3GYS

crystal structure determination of cat (felis silvestris catus) hemoglobin at 2.9 angstrom resolution

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: A-G
  • Int. Res.: 22
  • Norm. En. per Res.: -2.904
• Hub Node: A(6)

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	-20.5786	20.6099	-228.572	-228.5407	91	13	7	9164	0	14	20
A-C	0.0	0.0	-7.1932	-7.1932	25	3	0	581	0	3	4
A-D	-14.3254	19.9978	-106.871	-101.1986	47	2	0	3986	0	19	15
A-E	0.0	-10.9495	-26.2721	-37.2216	23	1	2	951	1	6	8
A-G	-20.8822	-1.3473	-41.6587	-63.8882	22	3	0	1532	0	7	7
A-H	0.0	0.0	-0.6598	-0.6598	8	0	0	133	0	3	1
B-C	-11.1294	25.7598	-97.2861	-82.6557	47	5	0	3845	0	18	15
B-D	0.0	0.0	-0.1179	-0.1179	16	0	0	72	0	4	5
C-D	0.0	16.2731	-225.482	-209.2089	91	10	7	8777	0	14	20
D-G	0.0	-2.1451	-18.1913	-20.3364	18	0	0	956	0	8	10
D-H	0.0	3.5452	0.0	3.5452	2	0	0	0	0	1	1
E-F	-10.1916	20.33	-229.179	-219.0406	92	9	7	9129	0	15	20
E-G	0.0	0.0	-1.8224	-1.8224	23	0	0	359	0	4	3
E-H	-18.3571	24.9793	-98.7456	-92.1234	46	4	0	3842	0	17	16
F-G	-11.2503	23.7539	-93.0045	-80.5009	47	7	0	4150	0	18	15
F-H	0.0	0.0	-0.0717	-0.0717	16	0	0	45	0	5	5
G-H	0.0	14.6773	-224.241	-209.5637	90	9	7	8919	0	15	21

