3GQR

crystal structure determination of cat (felis silvestris catus) hemoglobin at 2.4 angstrom resolution

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 90
  • Norm. En. per Res.: -2.869
• 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	-8.5898	18.3694	-262.065	-252.2854	91	11	7	9779	0	16	21
A-C	-11.1275	-51.1142	-59.7749	-122.0166	53	9	0	2572	3	7	14
A-D	-19.797	6.1538	-122.558	-136.2012	54	6	0	4788	2	20	18
A-E	0.0	-13.0839	-30.2763	-43.3602	26	1	1	1300	1	8	12
A-G	-14.7216	-5.4314	-50.1225	-70.2755	28	3	0	1853	0	8	7
A-H	0.0	0.0	-0.1249	-0.1249	11	0	0	62	0	3	1
B-C	-28.826	43.3957	-93.5628	-78.9931	58	21	0	4900	0	19	17
B-D	0.0	0.0	-0.1836	-0.1836	15	0	0	69	0	6	8
C-D	-4.5389	19.2345	-249.069	-234.3735	88	11	7	9760	0	15	21
D-G	0.0	-4.4643	-7.5736	-12.0379	15	0	0	624	0	11	12
D-H	0.0	3.773	0.0	3.773	2	0	0	0	0	1	1
E-F	-13.8162	20.0409	-264.435	-258.2103	90	18	7	10019	0	15	22
E-G	-8.5184	-58.6171	-62.5216	-129.6571	52	4	1	2930	2	10	12
E-H	-12.4475	31.1627	-110.825	-92.1098	53	6	0	4818	0	19	17
F-G	-22.8495	31.3589	-117.909	-109.3997	54	16	0	5038	0	19	18
F-H	0.0	0.0	-0.6735	-0.6735	17	0	0	94	0	5	6
G-H	0.0	15.0967	-262.599	-247.5023	89	6	7	9664	0	15	22

