3PI9

site-specific glycosylation of hemoglobin utilizing oxime ligation chemistry as a viable alternative to pegylation

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 90
  • Norm. En. per Res.: -2.9884
• 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	-21.3339	13.2862	-260.912	-268.9598	90	8	12	10361	0	16	18
A-C	-15.847	0.0064	-106.866	-122.7066	56	17	6	4439	0	8	16
A-D	-9.5212	10.8276	-113.842	-112.5356	55	6	0	4283	0	14	11
B-C	-5.0513	2.216	-96.6965	-99.5317	53	1	0	4061	0	14	11
B-D	-14.4714	12.4753	-29.0069	-31.003	30	3	0	1047	0	8	21
C-D	-25.1839	16.6188	-253.407	-261.9721	92	9	12	10224	0	16	17

Interface residues

• A-B: ALA110A, ALA115B, ALA120A, ALA123A, ALA128B, ALA130A, ALA135B, ALA27B, ALA28A, ALA51B, ARG116B, ARG30B, ARG31A, ASN108B, ASN117B, ASP116A, ASP126A, ASP129B, ASP52B, GLN127B, GLN131B, GLU101B, GLU121B, GLU23A, GLU26B, GLU27A, GLU30A, GLY107B, GLY119B, GLY29B, HIS103A, HIS112A, HIS122A, HIS50A, LEU100A, LEU105A, LEU105B, LEU106A, LEU106B, LEU109A, LEU110B, LEU113A, LEU114B, LEU125A, LEU126B, LEU31B, LEU32B, LEU34A, LYS104B, LYS120B, LYS127A, LYS132B, LYS99A, MET32A, MET55B, PHE117A, PHE118B, PHE122B, PHE130B, PHE33A, PHE36A, PRO114A, PRO119A, PRO124B, PRO36B, PRO37A, SER102A, SER104A, SER111A, SER115A, SER124A, SER35A, THR108A, THR118A, THR123B, TRP37B, TYR24A, TYR35B, VAL107A, VAL109B, VAL111B, VAL112B, VAL113B, VAL121A, VAL125B, VAL134B, VAL33B, VAL34B, VAL54B, VAL96A
• A-C: ALA123A, ALA123C, ALA130A, ALA130C, ALA4A, ALA4C, ALA5A, ALA5C, ALA88A, ARG141A, ARG141C, ASN131A, ASN131C, ASN9C, ASP6A, ASP6C, GLY78A, GLY78C, GLY8C, LEU136A, LEU136C, LEU2A, LEU2C, LEU76A, LEU76C, LEU80A, LEU80C, LYS127A, LYS127C, LYS139A, LYS139C, LYS7A, LYS7C, LYS99A, LYS99C, PRO77A, PRO77C, SER133A, SER138A, SER138C, SER3A, SER3C, SER81A, SER84A, SER84C, THR134A, THR134C, THR137A, THR137C, TYR140A, TYR140C, VAL132A, VAL135A, VAL135C, VAL1A, VAL1C
• A-D: ALA51D, ALA88A, ARG40D, ARG92A, ASN102D, ASN97A, ASP94A, ASP94D, ASP99D, CYS93D, GLN39D, GLU101D, GLU43D, HIS45A, HIS87A, HIS89A, HIS97D, LEU100A, LEU105D, LEU32D, LEU48D, LEU91A, LEU96D, LYS139A, LYS40A, LYS90A, LYS95D, LYS99A, PHE41D, PHE42D, PHE43A, PHE98A, PRO100D, PRO36D, PRO37A, PRO44A, 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, ASP94B, ASP94C, ASP99B, CYS93B, GLN39B, GLU101B, GLU43B, HIS87C, HIS89C, HIS97B, LEU100C, LEU105B, LEU32B, LEU48B, LEU91C, LEU96B, LYS139C, LYS40C, LYS90C, LYS95B, LYS99C, PHE41B, PHE42B, PHE43C, PHE98C, PRO100B, PRO36B, PRO37C, PRO44C, PRO95C, SER138C, SER49B, THR137C, THR38B, THR38C, THR39C, THR41C, THR50B, TRP37B, TYR145B, TYR35B, TYR42C, VAL33B, VAL34B, VAL54B, VAL93C, VAL96C, VAL98B
• B-D: ALA135B, ALA135D, ALA138B, ALA140B, ALA140D, ALA142B, ALA142D, ARG144B, ARG144D, ASN139B, ASN139D, ASP99D, GLU101B, GLU101D, GLY136B, GLY136D, HIS143B, HIS143D, HIS146B, HIS146D, LYS104B, LYS104D, LYS82B, LYS82D, MET2B, MET2D, PRO100B, PRO100D, TYR145B, TYR145D
• C-D: ALA110C, ALA115D, ALA120C, ALA123C, ALA128D, ALA130C, ALA135D, ALA27D, ALA28C, ALA51D, ARG116D, ARG30D, ARG31C, ASN108D, ASN117D, ASN9C, ASP116C, ASP126C, ASP129D, ASP52D, GLN127D, GLN131D, GLU101D, GLU121D, GLU23C, GLU26D, GLU27C, GLU30C, GLY107D, GLY119D, GLY29D, HIS103C, HIS112C, HIS122C, HIS50C, LEU100C, LEU105C, LEU105D, LEU106C, LEU106D, LEU109C, LEU110D, LEU113C, LEU114D, LEU125C, LEU126D, LEU29C, LEU31D, LEU32D, LEU34C, LYS104D, LYS120D, LYS127C, LYS132D, LYS99C, MET32C, MET55D, PHE117C, PHE118D, PHE122D, PHE130D, PHE33C, PHE36C, PRO114C, PRO119C, PRO124D, PRO36D, PRO37C, SER102C, SER104C, SER111C, SER115C, SER124C, SER35C, THR108C, THR118C, THR123D, THR50D, TRP37D, TYR24C, TYR35D, VAL107C, VAL109D, VAL111D, VAL112D, VAL113D, VAL121C, VAL125D, VAL134D, VAL33D, VAL34D, VAL54D