3MKB

crystal structure determination of shortfin mako (isurus oxyrinchus) hemoglobin at 1.9 angstrom resolution

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 49
  • Norm. En. per Res.: -2.8495
• 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	-2.8521	19.2755	-219.272	-202.8486	84	16	11	9148	0	17	17
A-C	0.0	-80.8886	-58.7362	-139.6248	49	5	0	1980	6	11	9
A-D	0.0	12.1452	-137.304	-125.1588	55	1	1	5089	0	11	13
B-C	-3.276	13.207	-139.961	-130.03	59	5	1	5345	0	11	15
B-D	0.0	0.0	-0.0316	-0.0316	9	0	0	25	0	4	7
C-D	0.0	22.8614	-228.3	-205.4386	85	5	11	9023	0	17	17

Interface residues

• A-B: ALA105B, ALA110A, ALA111B, ALA114A, ALA118B, ALA119A, ALA123A, ALA26A, ALA27B, ALA28A, ALA30A, ALA34A, ALA50A, ALA51A, ARG30B, ARG31A, ASP125A, ASP98B, CYS104A, CYS122A, GLN125B, GLU103A, GLU103B, GLU115A, GLU27A, GLU29B, GLU6A, HIS106B, HIS112A, HIS121A, HIS36A, HIS94B, ILE101B, ILE105A, ILE121B, LEU104B, LEU106A, LEU107B, LEU109A, LEU113A, LEU28B, LEU29A, LEU32A, LEU95B, LYS108B, LYS109B, LYS122B, LYS126A, LYS26B, MET100A, MET31B, PHE112B, PHE115B, PHE116A, PHE117B, PHE32B, PHE33A, PHE35B, PRO114B, PRO118A, PRO36B, PRO37A, PRO99A, SER117A, SER129A, SER49A, SER99B, THR108A, THR111A, THR113B, THR120A, THR35A, TRP120B, TRP37B, TYR48A, VAL102B, VAL107A, VAL110B, VAL116B, VAL119B, VAL124A, VAL33B, VAL34B, VAL55A
• A-C: ALA123A, ALA123C, ALA130A, ALA130C, ALA1A, ALA1C, ARG140A, ARG140C, ASP125A, ASP125C, CYS122A, CYS122C, GLU6A, GLU6C, HIS121A, HIS121C, HIS77A, HIS77C, LEU106A, LEU106C, LEU127A, LEU127C, LEU128A, LEU128C, LYS126A, LYS126C, LYS138A, LYS138C, LYS89A, LYS89C, PHE2A, PHE2C, PRO118A, PRO118C, SER102A, SER102C, SER129A, SER129C, SER133A, SER133C, SER136C, SER137A, SER137C, THR3A, THR3C, TYR139A, TYR139C, VAL124A, VAL124C
• A-D: ALA34A, ALA39A, ALA40D, ALA83D, ARG140A, ASN39D, ASN97A, ASP44A, ASP84D, ASP89D, ASP94A, GLN134D, GLY38A, GLY88A, GLY91D, HIS136D, HIS36A, HIS82D, HIS87A, HIS87D, HIS94D, ILE88D, LEU86D, LEU91A, LEU92A, LEU95D, LYS138A, LYS40A, LYS89A, LYS90A, MET100A, PHE32D, PHE33A, PHE35D, PHE43A, PHE93D, PRO36D, PRO37A, PRO90D, PRO95A, SER132D, SER136A, SER41A, SER92D, SER96A, THR38D, TRP37D, TYR135D, TYR139A, TYR41D, TYR42A, TYR48A, VAL33D, VAL34D, VAL93A
• B-C: ALA34C, ALA39C, ALA40B, ALA43B, ALA83B, ARG140C, ASN39B, ASN97C, ASP44C, ASP84B, ASP89B, ASP94C, GLN134B, GLY38C, GLY88C, GLY91B, HIS136B, HIS36C, HIS82B, HIS87B, HIS87C, HIS94B, ILE88B, LEU86B, LEU91C, LEU92C, LEU95B, LYS138C, LYS40C, LYS44B, LYS89C, LYS90C, MET100C, PHE32B, PHE33C, PHE35B, PHE42B, PHE43C, PHE93B, PRO36B, PRO37C, PRO90B, PRO95C, SER132B, SER136C, SER41C, SER92B, SER96C, THR38B, TRP37B, TYR135B, TYR139C, TYR41B, TYR42C, TYR45C, TYR48C, VAL33B, VAL34B, VAL93C
• B-D: HIS136B, HIS2D, LYS122D, LYS72B, LYS72D, PHE115D, SER133B, VAL1B, VAL1D
• C-D: ALA105D, ALA110C, ALA111D, ALA114C, ALA118D, ALA119C, ALA123C, ALA26C, ALA27D, ALA28C, ALA30C, ALA34C, ALA50C, ALA51C, ARG30D, ARG31C, ASP125C, ASP98D, CYS104C, CYS122C, GLN125D, GLU103C, GLU103D, GLU115C, GLU27C, GLU29D, GLU6C, HIS106D, HIS112C, HIS121C, HIS36C, HIS94D, ILE101D, ILE105C, ILE121D, LEU104D, LEU106C, LEU107D, LEU109C, LEU113C, LEU28D, LEU29C, LEU32C, LEU95D, LYS108D, LYS109D, LYS122D, LYS126C, LYS26D, LYS40C, MET100C, MET31D, PHE112D, PHE115D, PHE116C, PHE117D, PHE32D, PHE33C, PHE35D, PRO114D, PRO118C, PRO36D, PRO37C, PRO99C, SER117C, SER129C, SER49C, SER99D, THR108C, THR111C, THR113D, THR120C, THR35C, TRP120D, TRP37D, TYR48C, VAL102D, VAL107C, VAL110D, VAL116D, VAL119D, VAL124C, VAL33D, VAL34D, VAL55C