3E6M

the crystal structure of a marr family transcriptional regulator from silicibacter pomeroyi dss.

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 186
  • Norm. En. per Res.: -4.866
• Hub Node: A(5)

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	-58.6957	-59.8356	-743.262	-861.7933	189	48	38	33203	5	31	34
A-C	0.0	0.0	-0.1131	-0.1131	6	0	0	44	0	0	4
A-D	-27.6754	-32.4749	-94.8062	-154.9565	44	7	0	3604	1	14	14
A-E	-19.2906	0.0	-36.4473	-55.7379	21	2	0	1202	0	2	3
A-F	-16.8249	-55.0659	-27.8988	-99.7896	43	2	0	1728	2	17	13
B-C	-17.8337	-41.5289	-97.2069	-156.5695	43	5	0	3809	1	13	13
B-D	0.0	0.0	-0.3818	-0.3818	6	0	0	78	0	0	0
C-D	-66.9614	-68.689	-769.432	-905.0824	186	44	36	34161	6	29	36
D-E	-3.312	-10.0238	-36.2149	-49.5506	19	3	0	1470	0	10	3
D-F	-11.1305	-16.4552	-4.2624	-31.848	11	1	0	207	1	10	9
E-F	-46.4813	-48.2407	-738.732	-833.454	188	40	35	33154	3	33	36
E-G	0.0	5.7107	-0.9337	4.777	16	0	0	150	0	4	5
E-H	-4.5979	-35.3187	-89.077	-128.9936	43	6	1	3649	1	15	15
F-G	-20.1294	-40.1254	-79.9546	-140.2094	47	6	0	3685	2	14	14
F-H	0.0	0.0	-2.8422	-2.8422	7	0	0	126	0	0	1
G-H	-28.6302	-55.1683	-748.415	-832.2135	190	50	35	34184	4	34	37

Interface residues

• A-B: ALA119A, ALA119B, ALA130A, ALA130B, ALA61A, ALA61B, ALA71A, ALA71B, ARG30A, ARG30B, ARG54A, ARG54B, ASN126A, ASN126B, ASN135A, ASN135B, ASN21A, ASN21B, ASP127A, ASP127B, ASP137A, ASP137B, ASP139A, ASP139B, ASP157B, CYS144A, CYS144B, GLN142A, GLN142B, GLN69A, GLN69B, GLU120A, GLU120B, GLU131A, GLU131B, GLU146A, GLU146B, GLU150A, GLU150B, GLU19A, GLU19B, GLU38A, GLU38B, GLU64B, GLU77A, GLU77B, GLY114B, GLY134A, GLY134B, GLY149A, GLY149B, GLY154A, GLY154B, GLY15A, GLY15B, GLY18A, GLY18B, GLY63A, GLY63B, GLY74A, GLY74B, HIS129A, HIS129B, HIS33A, HIS33B, ILE121A, ILE121B, ILE125A, ILE125B, ILE145A, ILE145B, ILE151A, ILE151B, ILE31A, ILE31B, ILE34A, ILE34B, LEU110A, LEU110B, LEU118A, LEU118B, LEU124A, LEU124B, LEU132A, LEU132B, LEU141A, LEU141B, LEU148A, LEU148B, LEU152A, LEU152B, LEU20A, LEU20B, LEU24A, LEU24B, LEU27A, LEU27B, LEU28A, LEU28B, LEU39A, LEU39B, LEU43B, LEU48B, LEU53A, LEU53B, LEU55B, LEU56A, LEU56B, LEU59A, LEU59B, LEU65A, LEU65B, LEU73A, LEU73B, LYS115A, LYS115B, LYS116B, LYS117B, LYS140A, LYS140B, LYS153A, LYS153B, LYS155A, LYS155B, PHE128A, PHE128B, PHE12A, PHE12B, PHE23A, PHE23B, PRO10A, PRO10B, PRO123A, PRO123B, PRO138A, PRO138B, PRO13A, PRO13B, PRO17A, PRO17B, PRO25A, PRO25B, SER11A, SER11B, SER122A, SER122B, SER16A, SER16B, SER22A, SER22B, SER36A, SER36B, SER37A, SER37B, SER57A, SER57B, SER58A, SER58B, SER60A, SER60B, THR143A, THR143B, THR156A, THR156B, THR29A, THR29B, THR32A, THR32B, THR50A, THR50B, THR72A, THR72B, TRP35A, TRP35B, TYR14A, TYR14B, TYR158B, TYR26A, TYR26B, TYR62A, TYR62B, VAL133A, VAL133B, VAL136A, VAL136B, VAL147A, VAL147B, VAL75A, VAL75B
