2ZS1

structural basis for the heterotropic and homotropic interactions of invertebrate giant hemoglobin

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 111
  • Norm. En. per Res.: -2.3892
• 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	0.0	0.0	41.0066	41.0066	23	11	0	283	0	0	2
A-C	0.0	9.1665	748.274	757.4405	53	8	7	4840	0	9	10
A-D	-6.1634	-3.3237	-183.849	-193.3361	102	6	9	8421	2	11	13
B-C	-26.9665	20.8214	-259.059	-265.2041	111	4	13	11064	5	26	30
B-D	0.0	0.0	-116.757	-116.757	59	1	8	5345	0	7	5
C-D	0.0	0.0	-29.667	-29.667	19	0	2	1002	0	0	1

Interface residues

• A-B: ALA69A, ARG24A, ARG72A, ASN71A, ASP1B, ASP78B, GLN79A, GLY19A, GLY68A, ILE74A, LEU31A, LEU70A, PHE27A, SER17A, SER28A, THR67A, TRP127A, TRP14A, TYR18A, VAL111A, VAL114A, VAL115A, VAL66A
• A-C: ALA126A, ALA15A, ALA18C, ALA19C, ALA30C, ALA32C, ALA34C, ALA37C, ARG27C, ARG28C, ARG4A, ASN123A, ASN15C, ASN3A, ASP120A, ASP17C, ASP26C, ASP78A, CYS121A, CYS126C, GLN122C, GLN13A, GLN16A, GLN33C, GLN79A, GLN7A, GLU118C, GLU6A, HIS125A, HIS14C, ILE8A, LEU119A, LEU31C, LEU5A, LEU9A, LYS11A, MET120C, PHE122A, PHE127C, PRO121C, SER124C, SER125C, SER21C, SER25C, SER38C, THR12A, TRP20C, TYR24C, VAL10A, VAL119C, VAL123C, VAL29C, VAL35C
• A-D: ALA15A, ALA21D, ALA24D, ALA25A, ALA30D, ALA57A, ALA58A, ALA59D, ALA61A, ALA63D, ALA69A, ALA75D, ALA81A, ALA83D, ALA85A, ALA88A, ARG24A, ARG29A, ARG4A, ARG65A, ARG67D, ARG72A, ARG82D, ARG97A, ASN20D, ASN55A, ASN58D, ASN71A, ASN77D, ASN81D, ASN84A, ASP16D, ASP73D, ASP78A, ASP86A, ASP86D, CYS63A, CYS85D, GLN16A, GLN64D, GLN76A, GLN79A, GLN80A, GLN93A, GLN95D, GLU20A, GLU28D, GLU60D, GLY19A, GLY25D, GLY68A, GLY71D, HIS62A, HIS89A, HIS91D, ILE12D, ILE69D, ILE74A, ILE74D, ILE76D, ILE83A, ILE99D, LEU62D, LEU64A, LEU70A, LEU73A, LEU77A, LEU87A, LEU88D, LEU89D, LEU90A, LEU92D, LYS11A, MET23D, PHE19D, PHE59A, PHE61D, PRO51D, PRO59D, SER26D, SER27D, SER29D, SER56A, SER57D, SER58D, SER66D, SER70D, SER75A, SER78D, SER87D, SER90D, THR60A, THR67A, THR82A, THR84D, TRP14A, TRP15D, TYR18A, VAL49A, VAL65D, VAL66A, VAL68D
• B-C: ALA15B, ALA22C, ALA23C, ALA61B, ALA61C, ALA65C, ALA75B, ALA77C, ALA85B, ALA85C, ALA88B, ALA92C, ALA96C, ARG101C, ARG12B, ARG24B, ARG27C, ARG28C, ARG48B, ARG64C, ARG65B, ARG69C, ARG7B, ARG89B, ARG97B, ASN72C, ASN79C, ASN82C, ASN84B, ASN88C, ASP17C, ASP26C, ASP55B, ASP59C, ASP62C, ASP71B, ASP75C, ASP78B, ASP79B, ASP83C, CYS67C, CYS73B, GLN13B, GLN60B, GLN90C, GLN93B, GLN97C, GLU16B, GLU20B, GLU25B, GLU58B, GLU89C, GLY19B, GLY21B, GLY52C, GLY68B, GLY69B, GLY73C, HIS62B, HIS66C, HIS93C, ILE78C, LEU64B, LEU67B, LEU70B, LEU74C, LEU77B, LEU83B, LEU86B, LEU87B, LEU87C, LEU8B, LEU90B, LEU91C, LEU94C, LEU9B, LYS11B, MET13C, MET72B, MET80C, PHE59B, PHE63C, PRO81B, PRO84C, SER21C, SER25C, SER4B, SER56B, SER57B, SER60C, SER63B, SER76B, THR22B, TRP14B, TRP16C, TRP20C, TYR18B, TYR24C, VAL10B, VAL29C, VAL49B, VAL53C, VAL66B, VAL68C, VAL70C, VAL71C, VAL74B, VAL76C, VAL80B, VAL82B, VAL86C
• B-D: ALA113D, ALA119D, ALA121B, ALA125D, ALA128B, ALA15B, ALA21D, ALA22D, ALA24D, ALA30D, ALA34D, ARG122B, ARG12B, ARG7B, ASN126B, ASN20D, ASN6B, ASP125B, ASP16D, ASP37D, ASP78B, GLN120D, GLN13B, GLN17D, GLU14D, GLU16B, GLU28D, GLY19B, GLY32D, HIS126D, ILE127D, ILE31D, ILE35D, LEU122D, LEU5B, LEU8B, LEU9B, LYS11B, MET23D, PHE124B, PHE19D, PRO123D, SER116D, SER123B, SER124D, SER26D, SER27D, SER29D, SER4B, THR3B, TRP129B, VAL10B, VAL117D, VAL118D, VAL121D, VAL18D, VAL33D, VAL38D, VAL74B
• C-D: ALA21D, ALA22C, ALA22D, ALA23C, ALA24D, ALA30D, ARG27C, ASN20D, ASP26C, GLU28D, GLY25D, ILE31D, MET23D, SER21C, SER25C, SER26D, SER27D, TRP20C, TYR24C