1XPU

structural mechanism of inhibition of the rho transcription termination factor by the antibiotic 5a-(3-formylphenylsulfanyl)- dihydrobicyclomycin (fpdb)

• Total interactions analyzed: 66
• Total true interactions: 6
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 164
  • Norm. En. per Res.: -3.594
• Hub Node: A(2)

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	-64.6795	-114.5668	-321.182	-500.4282	167	24	0	14035	15	87	86
A-F	0.0	0.0	-0.0036	-0.0036	2	0	0	3	0	2	1
B-C	-69.7265	-122.8098	-348.083	-540.6193	167	16	0	14600	13	86	86
C-D	-42.1891	-98.0837	-355.056	-495.3288	163	16	0	15148	12	87	89
D-E	-56.8306	-115.354	-342.541	-514.7256	161	27	0	14760	14	86	86
E-F	-86.7866	-153.3117	-349.325	-589.4234	164	26	1	15079	15	91	92

Interface residues

• A-B: ALA141A, ALA182B, ALA236B, ALA27B, ALA280B, ALA291A, ALA303A, ALA304A, ARG173A, ARG212B, ARG221B, ARG238B, ARG252A, ARG269B, ARG272B, ARG28B, ARG296A, ARG299A, ARG305A, ARG30B, ARG347B, ARG353B, ARG362A, ARG366A, ARG384A, ARG87A, ARG88A, ARG92A, ASN120A, ASN126A, ASN129A, ASN135A, ASN25B, ASN275B, ASN292A, ASN306A, ASN340A, ASN361A, ASN90A, ASP210B, ASP233B, ASP290A, ASP290B, ASP322B, ASP328B, ASP33B, ASP95A, GLN172A, GLN189B, GLN220B, GLN32B, GLN378A, GLN85A, GLU125A, GLU134A, GLU13B, GLU211B, GLU214B, GLU215B, GLU218B, GLU234B, GLU248A, GLU24B, GLU255A, GLU308A, GLU309A, GLU333A, GLU334A, GLU342A, GLU351B, GLU368A, GLU369A, GLY171A, GLY288B, GLY302A, GLY324B, GLY337A, GLY339A, GLY364A, GLY94A, HIS140A, HIS239B, HIS256A, HIS295A, HIS344A, HIS388A, ILE131A, ILE15B, ILE267A, ILE34B, ILE382A, ILE386A, ILE57A, ILE86A, ILE97A, LEU132A, LEU136A, LEU139A, LEU14B, LEU222B, LEU253A, LEU26B, LEU285A, LEU285B, LEU294A, LEU370A, LEU377A, LEU383A, LEU55A, LEU91A, LYS130A, LYS181B, LYS184B, LYS251A, LYS298A, LYS31B, LYS326B, LYS336A, LYS352B, LYS367A, LYS385A, MET186B, MET219B, MET29B, MET327B, MET341A, MET380A, PHE133A, PHE232B, PHE300A, PHE301A, PHE335A, PHE355B, PHE89A, PRO10B, PRO124A, PRO138A, PRO180B, PRO213B, PRO235B, PRO279B, PRO297A, SER12B, SER237B, SER325B, SER363A, THR137A, THR185B, THR217B, THR231B, THR276B, THR286A, THR323B, THR338A, THR365A, THR93A, THR96A, TRP381A, TYR332A, VAL119A, VAL11B, VAL216B, VAL277B, VAL278B, VAL284A, VAL289B, VAL330A
• A-F: GLN59F, GLU351A
• B-C: ALA141B, ALA236C, ALA27C, ALA291B, ALA303B, ALA304B, ALA350C, ARG173B, ARG212C, ARG221C, ARG238C, ARG252B, ARG269C, ARG272C, ARG28C, ARG296B, ARG299B, ARG305B, ARG30C, ARG347C, ARG353C, ARG362B, ARG366B, ARG384B, ARG87B, ARG88B, ARG92B, ASN120B, ASN126B, ASN129B, ASN135B, ASN25C, ASN275C, ASN292B, ASN306B, ASN340B, ASN361B, ASN90B, ASP210C, ASP233C, ASP322C, ASP328C, ASP33C, ASP95B, GLN172B, GLN189C, GLN220