3K9F

detailed 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.: 139
  • Norm. En. per Res.: -4.2342
• 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	-33.8445	-108.8247	-366.227	-508.8962	148	19	14	16519	4	48	49
A-C	-89.7282	-106.5582	-392.263	-588.5494	139	38	14	18524	4	49	37
A-D	-30.8009	-27.5796	-191.195	-249.5755	107	9	0	7873	5	64	53
B-C	-30.3709	-23.318	-192.136	-245.8249	107	8	0	7895	5	64	53
B-D	-89.4785	-106.2	-391.863	-587.5415	139	36	14	18523	4	50	37

Interface residues

• A-B: ALA115A, ALA115B, ALA390A, ALA390B, ALA394A, ALA394B, ALA399A, ALA399B, ALA401A, ALA401B, ALA416A, ALA416B, ALA418A, ALA418B, ALA63A, ALA63B, ARG117A, ARG117B, ARG393A, ARG393B, ARG426A, ARG426B, ARG60A, ARG60B, ASN397A, ASN397B, ASN404A, ASN404B, ASN429A, ASN429B, ASN68A, ASN68B, ASN72A, ASN72B, ASP146A, ASP146B, ASP386A, ASP386B, ASP400A, ASP400B, ASP51A, ASP51B, ASP78A, ASP78B, GLN423A, GLN423B, GLU120A, GLU120B, GLU149A, GLU149B, GLU387A, GLU387B, GLU396A, GLU396B, GLU417A, GLU417B, GLY67A, GLY67B, GLY71A, GLY71B, GLY77A, GLY77B, HIS74A, HIS74B, HIS76A, HIS76B, ILE382A, ILE382B, ILE384A, ILE384B, ILE389A, ILE389B, ILE392A, ILE392B, ILE419A, ILE419B, ILE69A, ILE69B, ILE81A, ILE81B, LEU385A, LEU385B, LEU391A, LEU391B, LEU405A, LEU405B, LEU422A, LEU422B, LEU424A, LEU424B, LEU427A, LEU427B, LYS398A, LYS398B, LYS402A, LYS402B, LYS50A, LYS50B, LYS61A, LYS61B, LYS64A, LYS64B, MET116A, MET116B, MET70A, MET70B, PHE145A, PHE145B, PHE73A, PHE73B, PRO75A, PRO75B, SER395A, SER395B, SER47A, SER47B, SER58A, SER58B, SER62A, SER62B, SER65A, SER65B, SER79A, SER79B, SER80A, SER80B, THR148A, THR148B, THR421A, THR421B, THR428A, THR428B, THR430A, THR430B, TYR118A, TYR118B, TYR425A, TYR425B, TYR59A, TYR59B, VAL381A, VAL381B, VAL388A, VAL388B, VAL420A, VAL420B, VAL66A, VAL66B
• A-C: ALA172A, ALA175A, ALA463C, ALA507C, ALA512C, ALA538C, ALA614C, ARG16A, ARG19A, ARG28A, ARG338A, ARG524C, ARG527C, ARG579C, ARG601C, ARG605C, ARG613C, ARG617C, ARG629C, ARG630C, ASN144A, ASN328A, ASN334A, ASN3A, ASN461C, ASN597C, ASN619C, ASN636C, ASN6A, ASN72A, ASP11A, ASP146A, ASP147A, ASP27A, ASP333A, ASP506C, ASP508C, ASP510C, ASP610C, ASP635C, GLN26A, GLN339A, GLN515C, GLN578C, GLN5A, GLU10A, GLU15A, GLU585C, GLU599C, GLU609C, GLU615C, GLU627C, GLU634C, GLY14A, GLY173A, GLY18A, GLY511C, GLY533C, GLY623C, GLY71A, HIS513C, HIS74A, HIS76A, ILE12A, ILE24A, ILE25A, ILE332A, ILE4A, ILE503C, ILE514C, ILE537C, ILE604C, ILE608C, ILE633C, LEU30A, LEU517C, LEU518C, LEU519C, LEU539C, LEU542C, LEU577C, LEU603C, LEU611C, LEU621C, LEU9A, LYS22A, LYS233A, LYS458C, LYS464C, LYS500C, LYS581C, LYS631C, LYS638C, MET13A, MET622C, MET70A, MET7A, PHE145A, PHE17A, PHE335A, PHE521C, PHE522C, PHE639C, PRO337A, PRO540C, PRO598C, PRO628C, PRO75A, SER171A, SER21A, SER8A, THR148A, THR336A, THR505C, THR509C, THR516C, THR520C, THR560C, THR600C, THR602C, THR607C, THR640C, TRP143A, TRP559C, TRP632C, TYR174A, TYR20A, TYR23A, TYR523C, TYR536C, TYR543C, VAL330A, VAL530C, VAL535C, VAL606C, VAL618C, VAL620C, VAL626C, VAL637C
