3PQK

crystal structure of the transcriptional repressor bigr from xylella fastidiosa

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 58
  • Norm. En. per Res.: -3.5036
• Hub Node: B(3)

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	-34.3399	2.9358	-310.761	-342.1651	106	6	18	13244	0	19	24
A-D	-45.2378	-35.054	-122.915	-203.2067	58	5	0	5061	2	24	17
B-D	0.0	0.0	-12.524	-12.524	6	2	0	442	0	2	3
B-E	-46.5485	-36.2092	-116.409	-199.1667	57	5	0	4813	2	24	18
B-F	0.0	0.0	-0.117	-0.117	3	0	0	31	0	1	3
C-D	-36.9529	2.9145	-332.286	-366.3244	109	8	18	14196	0	22	25
E-F	-33.8815	5.5612	-333.365	-361.6853	106	7	18	14009	0	22	25

Interface residues

• A-B: ALA102A, ALA102B, ALA109A, ALA109B, ALA22A, ALA22B, ALA26A, ALA26B, ALA96A, ALA96B, ALA97A, ALA97B, ARG15B, ARG21A, ARG21B, ARG37A, ARG37B, ASN101A, ASN101B, ASN23A, ASN23B, ASN27A, ASN27B, ASP17A, ASP17B, CYS108A, CYS108B, CYS42A, CYS42B, GLN110A, GLN110B, GLN113A, GLN56A, GLN56B, GLN57A, GLN57B, GLN98A, GLN98B, GLU111A, GLU111B, GLU16A, GLU16B, GLU19A, GLU19B, GLU24A, GLU24B, GLU53A, GLU55A, GLU55B, GLY59A, GLY59B, HIS34A, HIS34B, ILE106A, ILE106B, ILE58A, ILE58B, ILE60A, ILE60B, LEU103A, LEU103B, LEU28A, LEU28B, LEU29A, LEU29B, LEU32A, LEU32B, LEU38A, LEU38B, LEU40A, LEU40B, LEU54A, LEU54B, LEU99A, LEU99B, LYS20A, LYS20B, LYS30A, LYS30B, LYS95A, LYS95B, MET18A, MET18B, PHE107A, PHE107B, PRO35A, PRO35B, SER33A, SER33B, THR105A, THR105B, THR14B, THR31A, THR31B, THR43A, THR43B, TYR104A, TYR104B, VAL100A, VAL100B, VAL25A, VAL25B, VAL36A, VAL36B, VAL41A, VAL41B
• A-D: ALA114A, ALA94D, ALA96D, ARG37D, ARG73D, ARG81A, ARG81D, ARG82A, ARG82D, ARG90D, ASN27D, ASN83A, ASN83D, GLN113A, GLN56A, GLN57A, GLN86A, GLN86D, GLU111A, GLU24D, GLU46A, GLU48A, GLU53A, GLU55A, GLU74D, GLU79D, GLU93D, GLY47A, GLY52A, GLY70D, GLY76D, ILE58A, ILE77D, ILE84A, ILE84D, ILE87A, ILE87D, LEU28D, LEU54A, LEU69D, LEU72D, LYS112A, LYS85A, LYS85D, LYS95D, PHE49A, PHE88A, PHE88D, SER50A, SER75D, THR31D, THR43A, THR80D, THR92D, TYR89A, TYR89D, VAL71D, VAL78D
• B-D: ARG15B, ARG81D, ARG82D, ASN83D, ILE84D, THR14B
• B-E: ALA114E, ALA94B, ALA96B, ARG37B, ARG73B, ARG81B, ARG81E, ARG82B, ARG82E, ARG90B, ASN27B, ASN83B, ASN83E, GLN113E, GLN56E, GLN57E, GLN86B, GLN86E, GLU111E, GLU24B, GLU46E, GLU48E, GLU53E, GLU74B, GLU79B, GLU93B, GLY47E, GLY52E, GLY70B, GLY76B, ILE58E, ILE77B, ILE84B, ILE84E, ILE87B, ILE87E, LEU28B, LEU54E, LEU69B, LEU72B, LYS112E, LYS85B, LYS85E, LYS95B, PHE49E, PHE88B, PHE88E, SER50E, SER75B, THR31B, THR43E, THR80B, THR92B, TYR89B, TYR89E, VAL71B, VAL78B
• B-F: ARG15F, ASN83B, ILE84B
• C-D: ALA102C, ALA102D, ALA109C, ALA109D, ALA22C, ALA22D, ALA26C, ALA26D, ALA96C, ALA96D, ALA97C, ALA97D, ARG15C, ARG15D, ARG21C, ARG21D, ARG37C, ARG37D, ASN101C, ASN101D, ASN23C, ASN23D, ASN27C, ASN27D, ASP17C, ASP17D, CYS108C, CYS108D, CYS42C, CYS42D, GLN110C, GLN110D, GLN113C, GLN113D, GLN56C, GLN56D, GLN57C, GLN57D, GLN98C, GLN98D, GLU111C, GLU111D, GLU16C, GLU19C, GLU19D, GLU24C, GLU24D, GLU53C, GLU55C, GLU55D, GLY59C, GLY59D, GLY61D, HIS34C, HIS34D, ILE106C, ILE106D, ILE58C, ILE58D, ILE60C, ILE60D, LEU103C, LEU103D, LEU28C, LEU28D, LEU29C, LEU29D, LEU32C, LEU32D, LEU38C, LEU38D, LEU40C, LEU40D, LEU54C, LEU54D, LEU99C, LEU99D, LYS20C, LYS20D, LYS30C, LYS30D, LYS95C, LYS95D, MET18C, MET18D, PHE107C, PHE107D, PRO35C, PRO35D, SER33C, SER33D, THR105C, THR105D, THR14C, THR14D, THR31C, THR31D, THR43C, THR43D, TYR104C, TYR104D, VAL100C, VAL100D, VAL25C, VAL25D, VAL36C, VAL36D, VAL41C, VAL41D
• E-F: ALA102E, ALA102F, ALA109E, ALA109F, ALA22E, ALA22F, ALA26E, ALA26F, ALA96E, ALA96F, ALA97E, ALA97F, ARG15E, ARG15F, ARG21E, ARG21F, ARG37E, ARG37F, ASN101E, ASN101F, ASN23E, ASN23F, ASN27E, ASN27F, ASP17E, ASP17F, CYS108E, CYS108F, CYS42E, CYS42F, GLN110E, GLN110F, GLN113F, GLN56E, GLN56F, GLN57E, GLN57F, GLN98E, GLN98F, GLU111E, GLU111F, GLU16F, GLU19E, GLU19F, GLU24E, GLU24F, GLU53F, GLU55E, GLU55F, GLY59E, GLY59F, HIS34E, HIS34F, ILE106E, ILE106F, ILE58E, ILE58F, ILE60E, ILE60F, LEU103E, LEU103F, LEU28E, LEU28F, LEU29E, LEU29F, LEU32E, LEU32F, LEU38E, LEU38F, LEU40E, LEU40F, LEU54E, LEU54F, LEU99E, LEU99F, LYS20E, LYS20F, LYS30E, LYS30F, LYS95E, LYS95F, MET18E, MET18F, PHE107E, PHE107F, PRO35E, PRO35F, SER33E, SER33F, THR105E, THR105F, THR14E, THR31E, THR31F, THR43E, THR43F, TYR104E, TYR104F, VAL100E, VAL100F, VAL25E, VAL25F, VAL36E, VAL36F, VAL41E, VAL41F