1ZOS

structure of 5'-methylthionadenosine/s-adenosylhomocysteine nucleosidase from s. pneumoniae with a transition-state inhibitor mt-imma

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: C-F
  • Int. Res.: 59
  • Norm. En. per Res.: -3.2151
• Hub Node: C(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	-62.2307	9.3726	-444.489	-497.3471	173	22	26	17876	2	26	22
A-F	-30.2717	-15.9685	-137.48	-183.7202	60	6	2	4801	4	16	22
B-F	0.0	0.0	-3.241	-3.241	10	0	0	211	0	0	0
C-D	-60.5574	-8.6182	-444.901	-514.0766	172	22	26	17954	2	26	22
C-E	0.0	0.0	-7.2353	-7.2353	12	0	0	311	0	0	0
C-F	-35.1101	-16.0591	-138.522	-189.6912	59	2	2	4804	4	15	22
E-F	-59.8254	-9.8355	-437.336	-506.9969	170	20	26	17907	2	26	22

Interface residues

• A-B: ALA104A, ALA104B, ALA113A, ALA113B, ALA153A, ALA153B, ALA176A, ALA176B, ALA177A, ALA177B, ALA179A, ALA179B, ALA181A, ALA181B, ALA182A, ALA182B, ALA203A, ALA203B, ALA56A, ALA56B, ALA60A, ALA60B, ALA63A, ALA63B, ALA8A, ALA8B, ASN186A, ASN186B, ASN200A, ASN200B, ASN204A, ASN204B, ASN31A, ASN31B, ASP101A, ASP101B, ASP149A, ASP149B, ASP197A, ASP197B, ASP208A, ASP208B, ASP64A, ASP64B, ASP99A, ASP99B, GLN111A, GLN111B, GLN114A, GLN114B, GLN115A, GLN115B, GLN180A, GLN180B, GLN67A, GLN67B, GLU11A, GLU11B, GLU174A, GLU174B, GLU202A, GLU202B, GLU209A, GLU209B, GLU47A, GLU47B, GLY106A, GLY106B, GLY110A, GLY110B, GLY148A, GLY148B, GLY154A, GLY154B, GLY30A, GLY30B, GLY49A, GLY49B, GLY51A, GLY51B, HIS183A, HIS183B, HIS201A, HIS201B, HIS65A, HIS65B, HIS98A, HIS98B, ILE178A, ILE178B, ILE205A, ILE205B, ILE211A, ILE211B, ILE50A, ILE50B, ILE61A, ILE61B, LEU185A, LEU185B, LEU187A, LEU187B, LEU29A, LEU29B, LEU62A, LEU62B, LYS157A, LYS157B, LYS52A, LYS52B, MET112A, MET112B, MET173A, MET173B, MET54A, MET54B, MET57A, MET57B, MET9A, MET9B, PHE105A, PHE105B, PHE119A, PHE119B, PHE151A, PHE151B, PHE206A, PHE206B, PHE207A, PHE207B, PHE66A, PHE66B, PRO10A, PRO10B, SER150A, SER150B, SER196A, SER196B, SER48A, SER48B, SER55A, SER55B, SER58A, SER58B, SER76B, THR103A, THR103B, THR147A, THR147B, THR184A, THR184B, TYR107A, TYR107B, TYR109A, TYR109B, TYR33A, TYR33B, TYR97A, TYR97B, VAL100A, VAL100B, VAL102A, VAL102B, VAL152A, VAL152B, VAL28A, VAL28B, VAL53A, VAL53B, VAL59A, VAL59B, VAL68A, VAL68B
• A-F: ALA153A, ALA203A, ALA79F, ALA81F, ALA85A, ALA85F, ARG217A, ASN139F, ASN155A, ASN198A, ASN200A, ASN204A, ASP137F, ASP156A, ASP197A, ASP208A, ASP88F, ASP93F, GLN130F, GLN135F, GLN138F, GLU159F, GLU167F, GLU202A, GLU209A, GLU213A, GLU82F, GLY143F, GLY154A, GLY83F, GLY87A, HIS141F, HIS201A, ILE158F, ILE205A, ILE211A, ILE212A, ILE84F, ILE91F, LEU133F, LEU136F, LEU142F, LEU144F, LEU169F, LYS157A, LYS162F, PHE151A, PHE165F, PHE206A, PHE207A, PHE210A, PRO166F, SER134F, SER196A, TRP140F, VAL168F, VAL80F, VAL86A, VAL89F, VAL90F
• B-F: ALA104B, ASP101B, GLN138F, GLU82F, GLY106B, GLY83F, HIS164B, LEU136F, PHE105B, THR103B