• A-D: ALA114A, ALA115A, ALA266A, ALA299A, ALA437D, ALA441D, ALA475A, ALA588D, ARG117A, ARG122A, ARG288A, ARG293A, ARG297A, ARG445D, ARG447D, ARG579D, ARG60A, ASN104A, ASN105A, ASN587D, ASN597D, ASP109A, ASP111A, ASP289A, ASP292A, ASP294A, ASP435D, ASP446D, ASP506D, ASP56A, ASP589D, GLN420D, GLN443D, GLN450D, GLN578D, GLN590D, GLU100A, GLU120A, GLU125A, GLU286A, GLU290A, GLU433D, GLU553D, GLU585D, GLU593D, GLY103A, GLY106A, GLY110A, GLY295A, GLY434D, GLY438D, GLY439D, GLY444D, GLY457D, GLY550D, GLY582D, GLY584D, HIS102A, ILE126A, ILE298A, LEU296A, LEU577D, LEU583D, LEU591D, LYS265A, LYS442D, LYS448D, LYS472A, LYS473A, LYS544D, LYS549D, LYS551D, LYS552D, LYS57A, LYS581D, LYS61A, MET101A, MET108A, MET586D, MET596D, PHE449D, PHE474A, PHE55A, PRO112A, PRO113A, PRO598D, SER107A, SER124A, SER291A, SER421D, SER436D, SER440D, SER546D, SER58A, SER62A, THR119A, THR476A, THR576D, TRP592D, TRP92A, TYR118A, TYR557D, TYR580D, TYR59A, VAL269A, VAL287A, VAL555D
• B-C: ALA114B, ALA115B, ALA266B, ALA299B, ALA437C, ALA441C, ALA475B, ALA588C, ARG117B, ARG122B, ARG288B, ARG293B, ARG297B, ARG445C, ARG447C, ARG579C, ARG60B, ASN104B, ASN105B, ASN587C, ASN597C, ASP109B, ASP111B, ASP289B, ASP292B, ASP294B, ASP435C, ASP446C, ASP506C, ASP56B, ASP589C, GLN420C, GLN443C, GLN450C, GLN578C, GLN590C, GLU100B, GLU120B, GLU125B, GLU286B, GLU290B, GLU433C, GLU553C, GLU585C, GLU593C, GLY103B, GLY106B, GLY110B, GLY295B, GLY434C, GLY438C, GLY439C, GLY444C, GLY457C, GLY550C, GLY582C, GLY584C, HIS102B, ILE126B, ILE298B, LEU296B, LEU577C, LEU583C, LEU591C, LYS265B, LYS442C, LYS448C, LYS472B, LYS473B, LYS544C, LYS549C, LYS551C, LYS552C, LYS57B, LYS581C, LYS61B, MET101B, MET108B, MET586C, MET596C, PHE449C, PHE474B, PHE55B, PRO112B, PRO113B, PRO598C, SER107B, SER124B, SER291B, SER421C, SER436C, SER440C, SER546C, SER58B, SER62B, THR119B, THR476B, THR576C, TRP592C, TRP92B, TYR118B, TYR557C, TYR580C, TYR59B, VAL269B, VAL287B, VAL555C
• B-D: ALA172B, ALA175B, ALA463D, ALA507D, ALA512D, ALA538D, ALA614D, ARG16B, ARG19B, ARG28B, ARG338B, ARG524D, ARG527D, ARG579D, ARG601D, ARG605D, ARG613D, ARG617D, ARG629D, ARG630D, ASN144B, ASN328B, ASN334B, ASN3B, ASN461D, ASN597D, ASN619D, ASN636D, ASN6B, ASN72B, ASP11B, ASP146B, ASP147B, ASP27B, ASP333B, ASP506D, ASP508D, ASP510D, ASP610D, ASP635D, GLN26B, GLN339B, GLN515D, GLN578D, GLN5B, GLU10B, GLU15B, GLU585D, GLU599D, GLU609D, GLU615D, GLU627D, GLU634D, GLY14B, GLY173B, GLY18B, GLY511D, GLY533D, GLY623D, GLY71B, HIS513D, HIS74B, HIS76B, ILE12B, ILE24B, ILE25B, ILE332B, ILE4B, ILE503D, ILE514D, ILE537D, ILE604D, ILE608D, ILE633D, LEU30B, LEU517D, LEU518D, LEU519D, LEU539D, LEU542D, LEU577D, LEU603D, LEU611D, LEU621D, LEU9B, LYS22B, LYS233B, LYS458D, LYS464D, LYS500D, LYS581D, LYS631D, LYS638D, MET13B, MET622D, MET70B, MET7B, PHE145B, PHE17B, PHE335B, PHE521D, PHE522D, PHE639D, PRO337B, PRO540D, PRO598D, PRO628D, PRO75B, SER171B, SER21B, SER8B, THR148B, THR336B, THR505D, THR509D, THR516D, THR520D, THR560D, THR600D, THR602D, THR607D, THR640D, TRP143B, TRP559D, TRP632D, TYR174B, TYR20B, TYR23B, TYR523D, TYR536D, TYR543D, VAL330B, VAL530D, VAL535D, VAL606D, VAL618D, VAL620D, VAL626D, VAL637D