3B75

crystal structure of glycated human haemoglobin

• Total interactions analyzed: 45
• Total true interactions: 19
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 95
  • Norm. En. per Res.: -2.8351
• Hub Node: B(4)

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	-18.3247	27.5935	-261.677	-252.4081	95	6	9	10388	0	16	19
A-C	-15.2161	0.0043	-105.747	-120.9588	57	4	6	4117	0	8	16
A-D	-9.5256	-4.9967	-106.418	-120.9404	55	2	0	4057	2	12	12
B-C	-11.4669	-4.7991	-104.74	-121.006	53	3	0	4063	1	14	12
B-D	-3.9999	20.0435	-29.9114	-13.8677	25	1	0	691	0	6	23
B-F	-13.4978	-18.0402	-59.2477	-90.7857	36	2	0	2173	1	13	17
B-H	0.0	0.0	-0.0125	-0.0125	5	0	0	12	0	4	2
C-D	-27.8434	21.493	-262.981	-269.3315	95	7	8	10489	1	15	19
D-H	0.0	-10.5708	-10.5008	-21.0716	20	1	0	502	0	9	11
E-F	-9.7615	19.9784	-226.75	-216.5331	95	15	9	9660	0	14	16
E-G	-3.4603	0.9356	-63.4625	-65.9873	41	5	0	2691	0	8	8
E-H	-19.2349	1.2251	-132.789	-150.7987	56	10	0	5486	0	15	12
F-G	-15.4687	4.2336	-121.958	-133.1931	56	5	0	4866	0	15	13
F-H	0.0	8.4256	-19.2489	-10.8233	30	1	0	1055	0	12	26
G-H	-14.324	12.6549	-259.048	-260.7171	93	14	9	10437	0	18	18
G-S	0.0	0.0	-1.1546	-1.1546	8	0	0	181	0	2	1
H-S	0.0	0.0	-0.0554	-0.0554	2	0	0	13	0	2	1
H-T	0.0	0.0	-0.031	-0.031	2	0	0	10	0	1	0
S-T	-24.2075	27.2037	-285.147	-282.1508	101	9	9	10761	0	17	18

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, GLU23A, GLU26B, GLU27A, GLU30A, GLU7B, GLY107B, GLY119B, GLY29B, 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, THR50B, TRP37B, TYR130B, TYR24A, TYR35B, VAL107A, VAL109B, VAL111B, VAL113B, VAL121A, VAL126B, VAL134B, VAL33B, VAL34B, VAL54B, VAL96A
• A-C: ALA123C, ALA130A, ALA130C, ALA5A, ALA5C, ALA88A, ARG141A, ARG141C, ASN78A, ASN78C, ASP6A, ASP6C, ASP75A, HIS89A, LEU136A, LEU136C, LEU2A, LEU2C, LEU80A, LEU80C, LYS127A, LYS127C, LYS139A, LYS139C, LYS7A, LYS7C, LYS99A, LYS99C, MET76A, MET76C, PRO4A, PRO4C, PRO77A, PRO77C, PRO95A, SER131A, SER131C, SER133A, SER133C, SER138A, SER138C, SER3A, SER3C, SER81C, SER84A, SER84C, THR134A, THR134C, THR137A, THR137C, TYR140A, TYR140C, VAL132A, VAL135A, VAL135C, VAL1A, VAL1C
• A-D: ALA88A, ARG40D, ARG92A, ASN102D, ASN97A, 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, PHE45D, PHE98A, PRO100D, PRO36D, PRO37A, PRO44A, PRO51D, PRO95A, SER138A, SER44D, SER49D, THR137A, THR38A, THR38D, THR39A, THR41A, THR50D, TRP37D, TYR145D, TYR35D, TYR42A, VAL33D, VAL93A, VAL96A, VAL98D
• B-C: ALA88C, ARG40B, ARG92C, ASN102B, ASN97C, ASP94C, ASP99B, CYS93B, GLN39B, GLU101B, GLU43B, GLY46B, HIS87C, HIS89C, HIS97B, LEU100C, LEU105B, LEU32B, LEU48B, LEU91C, LEU96B, LYS139C, LYS40C, LYS90C, LYS99C, PHE41B, PHE42B, PHE43C, PHE45B, PHE98C, PRO100B, PRO36B, PRO37C, PRO44C, PRO51B, PRO95C, SER138C, SER44B, SER49B, THR137C, THR38B, THR38C, THR39C, THR41C, THR50B, TRP37B, TYR145B, TYR35B, TYR42C, VAL33B, VAL93C, VAL96C, VAL98B