• A-C: ARG104A, ARG104C, GLN78C, LYS155A, LYS9A, LYS9C
• A-D: ALA130D, ALA42D, ALA44D, ALA71A, ARG104A, ARG106A, ARG83A, ARG96A, ASN126D, ASN135D, ASN40D, ASP127D, ASP86A, GLN103A, GLN41D, GLN69A, GLN78A, GLU120D, GLU131D, GLU38D, GLU46D, GLU77A, GLY68A, ILE121D, ILE125D, LEU124D, LEU39D, LEU43D, LEU48D, LYS105A, LYS117D, LYS47D, PHE128D, PRO123D, SER122D, SER45D, SER79A, SER82A, THR107A, THR66A, THR72A, THR80A, THR81A, VAL67A
• A-E: ALA94A, ALA95A, ASN21E, ASP86A, ASP90A, GLN87A, GLU19E, GLU91A, GLY15E, GLY18E, GLY92A, LEU20E, LEU88A, LEU93A, LYS113A, PRO17E, SER16E, SER22E, THR111A, TYR14E, VAL89A
• A-F: ALA61F, ALA94A, ALA95A, ARG104F, ARG106A, ARG112A, ARG83A, ARG96A, ASP102A, ASP157F, ASP86A, ASP90A, GLN103A, GLN103F, GLN69F, GLU64A, GLU64F, GLU91A, GLY63A, GLY63F, GLY92A, ILE98A, ILE98F, LEU110A, LEU59F, LEU65F, LYS105F, LYS113A, LYS153F, SER58F, SER60F, SER97A, SER97F, SER99F, THR107A, THR107F, THR111A, TYR158F, TYR62F, VAL108F, VAL109A, VAL109F, VAL89A
• B-C: ALA119B, ALA130B, ALA42B, ALA44B, ALA71C, ARG106C, ARG83C, ARG96C, ASN126B, ASN135B, ASN40B, ASP127B, ASP86C, GLN41B, GLN69C, GLN78C, GLU120B, GLU131B, GLU38B, GLU46B, GLU77C, GLY134B, GLY68C, ILE121B, ILE125B, LEU124B, LEU39B, LEU43B, LEU48B, LYS105C, LYS117B, LYS47B, PHE128B, PRO123B, SER122B, SER45B, SER79C, SER82C, THR107C, THR66C, THR80C, THR81C, VAL67C
• B-D: GLN41B, GLN41D, HIS33B, HIS33D, SER37B, SER37D
• C-D: ALA119C, ALA119D, ALA130C, ALA130D, ALA61C, ALA61D, ALA71C, ALA71D, ARG30C, ARG30D, ARG54C, ARG54D, ASN126C, ASN126D, ASN135C, ASN135D, ASN21C, ASN21D, ASP127C, ASP127D, ASP137C, ASP137D, ASP139C, ASP139D, ASP157D, CYS144C, CYS144D, GLN142C, GLN142D, GLN69C, GLN69D, GLU120D, GLU131C, GLU131D, GLU146C, GLU146D, GLU150C, GLU150D, GLU19C, GLU19D, GLU38C, GLU38D, GLU64D, GLU77C, GLU77D, GLY114D, GLY134C, GLY134D, GLY149C, GLY149D, GLY154C, GLY154D, GLY15C, GLY15D, GLY18C, GLY18D, GLY63C, GLY63D, GLY74C, GLY74D, HIS129C, HIS129D, HIS33C, HIS33D, ILE121C, ILE121D, ILE125C, ILE125D, ILE145C, ILE145D, ILE151C, ILE151D, ILE31C, ILE31D, ILE34C, ILE34D, LEU110C, LEU110D, LEU118C, LEU118D, LEU124D, LEU132C, LEU132D, LEU141C, LEU141D, LEU148C, LEU148D, LEU152C, LEU152D, LEU20C, LEU20D, LEU24C, LEU24D, LEU27C, LEU27D, LEU28C, LEU28D, LEU39C, LEU39D, LEU43D, LEU48D, LEU53C, LEU53D, LEU55D, LEU56C, LEU56D, LEU59C, LEU59D, LEU65C, LEU65D, LEU73C, LEU73D, LYS115C, LYS115D, LYS116D, LYS117D, LYS140C, LYS140D, LYS153C, LYS153D, LYS155C, LYS155D, PHE128C, PHE128D, PHE12C, PHE12D, PHE23C, PHE23D, PRO10C, PRO10D, PRO123C, PRO123D, PRO138C, PRO13C, PRO13D, PRO17C, PRO17D, PRO25C, PRO25D, SER11C, SER11D, SER122C, SER122D, SER16C, SER16D, SER22C, SER22D, SER36C, SER36D, SER37C, SER37D, SER57C, SER57D, SER58C, SER58D, SER60C, SER60D, THR143C, THR143D, THR156C, THR156D, THR29C, THR29D, THR32C, THR32D, THR50C, THR50D, THR72C, THR72D, TRP35C, TRP35D, TYR14C, TYR14D, TYR158D, TYR26C, TYR26D, TYR62C, TYR62D, VAL133C, VAL133D, VAL136C, VAL136D, VAL147C, VAL147D, VAL75C, VAL75D
• D-E: ALA119D, ARG112D, ASN135E, ASP137E, ASP139E, GLY114D, GLY134E, LEU110D, LEU118D, LEU141E, LYS113D, LYS115D, LYS116D, LYS117D, LYS140E, PRO138E, THR111D, VAL133E, VAL136E
• D-F: ALA119D, ARG112D, ASP157F, GLU120D, GLU150F, GLY154F, LYS113D, LYS116D, LYS153F, PRO123D, VAL147F
• E-F: ALA119E, ALA119F, ALA130E, ALA130F, ALA61E, ALA61F, ALA71E, ALA71F, ARG30E, ARG30F, ARG54E, ARG54F, ASN126E, ASN126F, ASN135E, ASN135F, ASN21E, ASN21F, ASP127E, ASP127F, ASP137E, ASP137F, ASP139E, ASP139F, ASP157E, ASP157F, CYS144E, CYS144F, GLN142E, GLN142F, GLN69E, GLN69F, GLU120F, GLU131E, GLU131F, GLU146E, GLU146F, GLU150E, GLU150F, GLU19E, GLU19F, GLU38E, GLU38F, GLU64F, GLU77E, GLU77F, GLY114F, GLY134E, GLY134F, GLY149E, GLY149F, GLY154E, GLY154F, GLY15E, GLY15F, GLY18E, GLY18F, GLY63E, GLY63F, GLY68E, GLY74E, GLY74F, HIS129E, HIS129F, HIS33E, HIS33F, ILE121E, ILE121F, ILE125E, ILE125F, ILE145E, ILE145F, ILE151E, ILE151F, ILE31E, ILE31F, ILE34E, ILE34F, LEU110E, LEU110F, LEU118E, LEU118F, LEU124E, LEU124F, LEU132E, LEU132F, LEU141E, LEU141F, LEU148E, LEU148F, LEU152E, LEU152F, LEU20E, LEU20F, LEU24E, LEU24F, LEU27E, LEU27F, LEU28E, LEU28F, LEU39E, LEU39F, LEU43E, LEU43F, LEU48F, LEU53E, LEU53F, LEU56E, LEU56F, LEU59E, LEU59F, LEU65E, LEU65F, LEU73E, LEU73F, LYS115F, LYS116F, LYS117F, LYS140E, LYS140F, LYS153E, LYS153F, LYS155E, LYS155F, PHE128E, PHE128F, PHE12E, PHE12F, PHE23E, PHE23F, PRO10E, PRO123E, PRO123F, PRO138F, PRO13E, PRO13F, PRO17E, PRO17F, PRO25E, PRO25F, SER11E, SER11F, SER122E, SER122F, SER16E, SER16F, SER22E, SER22F, SER36E, SER36F, SER37E, SER37F, SER57E, SER57F, SER58E, SER58F, SER60E, SER60F, THR143E, THR143F, THR156E, THR156F, THR29E, THR29F, THR32E, THR32F, THR50E, THR50F, THR72E, THR72F, TRP35E, TRP35F, TYR14E, TYR14F, TYR158E, TYR158F, TYR26E, TYR26F, TYR62E, TYR62F, VAL133E, VAL133F, VAL136E, VAL136F, VAL147E, VAL147F, VAL75E, VAL75F