Interface residues

• A-B: ALA110A, ALA115A, ALA115B, ALA120A, ALA123A, ALA128B, ALA129B, ALA135B, ALA27B, ALA28A, ALA51B, ARG104B, ARG30B, ARG31A, ASN108B, ASN123B, ASP121B, ASP126A, ASP52B, CYS104A, CYS111A, CYS112B, CYS34A, GLN125B, GLN127B, GLN131B, GLU101B, GLU116A, GLU23A, GLU26B, GLU27A, GLU30A, GLY107B, GLY119B, GLY29B, GLY51A, HIS103A, HIS112A, HIS113A, HIS116B, HIS117B, HIS120B, HIS122A, HIS50A, ILE54B, LEU105A, LEU105B, LEU106A, LEU109A, LEU110B, LEU114B, LEU125A, LEU29A, LEU31B, LEU32B, LYS127A, LYS132B, LYS99A, MET55B, PHE100A, PHE117A, PHE118B, PHE122B, PHE130B, PHE33A, PHE36A, PRO114A, PRO119A, PRO124B, PRO36B, PRO37A, SER102A, SER124A, SER130A, SER35A, THR108A, THR118A, THR32A, TRP37B, TYR24A, TYR35B, VAL107A, VAL109B, VAL111B, VAL113B, VAL121A, VAL126B, VAL134B, VAL33B, VAL34B, VAL96A
• A-C: ALA88C, ARG92A, ARG92C, ASP94A, ASP94C, LEU2A, LYS127A, LYS127C, LYS139C, LYS99A, LYS99C, PRO95A, PRO95C, SER138A, SER138C, THR134A, THR134C, THR137A, THR137C, TYR89A, TYR89C, VAL1A, VAL1C, VAL96A, VAL96C
• A-D: ALA142D, ALA88A, ARG104D, ARG40D, ARG92A, ASN102D, ASN97A, ASP94A, ASP94D, ASP99D, CYS34A, CYS93D, GLU101D, HIS146D, HIS45A, HIS92D, HIS97D, LEU105D, LEU91A, LEU96D, LYS40A, LYS90A, LYS95D, PHE100A, PHE103D, PHE33A, PHE36A, PHE41D, PHE43A, PHE98A, PRO100D, PRO36D, PRO37A, PRO44A, PRO95A, THR38A, THR38D, THR39A, THR41A, TRP37D, TYR145D, TYR35D, TYR42A, TYR89A, VAL93A, VAL96A, VAL98D
• A-E: ALA53A, ALA57A, ALA82E, ALA88E, ASP47A, ASP85E, GLN54A, GLN60A, GLY51A, HIS50A, HIS58A, LEU86E, LYS56A, LYS61A, LYS90E, PHE46A, SER138E, SER52A, SER81E, SER84E, THR78E, TYR89E, VAL55A
• A-G: ALA4G, ALA53A, ALA5G, ASN9G, ASP47A, ASP6G, GLN54A, HIS45A, LEU2G, LEU48A, LYS127G, LYS40A, LYS7G, PHE43A, PHE46A, PRO44A, SER3G, SER49A, SER52A, SER8G, THR41A, VAL1G
• A-H: ALA51H, ALA53H, ASP47H, HIS45A, LEU86A, LYS90A, SER49H, SER50H
• B-C: ALA142B, ALA88C, ARG104B, ARG40B, ARG92C, ASN102B, ASN97C, ASP94B, ASP94C, ASP99B, CYS34C, CYS93B, GLN39B, GLU101B, HIS146B, HIS45C, HIS92B, HIS97B, LEU105B, LEU48C, LEU91C, LEU96B, LYS40C, LYS90C, LYS95B, PHE100C, PHE103B, PHE33C, PHE41B, PHE43C, PRO100B, PRO36B, PRO37C, PRO44C, PRO95C, THR38B, THR38C, THR39C, THR41C, TRP37B, TYR145B, TYR35B, TYR42C, TYR89C, VAL93C, VAL96C, VAL98B
• B-D: ARG104B, ARG104D, ASN139B, ASN139D, GLU101B, HIS143B, HIS143D, HIS146B, HIS146D, LYS132B, LYS132D, LYS82B, LYS82D, PHE2B, PHE2D, TYR145D
• C-D: ALA110C, ALA115C, ALA115D, ALA120C, ALA123C, ALA128D, ALA129D, ALA135D, ALA27D, ALA28C, ALA51D, ARG104D, ARG30D, ARG31C, ASN108D, ASN123D, ASP121D, ASP126C, ASP52D, CYS104C, CYS111C, CYS112D, CYS34C, GLN125D, GLN127D, GLN131D, GLU101D, GLU116C, GLU26D, GLU27C, GLU30C, GLY107D, GLY119D, GLY29D, GLY51C, HIS103C, HIS112C, HIS113C, HIS116D, HIS117D, HIS120D, HIS122C, HIS50C, ILE54D, LEU105C, LEU105D, LEU106C, LEU106D, LEU109C, LEU110D, LEU114D, LEU125C, LEU29C, LEU31D, LEU32D, LYS127C, LYS132D, LYS99C, MET55D, PHE100C, PHE117C, PHE118D, PHE122D, PHE130D, PHE33C, PHE36C, PRO114C, PRO119C, PRO124D, PRO36D, PRO37C, SER102C, SER124C, SER130C, SER35C, SER50D, THR108C, THR118C, THR32C, TRP37D, TYR35D, VAL107C, VAL109D, VAL111D, VAL113D, VAL121C, VAL126D, VAL134D, VAL33D, VAL34D, VAL96C
