1UIW

crystal structures of unliganded and half-liganded human hemoglobin derivatives cross-linked between lys 82beta1 and lys 82beta2

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: E-G
  • Int. Res.: 47
  • Norm. En. per Res.: -3.2215
• 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	-33.2563	14.5378	-232.511	-251.2296	87	6	8	9031	0	17	19
A-C	-27.6096	-67.87	-51.7681	-147.2477	47	2	0	1861	4	8	9
A-D	-22.4199	34.8704	-168.448	-155.9975	58	3	0	6199	0	18	19
B-C	-20.6705	35.2784	-165.82	-151.2121	60	5	0	6259	0	17	18
B-D	0.0	8.7552	-5.3575	3.3977	13	0	0	279	0	3	12
C-D	-12.9918	14.1247	-227.638	-226.5051	88	3	8	8750	0	15	19
C-F	0.0	-6.997	-13.8599	-20.8569	18	0	0	735	0	9	12
C-H	0.0	0.0	-2.2557	-2.2557	8	0	0	113	0	6	2
D-F	0.0	0.0	-0.0627	-0.0627	3	0	0	18	0	3	2
D-G	-14.5004	-2.46	-27.4134	-44.3738	29	1	0	1043	2	10	10
D-H	0.0	0.0	-1.097	-1.097	6	0	0	117	0	2	1
E-F	-23.6575	13.0607	-227.476	-238.0728	89	3	8	8849	0	15	18
E-G	-26.6098	-70.464	-54.3379	-151.4117	47	2	0	1906	4	8	9
E-H	-23.1217	34.1661	-175.934	-164.8896	58	4	0	6371	4	18	18
F-G	-15.9862	29.8977	-167.658	-153.7465	56	2	0	6224	0	17	19
F-H	0.0	4.0629	-0.3485	3.7144	10	0	0	110	0	2	13
G-H	-19.4762	14.6418	-231.46	-236.2944	87	4	8	8921	0	16	19

Interface residues

• A-B: ALA110A, ALA111A, ALA115A, ALA115B, ALA120A, ALA123A, ALA128B, ALA129B, ALA130A, ALA135B, ALA26A, ALA27B, ALA28A, ARG30B, ARG31A, ASN108B, ASP126A, ASP52B, CYS104A, CYS112B, GLN127B, GLN131B, GLU101B, GLU116A, GLU121B, GLU23A, GLU26B, GLU27A, GLU30A, GLU7B, GLY107B, GLY119B, GLY29B, HIS103A, HIS112A, HIS116B, HIS117B, HIS122A, HIS50A, LEU100A, LEU105A, LEU105B, LEU106A, LEU109A, LEU110B, LEU113A, LEU114B, LEU125A, LEU29A, LEU31B, LEU34A, LYS120B, LYS127A, LYS132B, LYS99A, MET32A, MET55B, PHE117A, PHE118B, PHE122B, PHE33A, PHE36A, PRO114A, PRO119A, PRO124B, PRO125B, PRO36B, PRO37A, PRO51B, SER124A, SER35A, THR108A, THR118A, THR123B, TRP37B, TYR130B, TYR35B, VAL107A, VAL109B, VAL111B, VAL113B, VAL121A, VAL126B, VAL134B, VAL33B, VAL34B, VAL54B
• A-C: ALA123A, ALA123C, ALA130A, ALA130C, ARG141A, ARG141C, ASP126A, ASP126C, ASP6A, ASP6C, HIS122A, HIS122C, LEU106A, LEU106C, LEU125A, LEU125C, LEU129A, LEU129C, LEU2A, LEU2C, LYS127A, LYS127C, LYS139A, LYS139C, LYS99A, LYS99C, PHE128A, PHE128C, PRO95A, PRO95C, SER124A, SER124C, SER131A, SER131C, SER138A, SER138C, SER3A, SER3C, THR134A, THR134C, THR137C, TYR140A, TYR140C, VAL1A, VAL1C, VAL96A, VAL96C
