3D17

a triply ligated crystal structure of relaxed state human hemoglobin

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 94
  • Norm. En. per Res.: -2.9191
• 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	-50.5071	17.4511	-238.953	-272.009	94	14	8	9846	0	16	20
A-C	0.0	0.0	-84.5086	-84.5086	51	7	0	3151	0	12	12
A-D	-9.1133	-2.6084	-132.197	-143.9187	57	1	0	5363	2	16	12
B-C	-16.6577	2.9281	-120.115	-133.8446	56	3	0	5198	1	17	13
B-D	-5.0735	22.5545	-74.0727	-56.5917	56	6	1	2989	0	19	32
C-D	-36.8187	14.9936	-252.571	-274.3961	94	15	8	10070	0	18	18

Interface residues

• A-B: ALA110A, ALA111A, ALA115A, ALA115B, ALA120A, ALA123A, ALA128B, ALA129B, ALA130A, ALA135B, ALA26A, ALA27B, ALA28A, ARG30B, ARG31A, ASN108B, ASN9A, ASP126A, ASP52B, CYS104A, CYS112B, GLN127B, GLN131B, GLU101B, GLU116A, GLU121B, GLU23A, GLU26B, GLU27A, GLU30A, GLU7B, GLY107B, GLY119B, GLY29B, GLY56B, HIS103A, HIS112A, HIS116B, HIS117B, HIS122A, HIS20A, 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, TRP37B, TYR130B, TYR24A, TYR35B, VAL107A, VAL109B, VAL111B, VAL113B, VAL121A, VAL126B, VAL134B, VAL33B, VAL34B, VAL54B, VAL96A
• A-C: ALA123A, ALA123C, ALA130A, ALA130C, ARG141A, ARG141C, ASP126A, ASP126C, ASP6A, ASP6C, HIS89A, HIS89C, LEU129A, LEU129C, LEU2A, LEU2C, LYS127A, LYS127C, LYS139A, LYS139C, LYS99A, LYS99C, MET76A, PHE128A, PHE128C, PRO77A, PRO77C, PRO95C, SER124C, SER131A, SER131C, SER133A, SER133C, SER138A, SER138C, SER3A, SER3C, SER81A, THR134A, THR134C, THR137A, THR137C, TYR140A, TYR140C, VAL132A, VAL132C, VAL135A, VAL135C, VAL1A, VAL1C, VAL96C
• A-D: ALA88A, ARG141A, ARG40D, ARG92A, ASN102D, ASN97A, ASP47D, ASP94A, ASP94D, ASP99D, CYS93D, GLN39D, GLU101D, GLU43D, GLY46D, HIS87A, HIS89A, HIS92D, HIS97D, LEU100A, LEU105D, LEU32D, LEU48D, LEU91A, LEU96D, LYS139A, LYS40A, LYS90A, LYS95D, LYS99A, PHE103D, PHE36A, PHE41D, PHE42D, PHE43A, PHE98A, PRO100D, PRO36D, PRO37A, PRO44A, PRO95A, SER35A, SER49D, THR137A, THR38A, THR38D, THR39A, THR41A, TRP37D, TYR140A, TYR145D, TYR35D, TYR42A, VAL34D, VAL93A, VAL96A, VAL98D
• B-C: ALA88C, ARG141C, ARG40B, ARG92C, ASN102B, ASN97C, ASP94B, ASP94C, ASP99B, CYS93B, GLN39B, GLU101B, GLU43B, HIS87C, HIS89C, HIS92B, HIS97B, LEU100C, LEU105B, LEU32B, LEU48B, LEU91C, LEU96B, LYS139C, LYS144B, LYS40C, LYS90C, LYS95B, LYS99C, PHE103B, PHE36C, PHE41B, PHE42B, PHE43C, PHE98C, PRO100B, PRO36B, PRO37C, PRO44C, PRO95C, SER35C, SER49B, THR137C, THR38B, THR38C, THR39C, THR41C, TRP37B, TYR140C, TYR145B, TYR35B, TYR42C, VAL34B, VAL93C, VAL96C, VAL98B
• B-D: ALA128B, ALA129B, ALA135B, ALA135D, ALA138B, ALA138D, ALA140B, ALA140D, ALA142B, ALA142D, ARG104B, ARG104D, ASN139B, ASN139D, ASN80B, ASN80D, ASP79B, ASP79D, GLN131B, GLN131D, GLU101B, GLU101D, GLU7B, GLU90D, GLY136B, GLY136D, GLY83D, HIS143B, HIS143D, HIS146B, HIS146D, HIS2B, HIS2D, LEU3B, LEU78B, LEU78D, LEU81B, LEU81D, LYS132B, LYS132D, LYS144B, LYS144D, LYS82B, LYS82D, PRO100B, PRO100D, TYR145B, TYR145D, VAL133B, VAL133D, VAL134B, VAL134D, VAL137B, VAL137D, 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, GLY56D, HIS103C, HIS112C, HIS116D, HIS117D, HIS122C, HIS20C, HIS50C, LEU100C, LEU105C, LEU105D, LEU106C, LEU109C, LEU110D, LEU113C, LEU114D, LEU125C, LEU29C, LEU31D, 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, TRP37D, TYR130D, TYR24C, TYR35D, VAL107C, VAL109D, VAL111D, VAL113D, VAL121C, VAL126D, VAL134D, VAL33D, VAL34D, VAL54D, VAL96C