C, GLN32C, GLN378B, GLU134B, GLU13C, GLU211C, GLU214C, GLU215C, GLU218C, GLU234C, GLU248B, GLU24C, GLU255B, GLU308B, GLU309B, GLU333B, GLU334B, GLU342B, GLU351C, GLU368B, GLU369B, GLY171B, GLY288C, GLY302B, GLY324C, GLY337B, GLY339B, GLY364B, GLY94B, HIS140B, HIS239C, HIS256B, HIS295B, HIS344B, HIS388B, ILE131B, ILE15C, ILE349C, ILE34C, ILE382B, ILE393C, ILE57B, ILE86B, ILE97B, LEU132B, LEU136B, LEU139B, LEU14C, LEU222C, LEU253B, LEU26C, LEU285B, LEU285C, LEU294B, LEU320C, LEU370B, LEU377B, LEU55B, LEU91B, LYS130B, LYS181C, LYS184C, LYS251B, LYS298B, LYS31C, LYS326C, LYS336B, LYS348C, LYS352C, LYS367B, LYS379B, LYS385B, MET186C, MET219C, MET29C, MET327C, MET341B, MET380B, PHE133B, PHE232C, PHE300B, PHE301B, PHE335B, PHE355C, PHE89B, PRO10C, PRO124B, PRO138B, PRO180C, PRO213C, PRO235C, PRO279C, PRO297B, SER12C, SER166B, SER237C, SER325C, SER363B, THR137B, THR16C, THR185C, THR217C, THR231C, THR276C, THR286B, THR323C, THR338B, THR365B, THR372B, THR93B, THR96B, TRP381B, TYR332B, VAL119B, VAL11C, VAL216C, VAL277C, VAL278C, VAL284B, VAL289C, VAL354C
• C-D: ALA141C, ALA236D, ALA27D, ALA280D, ALA291C, ALA303C, ALA304C, ALA350D, ARG173C, ARG212D, ARG221D, ARG238D, ARG252C, ARG269D, ARG272D, ARG28D, ARG296C, ARG299C, ARG305C, ARG30D, ARG347D, ARG353D, ARG362C, ARG366C, ARG384C, ARG87C, ARG88C, ARG92C, ASN120C, ASN126C, ASN129C, ASN135C, ASN25D, ASN275D, ASN292C, ASN306C, ASN340C, ASN361C, ASN90C, ASP210D, ASP233D, ASP290C, ASP290D, ASP322D, ASP328D, ASP33D, ASP95C, GLN172C, GLN189D, GLN220D, GLN32D, GLN378C, GLU134C, GLU13D, GLU19D, GLU211D, GLU214D, GLU215D, GLU218D, GLU234D, GLU24D, GLU255C, GLU308C, GLU309C, GLU333C, GLU334C, GLU342C, GLU351D, GLU368C, GLY171C, GLY288D, GLY302C, GLY324D, GLY337C, GLY339C, GLY364C, GLY94C, HIS140C, HIS239D, HIS256C, HIS295C, HIS344C, HIS388C, ILE131C, ILE15D, ILE349D, ILE34D, ILE382C, ILE57C, ILE86C, ILE97C, LEU132C, LEU136C, LEU139C, LEU14D, LEU222D, LEU253C, LEU26D, LEU285C, LEU285D, LEU294C, LEU320D, LEU370C, LEU377C, LEU55C, LEU91C, LYS130C, LYS181D, LYS251C, LYS257C, LYS298C, LYS31D, LYS326D, LYS336C, LYS348D, LYS352D, LYS367C, LYS385C, MET186D, MET219D, MET29D, MET327D, MET341C, PHE133C, PHE232D, PHE300C, PHE301C, PHE335C, PHE355D, PHE89C, PRO10D, PRO138C, PRO180D, PRO213D, PRO235D, PRO279D, PRO297C, PRO389C, SER12D, SER237D, SER325D, SER363C, THR137C, THR185D, THR217D, THR231D, THR276D, THR286C, THR323D, THR338C, THR365C, THR93C, THR96C, TRP381C, TYR332C, VAL119C, VAL11D, VAL216D, VAL277D, VAL278D, VAL284C, VAL330C, VAL354D