• A-D: ALA142D, ALA88A, ARG104D, ARG141A, ARG40D, ARG92A, ASN102D, ASN97A, ASP94A, ASP94D, ASP99D, CYS93D, GLN39D, GLU101D, GLU43D, HIS146D, HIS45A, HIS87A, HIS89A, HIS92D, HIS97D, LEU100A, LEU105D, LEU31D, LEU34A, LEU48D, LEU91A, LEU96D, LYS139A, LYS144D, LYS40A, LYS90A, LYS95D, PHE103D, PHE33A, PHE41D, PHE42D, PHE43A, PRO100D, PRO36D, PRO37A, PRO44A, PRO95A, THR137A, THR38A, THR38D, THR39A, THR41A, TRP37D, TYR140A, TYR145D, TYR35D, TYR42A, VAL33D, VAL34D, VAL93A, VAL96A, VAL98D
• B-C: ALA142B, ALA88C, ARG104B, ARG141C, ARG40B, ARG92C, ASN102B, ASN97C, ASP94B, ASP94C, ASP99B, CYS93B, GLN39B, GLU101B, GLU43B, HIS146B, HIS45C, HIS87C, HIS89C, HIS92B, HIS97B, LEU100C, LEU105B, LEU31B, LEU32B, LEU34C, LEU48B, LEU91C, LEU96B, LYS139C, LYS144B, LYS40C, LYS90C, LYS95B, PHE103B, PHE33C, PHE36C, PHE41B, PHE42B, PHE43C, PRO100B, PRO36B, PRO37C, PRO44C, PRO95C, THR137C, THR38B, THR38C, THR39C, THR41C, TRP37B, TYR140C, TYR145B, TYR35B, TYR42C, VAL33B, VAL34B, VAL93C, VAL96C, VAL98B
• B-D: GLU7B, HIS143B, HIS143D, HIS146D, HIS2B, HIS2D, LYS132B, LYS144B, LYS82B, LYS82D, THR4B, VAL1B, VAL1D
• C-D: ALA110C, ALA111C, ALA115C, ALA115D, ALA120C, ALA123C, ALA128D, ALA129D, ALA130C, ALA135D, ALA26C, ALA27D, ALA28C, ARG30D, ARG31C, ASN108D, ASN9C, ASP126C, ASP52D, CYS104C, CYS112D, GLN127D, GLN131D, GLU101D, GLU116C, GLU121D, GLU26D, GLU27C, GLU30C, GLU7D, GLY107D, GLY119D, GLY29D, HIS103C, HIS112C, HIS116D, HIS117D, HIS122C, 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, SER124C, SER35C, THR108C, THR118C, THR123D, THR50D, TRP37D, TYR130D, TYR35D, VAL107C, VAL109D, VAL111D, VAL113D, VAL121C, VAL126D, VAL134D, VAL33D, VAL34D, VAL54D
• C-F: ALA53C, ALA86F, ASP47C, ASP94F, CYS93F, GLU30C, GLU90F, GLY51C, HIS146F, HIS50C, LEU34C, LEU91F, LYS144F, LYS56C, LYS95F, SER49C, SER52C, THR87F
• C-H: GLU23C, GLU6H, HIS112C, HIS20C, HIS2H, PRO5H, THR4H, TYR24C
• D-F: ASP94F, LYS95F, PRO125D
• D-G: ALA10D, ALA13D, ALA53G, ASP47G, GLN54G, GLU121D, GLU30G, GLU6D, GLY16D, GLY51G, HIS45G, HIS50G, LEU14D, LEU34G, LEU48G, LYS120D, LYS17D, LYS40G, LYS56G, PHE118D, PHE46G, PRO44G, SER49G, SER52G, SER9D, THR123D, THR12D, VAL126D, VAL55G
• D-H: GLU6H, GLU7H, LYS120D, PRO125H, PRO5H, THR4H
