3FOF

structural insight into the quinolone-dna cleavage complex of type iia topoisomerases

• Total interactions analyzed: 28
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 88
  • Norm. En. per Res.: -1.6698
• 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	-12.7637	-45.8453	-143.648	-202.257	125	6	13	7307	2	50	47
A-C	-14.4711	-5.691	-126.782	-146.9441	88	8	11	6224	0	55	43
A-D	0.0	0.0	-32.4304	-32.4304	54	0	0	1986	0	31	32
B-C	0.0	0.0	-25.3064	-25.3064	50	0	0	1596	0	29	31
B-D	-14.2303	-5.6632	-126.029	-145.9225	88	7	11	6194	0	55	42

Interface residues

• A-B: ALA115A, ALA115B, ALA390A, ALA390B, ALA394A, ALA394B, ALA399A, ALA399B, ALA401A, ALA401B, ALA418A, ALA418B, ALA63A, ALA63B, ARG117A, ARG117B, ARG393A, ARG393B, ARG426A, ARG426B, ARG60A, ARG60B, ASN397A, ASN397B, ASN429A, ASN429B, ASN68A, ASN68B, ASN72A, ASN72B, ASP146A, ASP146B, ASP386A, ASP386B, ASP400A, ASP400B, ASP78A, ASP78B, GLN423A, GLN423B, GLU387A, GLU387B, GLU396A, GLU396B, GLU417A, GLU417B, GLY67A, GLY67B, GLY71A, GLY71B, GLY77A, GLY77B, HIS76A, HIS76B, ILE382A, ILE382B, ILE384A, ILE384B, ILE389A, ILE389B, ILE392A, ILE392B, ILE419A, ILE419B, ILE69A, ILE69B, ILE81A, LEU385A, LEU385B, LEU391A, LEU391B, LEU422A, LEU422B, LEU424A, LEU424B, LEU427A, LEU427B, LYS398A, LYS398B, LYS402A, LYS402B, LYS61A, LYS61B, LYS64A, LYS64B, MET116A, MET116B, MET70A, MET70B, PHE145A, PHE145B, PRO75A, PRO75B, SER383A, SER383B, SER395A, SER395B, SER58A, SER58B, SER62A, SER62B, SER65A, SER65B, SER79A, SER79B, SER80A, SER80B, THR421A, THR421B, THR428A, THR428B, THR430A, THR430B, TYR118A, TYR118B, TYR425A, TYR425B, VAL381A, VAL381B, VAL388A, VAL388B, VAL420A, VAL420B, VAL66A, VAL66B
• A-C: ALA507C, ALA512C, ALA538C, ALA612C, ALA614C, ARG16A, ARG19A, ARG579C, ARG601C, ARG605C, ARG613C, ARG616C, ARG617C, ARG629C, ARG630C, ASN597C, ASN619C, ASN636C, ASN6A, ASP11A, ASP146A, ASP147A, ASP27A, ASP506C, ASP508C, ASP510C, ASP610C, ASP635C, GLN26A, GLN515C, GLN578C, GLN5A, GLU10A, GLU15A, GLU599C, GLU609C, GLU615C, GLY14A, GLY18A, GLY511C, GLY533C, HIS513C, HIS76A, ILE12A, ILE24A, ILE25A, ILE514C, ILE537C, ILE604C, ILE608C, ILE633C, LEU517C, LEU519C, LEU539C, LEU577C, LEU603C, LEU611C, LEU621C, LEU9A, LYS22A, LYS458C, LYS581C, MET13A, MET622C, MET7A, PHE145A, PHE17A, PRO337A, PRO540C, PRO598C, PRO75A, SER21A, SER8A, THR505C, THR509C, THR516C, THR520C, THR600C, THR602C, THR607C, TRP632C, TYR20A, TYR23A, TYR523C, TYR536C, VAL530C, VAL606C, VAL620C
• A-D: ALA114A, ALA115A, ALA437D, ALA441D, ALA588D, ARG117A, ARG122A, ASN104A, ASN105A, ASN587D, ASP109A, ASP111A, ASP435D, ASP508D, ASP56A, ASP589D, GLN443D, GLN578D, GLN590D, GLU120A, GLU125A, GLU433D, GLU585D, GLY103A, GLY106A, GLY434D, GLY439D, GLY444D, GLY550D, GLY582D, GLY584D, HIS102A, LEU577D, LEU583D, LEU591D, LYS442D, LYS549D, LYS57A, LYS581D, LYS61A, MET101A, MET108A, MET586D, PRO112A, PRO113A, SER107A, SER436D, SER440D, SER546D, SER58A, THR119A, THR576D, TYR118A, TYR59A
• B-C: ALA114B, ALA115B, ALA437C, ALA441C, ARG117B, ARG122B, ASN104B, ASN105B, ASP109B, ASP111B, ASP435C, ASP508C, ASP56B, ASP589C, GLN443C, GLN578C, GLN590C, GLU120B, GLU125B, GLU433C, GLU585C, GLY103B, GLY106B, GLY434C, GLY439C, GLY550C, GLY582C, GLY584C, HIS102B, LEU577C, LEU583C, LEU591C, LYS442C, LYS549C, LYS57B, LYS581C, LYS61B, MET108B, MET586C, PRO112B, PRO113B, SER107B, SER436C, SER440C, SER546C, SER58B, THR119B, THR576C, TYR118B, TYR59B
• B-D: ALA507D, ALA512D, ALA538D, ALA612D, ALA614D, ARG16B, ARG19B, ARG579D, ARG601D, ARG605D, ARG613D, ARG616D, ARG617D, ARG629D, ARG630D, ASN597D, ASN619D, ASN636D, ASN6B, ASP11B, ASP146B, ASP147B, ASP27B, ASP506D, ASP508D, ASP510D, ASP610D, ASP635D, GLN26B, GLN515D, GLN578D, GLN5B, GLU10B, GLU15B, GLU599D, GLU609D, GLU615D, GLY14B, GLY18B, GLY511D, GLY533D, GLY623D, HIS513D, HIS76B, ILE12B, ILE24B, ILE25B, ILE514D, ILE537D, ILE604D, ILE608D, ILE633D, LEU517D, LEU519D, LEU539D, LEU577D, LEU603D, LEU611D, LEU621D, LEU9B, LYS22B, LYS581D, MET13B, MET622D, MET7B, PHE145B, PHE17B, PRO337B, PRO540D, PRO598D, PRO75B, SER21B, SER8B, THR505D, THR509D, THR516D, THR520D, THR600D, THR602D, THR607D, TRP632D, TYR20B, TYR23B, TYR523D, TYR536D, VAL530D, VAL606D, VAL620D