• D-E: ALA141D, ALA236E, ALA27E, ALA280E, ALA291D, ALA303D, ALA304D, ALA350E, ARG173D, ARG212E, ARG221E, ARG238E, ARG252D, ARG269E, ARG272E, ARG28E, ARG296D, ARG299D, ARG305D, ARG30E, ARG347E, ARG353E, ARG362D, ARG366D, ARG384D, ARG87D, ARG88D, ARG92D, ASN120D, ASN126D, ASN129D, ASN135D, ASN25E, ASN275E, ASN292D, ASN306D, ASN340D, ASN361D, ASN90D, ASP210E, ASP233E, ASP322E, ASP328E, ASP33E, ASP95D, GLN172D, GLN189E, GLN220E, GLN32E, GLN378D, GLU134D, GLU13E, GLU211E, GLU214E, GLU215E, GLU218E, GLU234E, GLU248D, GLU24E, GLU255D, GLU308D, GLU309D, GLU333D, GLU334D, GLU342D, GLU351E, GLU368D, GLU369D, GLY171D, GLY288E, GLY302D, GLY324E, GLY337D, GLY339D, GLY364D, GLY94D, HIS140D, HIS239E, HIS256D, HIS295D, HIS388D, ILE131D, ILE15E, ILE267D, ILE34E, ILE57D, ILE86D, ILE97D, LEU132D, LEU136D, LEU139D, LEU14E, LEU222E, LEU253D, LEU26E, LEU285D, LEU285E, LEU294D, LEU320E, LEU370D, LEU377D, LEU55D, LEU91D, LYS130D, LYS181E, LYS184E, LYS251D, LYS298D, LYS31E, LYS326E, LYS336D, LYS348E, LYS352E, LYS367D, LYS385D, MET186E, MET219E, MET29E, MET327E, MET341D, PHE133D, PHE232E, PHE300D, PHE301D, PHE335D, PHE355E, PHE89D, PRO10E, PRO138D, PRO180E, PRO213E, PRO235E, PRO279E, PRO297D, SER12E, SER237E, SER325E, SER363D, THR137D, THR16E, THR185E, THR217E, THR231E, THR276E, THR286D, THR323E, THR338D, THR365D, THR93D, THR96D, TRP381D, TYR332D, VAL119D, VAL11E, VAL216E, VAL277E, VAL278E, VAL284D, VAL289E, VAL330D, VAL354E
• E-F: ALA141E, ALA182F, ALA236F, ALA27F, ALA291E, ALA303E, ALA304E, ALA350F, ARG173E, ARG212F, ARG221F, ARG252E, ARG269F, ARG272F, ARG28F, ARG296E, ARG299E, ARG305E, ARG30F, ARG347F, ARG353F, ARG362E, ARG366E, ARG384E, ARG87E, ARG88E, ARG92E, ASN120E, ASN126E, ASN129E, ASN135E, ASN25F, ASN275F, ASN292E, ASN306E, ASN340E, ASN361E, ASN90E, ASP210F, ASP233F, ASP322F, ASP328F, ASP33F, ASP95E, GLN172E, GLN189F, GLN220F, GLN32F, GLN374E, GLN378E, GLU125E, GLU134E, GLU13F, GLU211F, GLU214F, GLU215F, GLU218F, GLU234F, GLU248E, GLU24F, GLU255E, GLU308E, GLU309E, GLU329F, GLU333E, GLU334E, GLU342E, GLU351F, GLU368E, GLU369E, GLY171E, GLY183F, GLY288F, GLY302E, GLY324F, GLY337E, GLY339E, GLY364E, GLY94E, HIS140E, HIS239F, HIS256E, HIS295E, HIS344E, HIS388E, ILE131E, ILE15F, ILE34F, ILE382E, ILE57E, ILE86E, ILE97E, LEU132E, LEU136E, LEU139E, LEU14F, LEU222F, LEU253E, LEU26F, LEU285E, LEU285F, LEU294E, LEU320F, LEU370E, LEU377E, LEU55E, LEU91E, LYS130E, LYS181F, LYS184F, LYS251E, LYS298E, LYS31F, LYS326F, LYS336E, LYS348F, LYS352F, LYS367E, LYS379E, LYS385E, MET186F, MET219F, MET29F, MET327F, MET341E, MET380E, PHE133E, PHE232F, PHE300E, PHE301E, PHE335E, PHE355F, PHE89E, PRO10F, PRO124E, PRO138E, PRO180F, PRO213F, PRO235F, PRO297E, PRO389E, SER12F, SER237F, SER325F, SER363E, THR137E, THR185F, THR217F, THR231F, THR276F, THR286E, THR323F, THR338E, THR365E, THR93E, THR96E, TRP381E, TYR332E, VAL119E, VAL11F, VAL216F, VAL277F, VAL330E, VAL354F