1TKO

iron-oxo clusters biomineralizing on protein surfaces. structural analysis of h.salinarum dpsa in its low and high iron states

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 140
  • Norm. En. per Res.: -5.0937
• 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	-154.1026	-70.246	-464.999	-689.3476	142	35	8	17804	6	82	77
A-C	-41.2042	-126.1899	-217.296	-384.69	79	13	7	8151	12	65	60
A-D	-40.8945	45.9005	-249.18	-244.174	78	11	8	9524	3	38	37
B-D	0.0	0.0	-0.0815	-0.0815	2	0	0	26	0	0	0
C-D	-161.4598	-70.8573	-480.802	-713.1192	140	33	8	17690	6	78	76

Interface residues

• A-B: ALA101A, ALA101B, ALA103A, ALA103B, ALA11A, ALA11B, ALA39A, ALA39B, ALA71A, ALA71B, ALA78A, ALA78B, ALA7A, ALA7B, ALA82A, ALA82B, ALA87A, ALA87B, ALA94A, ALA94B, ALA9A, ALA9B, ARG116A, ARG116B, ARG84A, ARG84B, ARG8A, ARG8B, ASN54A, ASN54B, ASN6A, ASP109A, ASP109B, ASP111A, ASP111B, ASP114A, ASP114B, ASP79A, ASP79B, GLN100A, GLN100B, GLN47A, GLN47B, GLN86A, GLN86B, GLU102A, GLU102B, GLU108A, GLU108B, GLU110A, GLU110B, GLU13A, GLU13B, GLU15A, GLU15B, GLU56A, GLU56B, GLU72A, GLU72B, GLU75A, GLU75B, GLU76A, GLU76B, GLU80A, GLU80B, GLU83A, GLU83B, GLU97A, GLU97B, GLY12A, GLY12B, GLY57A, GLY57B, GLY68A, GLY68B, GLY89A, GLY89B, GLY90A, GLY90B, HIS46A, HIS46B, HIS51A, HIS51B, HIS52A, HIS52B, HIS64A, HIS64B, HIS93A, HIS93B, ILE115A, ILE115B, LEU38A, LEU38B, LEU44A, LEU44B, LEU48A, LEU48B, LEU81A, LEU81B, LEU99A, LEU99B, LYS49A, LYS49B, LYS50A, LYS50B, LYS5A, PHE60A, PHE60B, PRO92A, PRO92B, PRO96A, PRO96B, SER118A, SER118B, SER95A, SER95B, THR10A, THR10B, THR117A, THR117B, THR98A, THR98B, TRP53A, TRP53B, TYR113A, TYR113B, TYR42A, TYR42B, TYR45A, TYR45B, VAL107A, VAL107B, VAL112A, VAL112B, VAL43A, VAL43B, VAL55A, VAL55B, VAL85A, VAL85B, VAL91A, VAL91B
• A-C: ALA124A, ALA132A, ALA147C, ALA149A, ALA149C, ALA163A, ALA19C, ALA87C, ARG134A, ARG153A, ARG153C, ARG21C, ARG26C, ARG84C, ARG8C, ASN142A, ASN142C, ASP122A, ASP128A, ASP145C, ASP161A, ASP162A, ASP172A, ASP173A, ASP18C, ASP23C, GLN86C, GLU131A, GLU135A, GLU138A, GLU141A, GLU141C, GLU154A, GLU154C, GLU158A, GLU15C, GLU160A, GLU167A, GLU171A, GLU80C, GLU83C, GLY127A, GLY144C, GLY155A, GLY16C, GLY89C, HIS136A, HIS146C, HIS150A, HIS150C, HIS164A, HIS165A, HIS168A, ILE125A, ILE129A, ILE130A, ILE157A, ILE166A, LEU139A, LEU143C, LEU152A, LEU152C, LEU156A, LEU159A, LEU170A, LEU20C, LEU88C, MET123A, MET151A, MET151C, MET22C, SER17C, THR133A, THR137A, THR148C, THR174A, TYR126A, VAL105A, VAL85C
• A-D: ALA120D, ALA180A, ALA180D, ALA58A, ALA58D, ALA70A, ARG116A, ARG116D, ARG61A, ARG61D, ASN54D, ASP114A, ASP114D, ASP161A, ASP162A, ASP172A, ASP172D, ASP173A, ASP173D, ASP62A, ASP62D, GLN178A, GLN178D, GLU167A, GLU171A, GLU171D, GLU56D, GLU59A, GLU59D, GLU69A, GLY179A, GLY179D, GLY57A, GLY57D, GLY68A, HIS164A, HIS165A, HIS168A, HIS168D, HIS52D, HIS64A, HIS64D, ILE115A, ILE115D, ILE166A, ILE166D, LEU119A, LEU119D, LEU170A, LEU170D, LEU175A, LEU175D, LEU181A, LEU181D, LEU63A, LEU63D, LEU65A, LEU65D, LEU67A, LEU67D, PHE60A, PHE60D, PHE66A, PHE66D, SER118D, THR117D, THR174A, THR174D, THR177A, THR177D, TRP53D, TYR113D, TYR169A, TYR169D, VAL112D, VAL176A, VAL176D, VAL55D
• B-D: ALA180D, ARG8B
• C-D: ALA101C, ALA101D, ALA103C, ALA103D, ALA11C, ALA11D, ALA39C, ALA39D, ALA71C, ALA71D, ALA78C, ALA78D, ALA7C, ALA7D, ALA82C, ALA82D, ALA87C, ALA87D, ALA94C, ALA94D, ALA9C, ALA9D, ARG116C, ARG116D, ARG84C, ARG84D, ARG8C, ARG8D, ASN54C, ASN54D, ASP109C, ASP109D, ASP111C, ASP111D, ASP114C, ASP114D, ASP79C, ASP79D, GLN100C, GLN100D, GLN47C, GLN47D, GLN86C, GLN86D, GLU102C, GLU102D, GLU108C, GLU108D, GLU110C, GLU110D, GLU13C, GLU13D, GLU15C, GLU15D, GLU56C, GLU56D, GLU72C, GLU72D, GLU75C, GLU75D, GLU76C, GLU76D, GLU80C, GLU80D, GLU83C, GLU83D, GLU97C, GLU97D, GLY12C, GLY12D, GLY57C, GLY57D, GLY68C, GLY68D, GLY89C, GLY89D, GLY90C, GLY90D, HIS46C, HIS46D, HIS51C, HIS51D, HIS52C, HIS52D, HIS64C, HIS64D, HIS93C, HIS93D, ILE115C, ILE115D, LEU38C, LEU38D, LEU44C, LEU44D, LEU48C, LEU48D, LEU81C, LEU81D, LEU99C, LEU99D, LYS49C, LYS49D, LYS50C, LYS50D, PHE60C, PHE60D, PRO92C, PRO92D, PRO96C, PRO96D, SER118C, SER118D, SER95C, SER95D, THR10C, THR10D, THR117C, THR117D, THR98C, THR98D, TRP53C, TRP53D, TYR113C, TYR113D, TYR42C, TYR42D, TYR45C, TYR45D, VAL107C, VAL107D, VAL112C, VAL112D, VAL43C, VAL43D, VAL55C, VAL55D, VAL85C, VAL85D, VAL91C, VAL91D