1QXE

structural basis for the potent antisickling effect of a novel class of 5-membered heterocyclic aldehydic compounds

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 92
  • Norm. En. per Res.: -3.023
• 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	-31.5181	16.3606	-262.961	-278.1185	92	10	9	10055	0	16	20
A-C	-6.868	-1.5861	-113.824	-122.2781	57	2	6	4257	0	8	15
A-D	-4.424	7.0036	-99.7914	-97.2118	56	0	0	3952	0	13	11
B-C	-4.2848	-12.3506	-100.669	-117.3044	55	8	0	4148	2	12	10
B-D	-11.3991	23.141	-43.8464	-32.1045	30	1	0	1366	0	7	27
C-D	-14.1824	13.1135	-258.51	-259.5789	97	6	8	9940	0	16	20

Interface residues

• A-B: ALA110A, ALA111A, ALA115A, ALA115B, ALA120A, ALA123A, ALA128B, ALA129B, ALA130A, ALA135B, ALA26A, ALA27B, ALA28A, ARG104B, ARG30B, ARG31A, ASN108B, ASN9A, ASP126A, ASP52B, CYS104A, CYS112B, GLN127B, GLN131B, GLU101B, GLU116A, GLU121B, GLU26B, GLU27A, GLU30A, GLU7B, GLY107B, GLY119B, GLY29B, HIS103A, HIS112A, HIS116B, HIS117B, HIS122A, HIS50A, LEU100A, LEU105A, LEU105B, LEU106A, LEU109A, LEU110B, LEU113A, LEU114B, LEU125A, LEU29A, LEU31B, LEU32B, LEU34A, LYS120B, LYS127A, LYS132B, LYS99A, MET32A, MET55B, PHE117A, PHE118B, PHE122B, PHE33A, PHE36A, PRO114A, PRO119A, PRO124B, PRO125B, PRO36B, PRO37A, PRO51B, SER102A, SER124A, SER35A, THR108A, THR118A, THR123B, THR50B, TRP37B, TYR130B, TYR35B, VAL107A, VAL109B, VAL111B, VAL113B, VAL121A, VAL126B, VAL134B, VAL33B, VAL34B, VAL54B, VAL96A
• A-C: ALA123A, ALA130A, ALA130C, ALA5A, ALA5C, ALA88A, ALA88C, ARG141A, ARG141C, ASN78A, ASN78C, ASP6A, ASP6C, HIS89A, LEU136A, LEU136C, LEU2A, LEU2C, LEU80A, LEU80C, LYS127A, LYS127C, LYS139A, LYS139C, LYS7A, LYS7C, LYS99A, LYS99C, MET76A, MET76C, PRO4A, PRO4C, PRO77A, PRO77C, SER131A, SER131C, SER133A, SER133C, SER138A, SER138C, SER3A, SER3C, SER81A, SER81C, SER84A, SER84C, THR134A, THR134C, THR137A, THR137C, TYR140A, TYR140C, VAL132C, VAL135A, VAL135C, VAL1A, VAL1C
• A-D: ALA88A, ARG40D, ARG92A, ASN102D, ASN97A, ASP47D, ASP94A, ASP94D, ASP99D, CYS93D, GLN39D, GLU101D, GLU43D, GLY46D, HIS87A, HIS89A, HIS97D, LEU100A, LEU105D, LEU32D, LEU48D, LEU91A, LEU96D, LYS139A, LYS40A, LYS90A, LYS95D, LYS99A, PHE41D, PHE42D, PHE43A, PHE98A, PRO100D, PRO36D, PRO37A, PRO44A, PRO51D, PRO95A, SER138A, SER49D, THR137A, THR38A, THR38D, THR39A, THR41A, THR50D, TRP37D, TYR145D, TYR35D, TYR42A, VAL33D, VAL34D, VAL54D, VAL93A, VAL96A, VAL98D
• B-C: ALA88C, ARG40B, ARG92C, ASN102B, ASN97C, ASP47B, ASP94C, ASP99B, CYS93B, GLN39B, GLU101B, GLU43B, GLY46B, HIS87C, HIS89C, HIS97B, LEU100C, LEU105B, LEU32B, LEU48B, LEU91C, LEU96B, LYS139C, LYS40C, LYS90C, LYS95B, LYS99C, PHE41B, PHE42B, PHE43C, PHE98C, PRO100B, PRO36B, PRO37C, PRO44C, PRO51B, PRO95C, SER138C, SER44B, SER49B, THR137C, THR38B, THR38C, THR39C, THR41C, THR50B, TRP37B, TYR145B, TYR35B, TYR42C, VAL33B, VAL54B, VAL93C, VAL96C, VAL98B
• B-D: ALA135B, ALA135D, ALA140B, ALA140D, ALA142B, ALA142D, ARG104B, ARG104D, ASN139B, ASN139D, ASP94B, ASP99D, GLU101B, GLU101D, GLY136B, GLY136D, HIS143B, HIS143D, HIS146B, HIS146D, HIS2D, LYS144B, LYS82B, LYS82D, PRO100B, PRO100D, TYR145B, TYR145D, VAL1B, VAL1D
• C-D: ALA110C, ALA111C, ALA115C, ALA115D, ALA120C, ALA123C, ALA128D, ALA129D, ALA130C, ALA135D, ALA26C, ALA27D, ALA28C, ARG104D, ARG30D, ARG31C, ASN108D, ASN9C, ASP126C, ASP52D, CYS104C, CYS112D, GLN127D, GLN131D, GLU101D, GLU116C, GLU121D, GLU23C, GLU26D, GLU27C, GLU30C, GLU7D, GLY107D, GLY119D, GLY29D, GLY51C, HIS103C, HIS112C, HIS116D, HIS117D, HIS122C, HIS2D, HIS50C, LEU100C, LEU105C, LEU105D, LEU106C, LEU106D, LEU109C, LEU110D, LEU113C, LEU114D, LEU125C, LEU29C, LEU31D, LEU32D, LEU34C, LYS120D, LYS127C, LYS132D, LYS99C, MET32C, MET55D, PHE117C, PHE118D, PHE122D, PHE33C, PHE36C, PRO114C, PRO119C, PRO124D, PRO125D, PRO36D, PRO37C, PRO51D, SER102C, SER124C, SER35C, THR108C, THR118C, THR123D, THR50D, TRP37D, TYR130D, TYR24C, TYR35D, VAL107C, VAL109D, VAL111D, VAL113D, VAL121C, VAL126D, VAL134D, VAL33D, VAL34D, VAL54D, VAL96C