• E-F: ALA110E, ALA111E, ALA115E, ALA115F, ALA120E, ALA123E, ALA128F, ALA129F, ALA130E, ALA135F, ALA26E, ALA27F, ALA28E, ARG104F, ARG30F, ARG31E, ASN108F, ASP126E, ASP52F, CYS104E, CYS112F, GLN127F, GLN131F, GLU101F, GLU116E, GLU121F, GLU26F, GLU27E, GLU30E, GLU7F, GLY107F, GLY119F, GLY29F, HIS103E, HIS112E, HIS116F, HIS117F, HIS122E, HIS50E, LEU100E, LEU105E, LEU105F, LEU106E, LEU109E, LEU110F, LEU113E, LEU114F, LEU125E, LEU29E, LEU31F, 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, TYR35F, VAL107E, VAL109F, VAL111F, VAL113F, VAL121E, VAL126F, VAL134F, VAL33F, VAL34F, VAL54F, VAL96E
• E-G: ALA123E, ALA123G, ALA130E, ALA130G, ARG141E, ARG141G, ASP126E, ASP126G, ASP6E, ASP6G, HIS122E, HIS122G, LEU106E, LEU106G, LEU125E, LEU125G, LEU129E, LEU129G, LEU2E, LEU2G, LYS127E, LYS127G, LYS139E, LYS139G, LYS99E, LYS99G, PHE128E, PHE128G, PRO95E, PRO95G, SER124E, SER124G, SER131E, SER131G, SER138E, SER138G, SER3E, SER3G, THR134E, THR134G, THR137E, TYR140E, TYR140G, VAL1E, VAL1G, VAL96E, VAL96G
• E-H: ALA142H, ALA88E, ARG104H, ARG141E, ARG40H, ARG92E, ASN102H, ASN97E, ASP94E, ASP94H, ASP99H, CYS93H, GLN39H, GLU101H, GLU43H, HIS146H, HIS45E, HIS87E, HIS89E, HIS92H, HIS97H, LEU100E, LEU105H, LEU31H, LEU32H, LEU34E, LEU48H, LEU91E, LEU96H, LYS139E, LYS40E, LYS90E, LYS95H, PHE103H, PHE33E, PHE41H, PHE42H, PHE43E, PRO100H, PRO36H, PRO37E, PRO44E, PRO95E, THR137E, THR38E, THR38H, THR39E, THR41E, TRP37H, TYR140E, TYR145H, TYR35H, TYR42E, VAL33H, VAL34H, VAL93E, VAL96E, VAL98H
• F-G: ALA142F, ALA88G, ARG104F, ARG141G, ARG40F, ARG92G, ASN102F, ASN97G, ASP94F, ASP94G, ASP99F, CYS93F, GLN39F, GLU101F, GLU43F, HIS146F, HIS45G, HIS87G, HIS89G, HIS92F, HIS97F, LEU100G, LEU105F, LEU34G, LEU48F, LEU91G, LEU96F, LYS139G, LYS40G, LYS90G, LYS95F, PHE103F, PHE33G, PHE41F, PHE42F, PHE43G, PRO100F, PRO36F, PRO37G, PRO44G, PRO95G, THR137G, THR38F, THR38G, THR39G, THR41G, TRP37F, TYR140G, TYR145F, TYR35F, TYR42G, VAL33F, VAL34F, VAL93G, VAL96G, VAL98F
• F-H: ASN139H, HIS143F, HIS143H, HIS2F, HIS2H, LYS144F, LYS82F, LYS82H, VAL1F, VAL1H
• G-H: ALA110G, ALA111G, ALA115G, ALA115H, ALA120G, ALA123G, ALA128H, ALA129H, ALA130G, ALA135H, ALA27H, ALA28G, ARG30H, ARG31G, ASN108H, ASN9G, ASP126G, ASP52H, CYS104G, CYS112H, GLN127H, GLN131H, GLU101H, GLU116G, GLU121H, GLU26H, GLU27G, GLU30G, GLU7H, GLY107H, GLY119H, GLY29H, HIS103G, HIS112G, HIS116H, HIS117H, HIS122G, HIS50G, LEU100G, LEU105G, LEU105H, LEU106G, LEU109G, LEU110H, LEU113G, LEU114H, LEU125G, LEU29G, LEU31H, 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, TYR35H, VAL107G, VAL109H, VAL111H, VAL113H, VAL121G, VAL126H, VAL134H, VAL33H, VAL34H, VAL54H