• C-D: ALA104C, ALA104D, ALA113C, ALA113D, ALA153C, ALA153D, ALA176C, ALA176D, ALA177C, ALA177D, ALA179C, ALA179D, ALA181C, ALA181D, ALA182C, ALA182D, ALA203C, ALA203D, ALA56C, ALA56D, ALA60C, ALA60D, ALA63C, ALA63D, ALA8C, ALA8D, ASN200C, ASN200D, ASN204C, ASN204D, ASN31C, ASN31D, ASP101C, ASP101D, ASP149C, ASP149D, ASP197C, ASP197D, ASP208C, ASP208D, ASP64C, ASP64D, ASP99C, ASP99D, GLN111C, GLN111D, GLN114C, GLN114D, GLN115C, GLN115D, GLN180C, GLN180D, GLN67C, GLN67D, GLU11C, GLU11D, GLU174C, GLU174D, GLU202C, GLU202D, GLU209C, GLU209D, GLU47C, GLU47D, GLY106C, GLY106D, GLY110C, GLY110D, GLY148C, GLY148D, GLY154C, GLY154D, GLY30C, GLY30D, GLY49C, GLY49D, GLY51C, GLY51D, HIS183C, HIS183D, HIS201C, HIS201D, HIS65C, HIS65D, HIS98C, HIS98D, ILE178C, ILE178D, ILE205C, ILE205D, ILE211C, ILE211D, ILE50C, ILE50D, ILE61C, ILE61D, LEU185C, LEU185D, LEU187C, LEU187D, LEU29C, LEU29D, LEU62C, LEU62D, LYS157C, LYS157D, LYS52C, LYS52D, MET112C, MET112D, MET173C, MET173D, MET54C, MET54D, MET57C, MET57D, MET9C, MET9D, PHE105C, PHE105D, PHE119C, PHE119D, PHE151C, PHE151D, PHE206C, PHE206D, PHE207C, PHE207D, PHE66C, PHE66D, PRO10C, PRO10D, SER150C, SER150D, SER196C, SER196D, SER48C, SER48D, SER55C, SER55D, SER58C, SER58D, SER76D, THR103C, THR103D, THR147C, THR147D, THR184C, THR184D, TYR107C, TYR107D, TYR109C, TYR109D, TYR33C, TYR33D, TYR97C, TYR97D, VAL100C, VAL100D, VAL102C, VAL102D, VAL152C, VAL152D, VAL27D, VAL28C, VAL28D, VAL53C, VAL53D, VAL59C, VAL59D, VAL68C, VAL68D
• C-E: ALA104E, ASP101E, GLN135C, GLN138C, GLY106E, GLY83C, HIS164E, LEU136C, PHE105E, THR103E, TYR107E, TYR109E
• C-F: ALA153F, ALA203F, ALA81C, ALA85C, ALA85F, ARG217F, ASN139C, ASN155F, ASN198F, ASN200F, ASN204F, ASP137C, ASP156F, ASP197F, ASP208F, ASP88C, ASP93C, GLN130C, GLN135C, GLN138C, GLU159C, GLU167C, GLU202F, GLU209F, GLU213F, GLU82C, GLY143C, GLY154F, GLY83C, GLY87F, HIS141C, HIS201F, ILE158C, ILE205F, ILE211F, ILE212F, ILE84C, ILE91C, LEU133C, LEU136C, LEU142C, LEU144C, LEU169C, LYS162C, LYS94C, PHE151F, PHE165C, PHE206F, PHE207F, PHE210F, PRO166C, SER134C, SER196F, TRP140C, VAL168C, VAL80C, VAL86F, VAL89C, VAL90C
• E-F: ALA104E, ALA104F, ALA113E, ALA113F, ALA153E, ALA153F, ALA176E, ALA176F, ALA177E, ALA177F, ALA179E, ALA179F, ALA181E, ALA181F, ALA182E, ALA182F, ALA203E, ALA203F, ALA56E, ALA56F, ALA60E, ALA60F, ALA63E, ALA63F, ALA8E, ALA8F, ASN200E, ASN200F, ASN204E, ASN204F, ASN31E, ASN31F, ASP101E, ASP101F, ASP149E, ASP149F, ASP197E, ASP197F, ASP208E, ASP208F, ASP64E, ASP64F, ASP99E, ASP99F, GLN111E, GLN111F, GLN114E, GLN114F, GLN115E, GLN115F, GLN180E, GLN180F, GLN67E, GLN67F, GLU11E, GLU11F, GLU174E, GLU174F, GLU202E, GLU202F, GLU209E, GLU209F, GLU47E, GLU47F, GLY106E, GLY106F, GLY110E, GLY110F, GLY148E, GLY148F, GLY154E, GLY154F, GLY30E, GLY30F, GLY49E, GLY49F, GLY51E, GLY51F, HIS183E, HIS183F, HIS201E, HIS201F, HIS65E, HIS65F, HIS98E, HIS98F, ILE178E, ILE178F, ILE205E, ILE205F, ILE211E, ILE211F, ILE50E, ILE50F, ILE61E, ILE61F, LEU185E, LEU185F, LEU187E, LEU187F, LEU29E, LEU29F, LEU62E, LEU62F, LYS157E, LYS157F, LYS52E, LYS52F, MET112E, MET112F, MET173E, MET173F, MET54E, MET54F, MET57E, MET57F, MET9E, MET9F, PHE105E, PHE105F, PHE119E, PHE119F, PHE151E, PHE151F, PHE206E, PHE206F, PHE207E, PHE207F, PHE66E, PHE66F, PRO10E, PRO10F, SER150E, SER150F, SER196F, SER48E, SER48F, SER55E, SER55F, SER58E, SER58F, THR103E, THR103F, THR147E, THR147F, THR184E, THR184F, TYR107E, TYR107F, TYR109E, TYR109F, TYR33E, TYR33F, TYR97E, TYR97F, VAL100E, VAL100F, VAL102E, VAL102F, VAL152E, VAL152F, VAL27F, VAL28E, VAL28F, VAL53E, VAL53F, VAL59E, VAL59F, VAL68E, VAL68F