ALA191F, ALA199E, ALA199F, ALA38E, ALA38F, ALA6E, ALA6F, ALA7E, ALA7F, ALA94E, ALA94F, ALA96E, ALA96F, ARG10E, ARG10F, ARG120E, ARG120F, ARG123E, ARG123F, ARG150E, ARG150F, ARG16E, ARG16F, ARG195E, ARG195F, ARG206F, ARG72E, ARG72F, ARG79E, ARG79F, ARG90E, ARG90F, ASN170E, ASN170F, ASN186E, ASN186F, ASN202E, ASN202F, ASN78E, ASN78F, ASP188E, ASP188F, ASP97E, ASP97F, CYS84E, CYS84F, GLN39E, GLN39F, GLN44E, GLN44F, GLU106E, GLU106F, GLU142E, GLU142F, GLU151E, GLU181E, GLU181F, GLU185E, GLU185F, GLU207F, GLU20E, GLU20F, GLU36E, GLU36F, GLU5E, GLU5F, GLY100E, GLY100F, GLY102E, GLY102F, GLY167E, GLY167F, GLY192E, GLY192F, GLY35E, GLY76E, GLY76F, GLY82E, GLY89E, GLY89F, GLY92E, GLY92F, HIS73E, HIS73F, ILE12E, ILE12F, ILE143E, ILE143F, ILE165E, ILE165F, ILE168E, ILE168F, ILE200E, ILE200F, ILE74E, ILE74F, ILE85F, ILE8E, ILE8F, LEU107E, LEU107F, LEU11E, LEU11F, LEU145E, LEU145F, LEU146E, LEU146F, LEU15E, LEU15F, LEU169E, LEU169F, LEU190E, LEU190F, LEU193E, LEU193F, LEU196E, LEU196F, LEU201E, LEU201F, LEU71E, LEU71F, LEU75E, LEU75F, LEU77E, LEU77F, LEU83E, LEU83F, LEU91E, LEU91F, LEU95E, LEU95F, LYS166E, LYS166F, LYS180E, LYS180F, LYS204F, LYS2E, LYS80E, PHE101E, PHE101F, PHE105E, PHE105F, PHE171E, PHE171F, PHE189E, PHE189F, PHE198E, PHE198F, PHE43E, PHE43F, PHE52E, PHE52F, PRO149E, PRO173E, PRO173F, PRO179E, PRO203E, PRO203F, PRO4E, PRO4F, PRO99E, PRO99F, SER104E, SER104F, SER197E, SER197F, SER93E, SER93F, SER9E, SER9F, THR13E, THR13F, THR147E, THR147F, THR194E, THR194F, THR41E, TRP205F, TRP81E, TRP81F, TYR51F, TYR98E, TYR98F, VAL122E, VAL122F, VAL174E, VAL174F, VAL175E, VAL175F, VAL178E, VAL182E, VAL182F, VAL184E, VAL184F, VAL187E, VAL187F, VAL3E, VAL3F, VAL40E, VAL40F