• B-D: ALA135B, ALA135D, ALA140B, ALA140D, ALA142B, ALA142D, ASN139B, ASN139D, GLU101B, GLU101D, GLY136B, GLY136D, HIS143B, HIS143D, HIS146B, HIS146D, LYS144B, LYS144D, LYS82B, LYS82D, PRO100D, TYR145B, TYR145D, VAL1B, VAL1D
• B-F: ALA70B, ALA70F, ALA76B, ALA76F, ALA86B, ALA86F, ASN80B, ASN80F, ASP73B, ASP73F, ASP79B, ASP79F, GLU90F, GLY69B, GLY69F, GLY74B, GLY83B, GLY83F, HIS143B, HIS77B, HIS77F, LEU81B, LEU81F, LEU88B, LEU88F, LYS144F, LYS82B, LYS82F, PHE85B, PHE85F, SER89B, SER89F, THR84B, THR84F, THR87B, THR87F
• B-H: ASN80H, HIS143B, HIS2H, LYS144B, LYS82B
• C-D: ALA110C, ALA111C, ALA115C, ALA115D, ALA120C, ALA123C, ALA128D, ALA129D, ALA130C, ALA135D, ALA26C, ALA27D, ALA28C, ARG104D, ARG30D, ARG31C, ASN108D, ASP126C, ASP52D, CYS104C, CYS112D, GLN127D, GLN131D, GLU101D, GLU116C, GLU121D, GLU23C, GLU26D, GLU27C, GLU30C, GLU7D, GLY107D, GLY119D, GLY29D, HIS103C, HIS112C, HIS116D, HIS117D, HIS122C, HIS20C, HIS50C, LEU100C, LEU101C, LEU105C, LEU105D, LEU106C, 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
• D-H: ALA76H, ASN80D, ASN80H, ASP79D, ASP79H, GLU6H, GLY83D, HIS2D, HIS77D, HIS77H, LEU3H, LEU78D, LEU78H, LEU81D, LYS8H, PRO5D, PRO5H, SER9H, THR4D, THR4H
• E-F: ALA110E, ALA111E, ALA115E, ALA115F, ALA120E, ALA123E, ALA128F, ALA129F, ALA130E, ALA135F, ALA26E, ALA27F, ALA28E, ALA5E, ARG104F, ARG30F, ARG31E, ASN108F, ASN9E, ASP126E, ASP52F, CYS104E, CYS112F, GLN127F, GLN131F, GLU101F, GLU116E, GLU121F, GLU23E, GLU26F, GLU27E, GLU30E, GLU7F, GLY107F, GLY119F, GLY29F, HIS103E, HIS112E, HIS116F, HIS117F, HIS122E, HIS50E, LEU100E, LEU105E, LEU105F, LEU106E, LEU106F, LEU109E, LEU110F, LEU113E, LEU114F, LEU125E, LEU29E, LEU31F, LEU32F, LEU34E, LYS120F, LYS127E, LYS132F, LYS99E, MET32E, MET55F, PHE117E, PHE118F, PHE122F, PHE33E, PHE36E, PRO114E, PRO119E, PRO124F, PRO125F, PRO36F, PRO37E, PRO51F, SER124E, SER35E, THR108E, THR118E, THR123F, THR50F, TRP37F, TYR130F, TYR24E, TYR35F, VAL107E, VAL109F, VAL111F, VAL113F, VAL121E, VAL126F, VAL134F, VAL33F, VAL34F, VAL54F, VAL96E
• E-G: ALA123E, ALA130E, ALA130G, ALA5E, ARG141E, ARG141G, ASP126E, ASP126G, ASP6E, ASP6G, LEU129G, LEU2E, LEU2G, LYS127E, LYS127G, LYS139E, LYS139G, LYS99E, LYS99G, PHE128E, PHE128G, PRO4E, PRO77E, PRO77G, SER124E, SER131E, SER131G, SER133G, SER138E, SER138G, SER3E, SER3G, THR134E, THR134G, THR137E, TYR140E, TYR140G, VAL132G, VAL135G, VAL1E, VAL1G
• E-H: ALA88E, ARG141E, ARG40H, ARG92E, ASN102H, ASN97E, ASP94E, ASP94H, ASP99H, CYS93H, GLN39H, GLU101H, GLU43H, HIS87E, HIS89E, HIS97H, LEU100E, LEU105H, LEU32H, LEU48H, LEU91E, LEU96H, LYS139E, LYS40E, LYS90E, LYS95H, LYS99E, PHE36E, PHE41H, PHE42H, PHE43E, PHE45H, PRO100H, PRO36H, PRO37E, PRO44E, PRO51H, PRO95E, SER138E, SER44H, SER49H, THR137E, THR38E, THR38H, THR39E, THR41E, TRP37H, TYR140E, TYR145H, TYR35H, TYR42E, VAL33H, VAL34H, VAL93E, VAL96E, VAL98H
