3HH0

crystal strucure of a transcriptional regulator, merr family from bacillus cereus

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 153
  • Norm. En. per Res.: -5.1807
• Hub Node: A(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	-10.517	-29.2051	-200.107	-239.8292	88	11	9	8332	3	26	26
A-C	-143.277	-88.5595	-560.808	-792.6446	153	40	19	22247	8	45	52
A-D	-40.1614	-38.0846	-70.9913	-149.2373	36	6	0	2279	2	4	10
B-C	-13.6486	-33.4515	-50.4662	-97.5663	34	2	0	2025	1	4	11
B-D	-89.1983	-54.934	-549.126	-693.2583	152	35	20	21969	4	41	48
C-D	-18.4241	-8.1625	-188.406	-214.9926	87	14	10	8450	1	29	28

Interface residues

• A-B: ALA92A, ALA92B, ARG17A, ARG17B, ARG20B, ARG81A, ARG81B, ARG87A, ARG87B, ARG96A, ARG96B, ASN26A, ASN26B, ASN67A, ASN67B, ASP23A, GLN127A, GLN127B, GLN66A, GLN66B, GLN71A, GLN71B, GLN82A, GLN82B, GLN86A, GLN86B, GLN94B, GLU134A, GLU64A, GLU64B, GLU77A, GLU88A, GLU88B, GLU93A, GLU93B, GLU95A, GLU95B, GLY59A, GLY59B, GLY63A, GLY63B, HIS84A, HIS84B, ILE130A, ILE130B, ILE25A, ILE25B, ILE52A, ILE52B, ILE65A, ILE65B, ILE68A, ILE68B, ILE69A, ILE69B, ILE74A, ILE74B, LEU27A, LEU27B, LEU28A, LEU28B, LEU62A, LEU62B, LEU70A, LEU70B, LEU90A, LEU90B, LEU91A, LEU91B, LYS24A, LYS24B, LYS99A, LYS99B, PHE60A, PHE60B, PHE79B, PHE85A, PHE85B, SER61A, SER61B, TYR21A, TYR21B, TYR22A, TYR22B, VAL78A, VAL78B, VAL89A, VAL89B
• A-C: ALA120A, ALA120C, ALA92A, ALA92C, ALA98A, ALA98C, ARG116A, ARG116C, ARG72A, ARG72C, ARG87A, ARG87C, ARG96A, ARG96C, ASN118A, ASN118C, ASN67A, ASN67C, ASP105A, ASP105C, ASP13A, ASP13C, ASP73A, ASP73C, GLN112A, GLN112C, GLN127A, GLN127C, GLN50A, GLN50C, GLN51A, GLN51C, GLN53A, GLN53C, GLN66C, GLN71A, GLN71C, GLN86A, GLN86C, GLN94A, GLN94C, GLU106A, GLU106C, GLU114A, GLU114C, GLU115A, GLU115C, GLU75A, GLU75C, GLU77A, GLU77C, GLU88A, GLU88C, GLU93A, GLU93C, GLU95A, GLU95C, GLY12A, GLY59A, GLY59C, HIS103A, HIS103C, HIS57A, HIS57C, HIS84A, HIS84C, ILE130A, ILE52A, ILE52C, ILE65A, ILE65C, ILE68A, ILE68C, ILE69A, ILE69C, ILE74A, ILE74C, ILE97A, ILE97C, LEU101A, LEU101C, LEU121A, LEU121C, LEU126A, LEU126C, LEU46A, LEU49A, LEU49C, LEU58A, LEU58C, LEU70A, LEU70C, LEU80A, LEU80C, LEU90A, LEU90C, LEU91A, LEU91C, LYS109A, LYS109C, LYS110A, LYS110C, LYS113A, LYS113C, LYS133A, LYS56A, LYS56C, LYS99A, LYS99C, PHE111A, PHE111C, PHE122A, PHE122C, PHE125A, PHE125C, PHE129A, PHE129C, PHE55A, PHE55C, PHE60A, PHE60C, PHE79A, PHE79C, SER102A, SER102C, SER123A, SER123C, SER124A, SER124C, SER54A, SER54C, THR108A, THR108C, THR128A, THR128C, THR76A, THR76C, TRP131A, TYR47A, TYR47C, VAL100A, VAL100C, VAL117A, VAL117C, VAL119A, VAL119C, VAL11A, VAL48A, VAL48C, VAL78A, VAL78C, VAL89A, VAL89C