• D-G: ALA12G, ALA4G, ALA5G, ASN9G, ASP6G, ASP74G, ASP94D, CYS93D, HIS146D, HIS97D, LEU91D, LEU96D, LYS11G, LYS7G, LYS95D, SER3G, SER8G, VAL10G
• D-H: ASP52H, GLU43D
• E-F: ALA110E, ALA115E, ALA115F, ALA120E, ALA123E, ALA128F, ALA129F, ALA135F, ALA26E, ALA27F, ALA28E, ALA51F, ARG104F, ARG30F, ARG31E, ASN108F, ASN123F, ASP121F, ASP126E, ASP52F, CYS104E, CYS111E, CYS112F, CYS34E, GLN125F, GLN127F, GLN131F, GLU101F, GLU116E, GLU26F, GLU27E, GLU30E, GLY107F, GLY119F, GLY29F, GLY51E, HIS103E, HIS112E, HIS113E, HIS116F, HIS117F, HIS120F, HIS122E, HIS50E, ILE54F, LEU105E, LEU105F, LEU106E, LEU106F, LEU109E, LEU110F, LEU114F, LEU125E, LEU29E, LEU31F, LEU32F, LYS127E, LYS132F, LYS99E, MET55F, PHE100E, PHE117E, PHE118F, PHE122F, PHE130F, PHE33E, PHE36E, PRO114E, PRO119E, PRO124F, PRO36F, PRO37E, SER102E, SER124E, SER130E, SER35E, THR108E, THR118E, THR32E, TRP37F, TYR24E, TYR35F, VAL107E, VAL109F, VAL111F, VAL113F, VAL121E, VAL126F, VAL134F, VAL33F, VAL34F, VAL96E
• E-G: ALA88G, ARG92E, ARG92G, ASP94E, ASP94G, LYS127E, LYS99E, LYS99G, PRO95E, PRO95G, SER130G, SER138E, SER138G, THR134E, THR134G, THR137E, THR137G, TYR89E, TYR89G, VAL1E, VAL1G, VAL96E, VAL96G
• E-H: ALA142H, ALA88E, ARG104H, ARG40H, ARG92E, ASN102H, ASN97E, ASP94E, ASP94H, ASP99H, CYS34E, CYS93H, GLU101H, HIS143H, HIS146H, HIS45E, HIS92H, HIS97H, LEU105H, LEU91E, LEU96H, LYS40E, LYS90E, PHE100E, PHE103H, PHE33E, PHE36E, PHE41H, PHE43E, PRO100H, PRO36H, PRO37E, PRO44E, PRO95E, THR38E, THR38H, THR39E, THR41E, TRP37H, TYR145H, TYR35H, TYR42E, TYR89E, VAL93E, VAL96E, VAL98H
• F-G: ALA142F, ALA88G, ARG104F, ARG40F, ARG92G, ASN102F, ASN97G, ASP94F, ASP94G, ASP99F, CYS34G, CYS93F, GLU101F, HIS146F, HIS45G, HIS92F, HIS97F, LEU105F, LEU48G, LEU91G, LEU96F, LYS144F, LYS40G, LYS90G, LYS95F, PHE100G, PHE103F, PHE33G, PHE41F, PHE43G, PRO100F, PRO36F, PRO37G, PRO44G, PRO95G, THR38F, THR38G, THR39G, THR41G, TRP37F, TYR145F, TYR35F, TYR42G, TYR89G, VAL93G, VAL96G, VAL98F
• F-H: ARG104F, ARG104H, ASN139F, ASN139H, GLU101H, HIS143F, HIS143H, HIS146F, HIS146H, LYS132F, LYS132H, LYS82F, LYS82H, PHE2F, PHE2H, TYR145H
• G-H: ALA110G, ALA115G, ALA115H, ALA120G, ALA123G, ALA128H, ALA129H, ALA135H, ALA26G, ALA27H, ALA28G, ALA51H, ARG104H, ARG30H, ARG31G, ASN108H, ASN123H, ASP121H, ASP126G, ASP52H, CYS104G, CYS111G, CYS112H, CYS34G, GLN125H, GLN127H, GLN131H, GLU101H, GLU116G, GLU26H, GLU27G, GLU30G, GLY107H, GLY119H, GLY29H, HIS103G, HIS112G, HIS113G, HIS116H, HIS117H, HIS120H, HIS122G, HIS50G, ILE54H, LEU105G, LEU105H, LEU106G, LEU106H, LEU109G, LEU110H, LEU114H, LEU125G, LEU29G, LEU31H, LEU32H, LYS127G, LYS132H, LYS99G, MET55H, PHE100G, PHE117G, PHE118H, PHE122H, PHE130H, PHE33G, PHE36G, PRO114G, PRO119G, PRO124H, PRO36H, PRO37G, SER102G, SER124G, SER130G, SER35G, THR108G, THR118G, THR32G, TRP37H, TYR35H, VAL107G, VAL109H, VAL111H, VAL113H, VAL121G, VAL126H, VAL134H, VAL33H, VAL34H, VAL96G