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, GLU26B, GLU27A, GLU30A, GLY107B, GLY119B, GLY29B, GLY51A, HIS103A, HIS112A, HIS113A, HIS116B, HIS117B, HIS120B, HIS122A, HIS50A, ILE54B, LEU101A, 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, SER50B, THR108A, THR118A, THR32A, TRP37B, TYR35B, VAL107A, VAL109B, VAL111B, VAL113B, VAL121A, VAL126B, VAL134B, VAL33B, VAL34B, VAL96A
• A-C: ALA123A, ALA123C, ALA131A, ALA131C, ARG141A, ARG141C, ARG92A, ARG92C, ASP126A, ASP126C, ASP6A, ASP6C, ASP94A, ASP94C, HIS122A, HIS122C, LEU106A, LEU106C, LEU125A, LEU125C, LEU2A, LEU2C, LYS127A, LYS127C, LYS139A, LYS139C, LYS99A, LYS99C, PHE128A, PHE128C, PHE129A, PHE129C, PRO95A, PRO95C, SER102A, SER124A, SER124C, SER130A, SER130C, SER133C, SER138A, SER138C, SER3A, THR134A, THR134C, TYR140A, TYR140C, TYR89A, VAL132C, VAL1A, VAL1C, VAL96A, VAL96C
• A-D: ALA142D, ALA88A, ARG104D, ARG141A, ARG30D, ARG40D, ARG92A, ASN102D, ASN97A, ASP94A, ASP94D, ASP99D, CYS34A, CYS93D, GLU101D, HIS146D, HIS45A, HIS92D, HIS97D, LEU105D, LEU31D, LEU91A, LEU96D, LYS144D, LYS40A, LYS90A, LYS95D, LYS99A, PHE100A, PHE103D, PHE33A, PHE36A, PHE41D, PHE43A, PRO100D, PRO36D, PRO37A, PRO44A, PRO95A, THR38A, THR38D, THR39A, THR41A, TRP37D, TYR140A, TYR145D, TYR35D, TYR42A, TYR89A, VAL33D, VAL34D, VAL93A, VAL96A, VAL98D
• A-E: ALA53A, ALA57A, ALA82E, ALA88E, ARG141E, ARG92E, ASP47A, ASP85E, GLN54A, GLY51A, HIS50A, HIS58A, LEU86E, LYS139E, LYS56A, LYS61A, LYS90E, PHE46A, SER49A, SER52A, SER81E, SER84E, THR78E, TYR140E, TYR89E, VAL55A
• A-G: ALA120G, ALA123G, ALA4G, ALA53A, ALA5G, ASN9G, ASP47A, ASP6G, GLN54A, GLY51A, HIS45A, HIS50A, LEU2G, LEU48A, LYS127G, LYS40A, LYS7G, PHE43A, PHE46A, PRO44A, SER124G, SER3G, SER49A, SER52A, SER8G, THR41A, VAL121G, VAL1G
• A-H: ALA51H, ASP47H, GLN54A, HIS45A, LEU86A, LEU91A, LYS90A, PRO36H, SER49H, SER50H, VAL33H
• B-C: ALA142B, ALA88C, ARG104B, ARG141C, ARG30B, ARG40B, ARG92C, ASN102B, ASN97C, ASP94B, ASP94C, ASP99B, CYS34C, CYS93B, GLN39B, GLU101B, HIS146B, HIS45C, HIS87C, HIS92B, HIS97B, LEU105B, LEU31B, LEU48C, LEU86C, LEU91C, LEU96B, LYS144B, LYS40C, LYS90C, LYS95B, PHE100C, PHE103B, PHE33C, PHE36C, PHE41B, PHE43C, PRO100B, PRO36B, PRO37C, PRO44C, PRO95C, THR38B, THR38C, THR39C, THR41C, TRP37B, TYR140C, TYR145B, TYR35B, TYR42C, TYR89C, VAL109B, VAL33B, VAL34B, VAL93C, VAL96C, VAL98B
• B-D: ARG104B, ARG104D, ASN139B, ASN139D, GLU101D, HIS143B, HIS143D, HIS146B, LYS132B, LYS132D, LYS82B, LYS82D, PHE2B, PHE2D, TYR145B
• 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, GLN39D, GLU101D, GLU116C, GLU26D, GLU27C, GLU30C, GLY107D, GLY119D, GLY29D, HIS103C, HIS112C, HIS113C, HIS116D, HIS117D, HIS120D, HIS122C, HIS50C, ILE54D, LEU105C, LEU105D, LEU106C, LEU109C, LEU110D, LEU114D, LEU125C, LEU29C, LEU31D, LEU32D, LYS127C, LYS132D, LYS99C, MET55D, PHE100C, PHE117C, PHE118D, PHE122D, PHE130D, PHE33C, PHE36C, PRO114C, PRO119C, PRO124D, PRO36D, PRO37C, SER124C, SER130C, SER35C, THR108C, THR118C, THR32C, TRP37D, TYR35D, VAL107C, VAL109D, VAL111D, VAL113D, VAL121C, VAL126D, VAL134D, VAL33D, VAL34D, VAL96C
• D-G: ALA12G, ALA4G, ALA5G, ASN9G, ASP74G, ASP94D, CYS93D, HIS146D, HIS97D, LEU96D, LYS11G, LYS16G, LYS7G, LYS95D, SER8G
• 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, 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, TYR35F, VAL107E, VAL109F, VAL111F, VAL113F, VAL121E, VAL126F, VAL134F, VAL33F, VAL34F, VAL96E
• E-G: ALA123E, ALA123G, ALA131E, ALA131G, ALA88G, ARG141E, ARG141G, ARG92E, ARG92G, ASP126E, ASP126G, ASP6E, ASP6G, ASP94E, ASP94G, HIS122G, LEU106G, LEU125G, LEU2E, LEU2G, LYS127E, LYS127G, LYS139E, LYS139G, LYS99E, LYS99G, PHE128E, PHE128G, PHE129E, PHE129G, PRO95E, PRO95G, SER124G, SER130E, SER130G, SER133E, SER138E, SER138G, SER3E, SER3G, THR134E, THR134G, THR137G, TYR140E, TYR140G, TYR89G, VAL132E, VAL135E, VAL1E, VAL1G, VAL96E, VAL96G
• E-H: ALA142H, ALA88E, ARG104H, ARG141E, ARG40H, ARG92E, ASN102H, ASN97E, ASP94E, ASP94H, ASP99H, CYS34E, CYS93H, GLN39H, GLU101H, HIS146H, HIS45E, HIS92H, HIS97H, LEU105H, LEU31H, LEU91E, LEU96H, LYS40E, LYS90E, LYS95H, LYS99E, PHE100E, PHE103H, PHE33E, PHE36E, PHE41H, PHE43E, PRO100H, PRO36H, PRO37E, PRO44E, PRO95E, THR38E, THR38H, THR39E, THR41E, TRP37H, TYR140E, TYR145H, TYR35H, TYR42E, TYR89E, VAL33H, VAL34H, VAL93E, VAL96E, VAL98H
• F-G: ALA142F, ALA88G, ARG104F, ARG141G, ARG40F, ARG92G, ASN102F, ASN97G, ASP94F, ASP94G, ASP99F, CYS34G, CYS93F, GLN39F, GLU101F, HIS146F, HIS45G, HIS92F, HIS97F, LEU105F, LEU48G, LEU91G, LEU96F, LYS144F, LYS40G, LYS90G, LYS95F, PHE100G, PHE103F, PHE33G, PHE36G, PHE41F, PHE43G, PHE46G, PRO100F, PRO36F, PRO37G, PRO44G, PRO95G, THR38F, THR38G, THR39G, THR41G, TRP37F, TYR140G, TYR145F, TYR35F, TYR42G, TYR89G, VAL33F, VAL34F, VAL93G, VAL96G, VAL98F
• F-H: ARG104H, ASN139F, ASN139H, GLU101F, HIS143F, HIS143H, HIS146F, HIS146H, LYS132F, LYS132H, LYS144H, LYS82F, LYS82H, PHE2F, PHE2H, TYR145F, TYR145H
• G-H: ALA110G, ALA115G, ALA115H, ALA120G, ALA123G, ALA128H, ALA129H, ALA135H, 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, 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, SER50H, THR108G, THR118G, THR32G, TRP37H, TYR35H, VAL107G, VAL109H, VAL111H, VAL113H, VAL121G, VAL126H, VAL134H, VAL33H, VAL34H, VAL96G