3U0D

the structure of human siderocalin bound to the bacterial siderophore 2,3-dhba

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 44
  • Norm. En. per Res.: -2.0682
• 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	-12.9145	-6.8834	-55.0885	-74.8864	54	8	1	3459	1	9	5
A-C	-19.9587	0.0	-71.0409	-90.9996	44	1	0	3079	0	3	1
A-D	-20.7281	35.7428	-114.211	-99.1963	54	8	0	4601	0	18	10
B-C	-20.4613	40.276	-105.438	-85.6233	54	2	0	4420	0	17	9
B-D	-11.2248	0.0	-82.8851	-94.1099	47	6	0	3503	0	3	2

Interface residues

• A-B: ARG109A, ARG109B, ASN96A, ASN96B, ASP61A, ASP61B, GLN88A, GLN88B, GLU60A, GLU60B, GLU91A, GLU91B, GLY86A, GLY86B, GLY95A, GLY95B, ILE97A, ILE97B, LEU107A, LEU107B, LEU13A, LEU13B, LEU18A, LEU58A, LEU94A, LEU94B, LYS124A, LYS124B, LYS59A, LYS62A, LYS62B, LYS98A, LYS98B, PHE92A, PHE92B, PRO85A, PRO85B, PRO89A, PRO89B, SER105A, SER105B, SER63A, SER87A, SER87B, THR104A, THR104B, THR93A, THR93B, TYR106A, TYR106B, VAL108A, VAL108B, VAL84A, VAL84B
• A-C: ALA53C, ARG140A, ARG140C, ASN114A, ASN114C, ASN116A, ASN116C, ASN21A, ASN25A, ASN25C, ASP173C, ASP177C, GLN117A, GLN117C, GLN19A, GLN20A, GLN23A, GLN23C, GLN26A, GLN26C, GLN28C, GLN88A, GLU143C, GLY139C, GLY178C, GLY29C, ILE172C, ILE176C, ILE55C, LYS142C, LYS30C, PHE22A, PHE27A, PHE27C, PRO171C, PRO89A, THR113A, THR141C, THR54C, TRP31A, TRP31C, TYR115A, TYR115C, TYR32C
• A-D: ALA10A, ARG130A, ARG72D, ASN129A, ASN39A, ASN65D, ASP173D, ASP177D, ASP6A, ASP77D, CYS175D, CYS76D, GLN128A, GLN174D, GLU131A, GLU57D, GLY102A, GLY178D, GLY29D, HIS165A, ILE176D, ILE55D, ILE80D, ILE8A, LEU70D, LEU7A, LYS124A, LYS125A, LYS15A, LYS30D, LYS73D, LYS74D, LYS75D, PHE133A, PHE71D, PRO11A, PRO12A, PRO162A, PRO9A, SER105A, SER127A, SER5A, SER68D, THR104A, THR4A, THR54D, THR67D, TRP79D, TYR132A, TYR56D, TYR78D, VAL126A, VAL66D, VAL69D
• B-C: ALA10B, ARG130B, ARG72C, ASN129B, ASN39B, ASN65C, ASP173C, ASP177C, ASP6B, ASP77C, CYS175C, CYS76C, GLN128B, GLN174C, GLU131B, GLU57C, GLY102B, GLY178C, GLY29C, HIS165B, ILE176C, ILE55C, ILE80C, ILE8B, LEU13B, LEU70C, LEU7B, LYS124B, LYS15B, LYS30C, LYS59C, LYS73C, LYS74C, LYS75C, PHE71C, PRO11B, PRO12B, PRO162B, PRO9B, SER105B, SER3B, SER5B, SER68C, THR104B, THR4B, THR54C, THR67C, TRP79C, TYR132B, TYR56C, TYR78C, VAL126B, VAL66C, VAL69C
• B-D: ALA53D, ARG140B, ARG140D, ASN114B, ASN114D, ASN116B, ASN116D, ASN21B, ASN25B, ASN25D, ASP173D, ASP177D, GLN117B, GLN117D, GLN19B, GLN20B, GLN23B, GLN23D, GLN26B, GLN26D, GLN28D, GLN88B, GLU143D, GLY139D, GLY178D, GLY29D, HIS118B, HIS118D, ILE172D, ILE176D, ILE55D, LYS142D, LYS30D, LYS62B, MET51D, PHE22B, PHE27B, PHE27D, PRO171D, PRO89B, THR113B, THR141D, THR54D, TRP31D, TYR115B, TYR115D, TYR32D