• F-G: ALA88G, ARG141G, ARG40F, ARG92G, ASN102F, ASN97G, ASP94F, ASP94G, ASP99F, CYS93F, GLN39F, GLU101F, GLU43F, HIS146F, HIS87G, HIS89G, HIS92F, HIS97F, LEU100G, LEU105F, LEU32F, LEU48F, LEU91G, LEU96F, LYS139G, LYS40G, LYS90G, LYS95F, LYS99G, PHE36G, PHE41F, PHE42F, PHE43G, PHE98G, PRO100F, PRO36F, PRO37G, PRO44G, PRO95G, SER49F, THR137G, THR38F, THR38G, THR39G, THR41G, TRP37F, TYR140G, TYR145F, TYR35F, TYR42G, VAL33F, VAL34F, VAL54F, VAL93G, VAL96G, VAL98F
• F-H: ALA135F, ALA135H, ALA142F, ALA142H, ASN139F, ASN139H, GLN131F, GLN131H, GLU101F, GLU101H, GLY136F, GLY136H, HIS143F, HIS143H, HIS146F, HIS146H, HIS2F, HIS2H, LEU3H, LEU81F, LYS132F, LYS132H, LYS144F, LYS144H, LYS82F, LYS82H, TYR145F, TYR145H, VAL1F, VAL1H
• G-H: ALA110G, ALA111G, ALA115G, ALA115H, ALA120G, ALA123G, ALA128H, ALA129H, ALA130G, ALA135H, ALA26G, ALA27H, ALA28G, ARG104H, ARG30H, ARG31G, ASN108H, ASP126G, ASP52H, CYS104G, CYS112H, GLN127H, GLN131H, GLU101H, GLU116G, GLU121H, GLU23G, GLU26H, GLU27G, GLU30G, GLU7H, GLY107H, GLY119H, GLY29H, HIS103G, HIS112G, HIS116H, HIS117H, HIS122G, HIS20G, HIS50G, LEU100G, LEU105G, LEU105H, LEU106G, LEU109G, LEU110H, LEU113G, LEU114H, LEU125G, LEU29G, LEU31H, LEU32H, LEU34G, LYS120H, LYS127G, LYS132H, LYS99G, MET32G, MET55H, PHE117G, PHE118H, PHE122H, PHE33G, PHE36G, PRO114G, PRO119G, PRO124H, PRO125H, PRO36H, PRO37G, PRO51H, SER124G, SER35G, THR108G, THR118G, THR123H, THR50H, TRP37H, TYR130H, TYR24G, TYR35H, VAL107G, VAL109H, VAL111H, VAL113H, VAL121G, VAL126H, VAL134H, VAL33H, VAL34H, VAL54H, VAL96G
• G-S: ALA115G, GLU116G, GLY51S, HIS50S, LYS16G, LYS56S, SER49S, SER52S
• H-S: ASP52H, HIS20S
• H-T: ASP52H, LYS120T
• S-T: ALA110S, ALA111S, ALA115S, ALA115T, ALA120S, ALA123S, ALA128T, ALA129T, ALA130S, ALA135T, ALA26S, ALA27T, ALA28S, ALA5S, ARG104T, ARG30T, ARG31S, ASN108T, ASN97S, ASN9S, ASP126S, ASP52T, ASP6S, CYS104S, CYS112T, GLN127T, GLN131T, GLU101T, GLU116S, GLU121T, GLU23S, GLU26T, GLU27S, GLU30S, GLU7T, GLY107T, GLY119T, GLY29T, GLY56T, HIS103S, HIS112S, HIS116T, HIS117T, HIS122S, HIS20S, HIS50S, LEU100S, LEU101S, LEU105S, LEU105T, LEU106S, LEU109S, LEU110T, LEU113S, LEU114T, LEU125S, LEU29S, LEU31T, LEU32T, LEU34S, LYS120T, LYS127S, LYS132T, LYS99S, MET32S, MET55T, PHE117S, PHE118T, PHE122T, PHE33S, PHE36S, PHE98S, PRO114S, PRO119S, PRO124T, PRO125T, PRO36T, PRO37S, PRO51T, SER102S, SER124S, SER35S, THR108S, THR118S, THR123T, THR50T, TRP37T, TYR130T, TYR24S, TYR35T, VAL107S, VAL109T, VAL111T, VAL113T, VAL121S, VAL126T, VAL134T, VAL33T, VAL34T, VAL54T, VAL96S