• A-D: ALA18A, ALA18D, ALA9A, ALA9D, ARG17A, ARG17D, ARG20A, ARG20D, ASP13A, ASP13D, GLN53A, GLN53D, GLU7A, GLU7D, GLY12A, GLY12D, HIS57A, ILE5A, ILE5D, LEU19A, LEU19D, LEU49A, LEU49D, LYS56A, SER10A, SER10D, SER6A, SER6D, THR15A, THR15D, TYR22A, TYR22D, VAL14A, VAL14D, VAL16A, VAL16D
• B-C: ALA18B, ALA18C, ALA9B, ALA9C, ARG17B, ARG17C, ARG20C, ASP13B, ASP13C, GLN53B, GLN53C, GLU7B, GLU7C, GLY12B, GLY12C, HIS57C, ILE5C, LEU19C, LEU49B, LYS56B, LYS56C, SER10B, SER10C, SER6B, SER6C, THR15B, THR15C, TYR22B, TYR22C, VAL11B, VAL14B, VAL14C, VAL16B, VAL16C
• B-D: ALA120B, ALA120D, ALA92B, ALA92D, ALA98B, ALA98D, ARG116B, ARG116D, ARG72B, ARG72D, ARG81D, ARG87B, ARG87D, ARG96B, ARG96D, ASN118B, ASN118D, ASN67B, ASN67D, ASP105B, ASP105D, ASP73B, ASP73D, GLN112B, GLN112D, GLN127B, GLN127D, GLN50B, GLN50D, GLN51B, GLN51D, GLN53B, GLN53D, GLN66D, GLN71B, GLN71D, GLN82D, GLN86B, GLN86D, GLN94B, GLN94D, GLU106B, GLU106D, GLU114B, GLU114D, GLU115B, GLU115D, GLU75B, GLU75D, GLU77B, GLU77D, GLU88B, GLU88D, GLU93B, GLU93D, GLU95B, GLU95D, GLY12D, GLY59B, GLY59D, HIS103B, HIS103D, HIS57B, HIS57D, HIS84B, HIS84D, ILE130B, ILE130D, ILE52B, ILE52D, ILE65B, ILE65D, ILE68B, ILE68D, ILE69B, ILE69D, ILE74B, ILE74D, ILE97B, ILE97D, LEU101B, LEU101D, LEU121B, LEU121D, LEU126B, LEU126D, LEU46B, LEU46D, LEU49B, LEU49D, LEU58B, LEU58D, LEU70B, LEU70D, LEU80B, LEU80D, LEU90B, LEU90D, LEU91B, LEU91D, LYS109B, LYS109D, LYS110B, LYS110D, LYS113B, LYS113D, LYS56B, LYS56D, LYS99B, LYS99D, PHE111B, PHE111D, PHE122B, PHE122D, PHE125B, PHE125D, PHE129B, PHE129D, PHE55B, PHE55D, PHE60B, PHE60D, PHE79B, PHE79D, SER102B, SER102D, SER123B, SER123D, SER124B, SER124D, SER54B, SER54D, THR108B, THR108D, THR128B, THR128D, THR76B, THR76D, TYR47B, TYR47D, VAL100B, VAL100D, VAL117B, VAL117D, VAL119B, VAL119D, VAL48B, VAL48D, VAL78B, VAL78D, VAL89B, VAL89D
• C-D: ALA92C, ALA92D, ARG17C, ARG17D, ARG20C, ARG20D, ARG81C, ARG81D, ARG87C, ARG87D, ARG96C, ARG96D, ASN26C, ASN26D, ASN67C, ASN67D, GLN66C, GLN66D, GLN71C, GLN71D, GLN82C, GLN82D, GLN86C, GLN86D, GLN94C, GLU64C, GLU64D, GLU75C, GLU77C, GLU77D, GLU88C, GLU88D, GLU93C, GLU93D, GLU95C, GLU95D, GLY59C, GLY59D, GLY63C, GLY63D, HIS84C, HIS84D, ILE130C, ILE130D, ILE25C, ILE25D, ILE52C, ILE52D, ILE65C, ILE65D, ILE68C, ILE68D, LEU27C, LEU27D, LEU28C, LEU28D, LEU58C, LEU58D, LEU62C, LEU62D, LEU70C, LEU70D, LEU90C, LEU90D, LEU91C, LEU91D, LYS24C, LYS24D, LYS29C, LYS29D, LYS99C, LYS99D, PHE60C, PHE60D, PHE79C, PHE85C, PHE85D, SER61C, SER61D, TYR21C, TYR21D, TYR22C, TYR22D, VAL78C, VAL78D, VAL89C, VAL89D