• E-G: ARG104E, ARG104G, ASP157E, ASP157G, GLN78E, GLN78G, GLY154E, LYS105E, LYS105G, LYS155E, LYS155G, LYS9E, LYS9G, PRO8E, PRO8G, TYR158G
• E-H: ALA130H, ALA42H, ALA44H, ALA71E, ARG104E, ARG106E, ARG83E, ARG96E, ASN126H, ASN40H, ASP127H, ASP86E, GLN41H, GLN69E, GLN78E, GLU120H, GLU131H, GLU38H, GLU46H, GLU77E, GLY134H, GLY68E, HIS129H, ILE121H, ILE125H, LEU124H, LEU132H, LEU39H, LEU43H, LEU48H, LYS105E, LYS117H, LYS47H, PHE128H, PRO123H, SER45H, SER79E, SER82E, THR107E, THR66E, THR80E, THR81E, VAL67E
• F-G: ALA130F, ALA42F, ALA44F, ALA71G, ARG104G, ARG106G, ARG83G, ARG96G, ASN126F, ASN135F, ASN40F, ASP127F, ASP86G, GLN103G, GLN41F, GLN69G, GLN78G, GLU120F, GLU131F, GLU38F, GLU46F, GLU77G, GLY134F, GLY68G, HIS129F, ILE121F, LEU124F, LEU132F, LEU39F, LEU43F, LEU48F, LYS105G, LYS117F, LYS47F, PHE128F, PRO123F, SER45F, SER79G, SER82G, THR107G, THR66G, THR80G, THR81G, TYR158G, VAL133F, VAL136F, VAL67G
• F-H: GLN41F, GLN41H, GLU38H, HIS33F, HIS33H, SER37F, SER37H
• G-H: ALA119G, ALA119H, ALA130G, ALA130H, ALA61G, ALA61H, ALA71G, ALA71H, ARG30G, ARG30H, ARG54G, ARG54H, ASN126G, ASN126H, ASN135G, ASN135H, ASN21G, ASN21H, ASP127G, ASP127H, ASP137G, ASP137H, ASP139G, ASP139H, ASP157G, ASP157H, CYS144G, CYS144H, GLN142G, GLN142H, GLN69G, GLN69H, GLU120H, GLU131G, GLU131H, GLU146G, GLU146H, GLU150G, GLU150H, GLU19G, GLU19H, GLU38G, GLU38H, GLU64H, GLU77G, GLU77H, GLY114H, GLY134G, GLY134H, GLY149G, GLY149H, GLY154G, GLY154H, GLY15G, GLY15H, GLY18G, GLY18H, GLY63G, GLY63H, GLY74G, GLY74H, HIS129G, HIS129H, HIS33G, HIS33H, ILE121G, ILE121H, ILE125G, ILE125H, ILE145G, ILE145H, ILE151G, ILE151H, ILE31G, ILE31H, ILE34G, ILE34H, LEU110G, LEU110H, LEU118G, LEU118H, LEU124G, LEU124H, LEU132G, LEU132H, LEU141G, LEU141H, LEU148G, LEU148H, LEU152G, LEU152H, LEU20G, LEU20H, LEU24G, LEU24H, LEU27G, LEU27H, LEU28G, LEU28H, LEU39G, LEU39H, LEU43G, LEU48H, LEU53G, LEU53H, LEU56G, LEU56H, LEU59G, LEU59H, LEU65G, LEU65H, LEU70H, LEU73G, LEU73H, LYS115G, LYS115H, LYS116H, LYS117H, LYS140G, LYS140H, LYS153G, LYS153H, LYS155G, LYS155H, LYS9G, PHE128G, PHE128H, PHE12G, PHE12H, PHE23G, PHE23H, PRO10G, PRO10H, PRO123G, PRO123H, PRO138H, PRO13G, PRO13H, PRO17G, PRO17H, PRO25G, PRO25H, SER11G, SER11H, SER122G, SER122H, SER16G, SER16H, SER22G, SER22H, SER36G, SER36H, SER37G, SER37H, SER57G, SER57H, SER58G, SER58H, SER60G, SER60H, THR143G, THR143H, THR156G, THR156H, THR29G, THR29H, THR32G, THR32H, THR50G, THR50H, THR72G, THR72H, TRP35G, TRP35H, TYR14G, TYR14H, TYR158G, TYR158H, TYR26G, TYR26H, TYR62G, TYR62H, VAL133G, VAL133H, VAL136G, VAL136H, VAL147G, VAL147H, VAL75G, VAL75H