3N3Y

crystal structure of thymidylate synthase x (thyx) from helicobacter pylori with fad and dump at 2.31a resolution

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 164
  • Norm. En. per Res.: -3.8767
• 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	-69.7257	-70.7651	-495.286	-635.7768	164	17	21	20319	5	52	56
A-C	-17.1035	12.2414	-69.3161	-74.1782	53	4	0	2939	8	10	31
A-D	-66.2119	0.224	-379.139	-445.127	119	18	3	13767	0	28	35
B-C	-64.5933	-8.9342	-379.167	-452.6945	121	15	3	14115	0	27	35
B-D	-18.0136	19.4311	-71.4516	-70.0341	53	4	0	2964	8	10	30
C-D	-76.6651	-74.2215	-491.676	-642.5626	168	23	21	20469	5	52	57

Interface residues

• A-B: ALA123A, ALA123B, ALA128A, ALA128B, ALA146A, ALA146B, ALA149A, ALA149B, ALA159A, ALA159B, ALA179A, ALA179B, ALA68A, ALA68B, ALA78A, ALA78B, ARG133A, ARG133B, ARG174A, ARG174B, ARG66A, ARG66B, ARG74A, ARG74B, ARG76A, ARG76B, ARG86A, ARG86B, ASN118A, ASN118B, ASN122A, ASN122B, ASN131A, ASN131B, ASN140A, ASN140B, ASN143A, ASN143B, ASN177A, ASN177B, ASP117A, ASP117B, ASP144A, ASP144B, GLN184A, GLN184B, GLN70A, GLN70B, GLU119A, GLU119B, GLU130A, GLU130B, GLU138A, GLU138B, GLU152A, GLU152B, GLU182A, GLU182B, GLU71A, GLU71B, GLY67A, GLY67B, HIS139A, HIS139B, HIS75A, HIS75B, ILE141A, ILE141B, ILE77A, ILE77B, LEU113A, LEU113B, LEU127A, LEU127B, LEU129A, LEU129B, LEU132A, LEU132B, LEU135A, LEU135B, LEU136A, LEU136B, LEU145A, LEU145B, LEU158A, LEU158B, LEU173A, LEU180A, LEU180B, LEU64A, LEU64B, LEU69A, LEU69B, LEU72A, LEU72B, LEU80A, LEU80B, LEU89B, LYS120A, LYS120B, LYS142A, LYS142B, LYS147A, LYS147B, LYS178A, LYS178B, LYS181A, LYS181B, LYS83A, LYS83B, MET124A, MET124B, MET150A, MET150B, MET183A, MET183B, PHE115A, PHE115B, PRO151A, PRO151B, SER125A, SER125B, SER153A, SER153B, SER161A, SER161B, SER176A, SER176B, SER65A, SER65B, SER73A, SER73B, SER79A, SER79B, SER81A, SER81B, SER84A, SER84B, SER85A, SER85B, THR156A, THR156B, TYR148A, TYR148B, TYR154A, TYR154B, TYR160A, TYR160B, TYR56A, TYR56B, TYR87A, TYR87B, VAL114A, VAL114B, VAL116A, VAL116B, VAL121A, VAL121B, VAL126A, VAL126B, VAL134A, VAL134B, VAL82A, VAL82B
• A-C: ALA179A, ALA179C, ARG165A, ARG165C, ARG174A, ARG174C, ARG47A, ARG47C, ARG74A, ARG74C, ARG76A, ARG76C, ASN163A, ASN163C, ASN169A, ASN169C, ASN177A, ASN177C, CYS21A, CYS21C, GLN168A, GLU53A, GLU53C, HIS208A, HIS208C, HIS48A, HIS48C, HIS54A, HIS54C, HIS75A, HIS75C, ILE45A, ILE45C, ILE77A, ILE77C, LEU170A, LEU170C, LEU173A, LEU173C, LYS178A, LYS178C, PHE46A, PHE46C, SER176A, SER176C, SER49A, SER49C, SER50A, SER50C, THR172A, THR172C, THR51A, THR51C
• A-D: ALA14A, ALA14D, ALA159A, ALA159D, ALA164A, ALA164D, ALA17A, ALA17D, ALA78A, ALA78D, ARG165A, ARG165D, ARG19A, ARG19D, ARG47A, ARG47D, ARG76A, ARG76D, ARG86A, ARG86D, ARG90D, ASN163A, ASN163D, ASN58A, ASN58D, ASP12A, ASP12D, CYS21A, CYS21D, CYS5A, CYS5D, GLN16A, GLN16D, GLN23A, GLN23D, GLU53A, GLU53D, GLU60A, GLU60D, GLU91A, GLU91D, HIS157A, HIS157D, HIS48A, HIS48D, HIS54A, HIS54D, HIS7A, HIS7D, ILE13A, ILE13D, ILE162A, ILE162D, ILE18A, ILE18D, ILE61A, ILE61D, ILE77A, ILE77D, LEU158A, LEU158D, LEU52A, LEU52D, LEU55A, LEU55D, LEU80A, LEU80D, LYS62A, LYS62D, LYS6A, LYS6D, LYS83A, LYS83D, PHE25A, PHE25D, PHE59A, PHE59D, PRO10A, PRO10D, SER15A, SER15D, SER161A, SER161D, SER24A, SER24D, SER50A, SER50D, SER79A, SER79D, SER81A, SER81D, SER84A, SER84D, SER85A, SER85D, THR156A, THR156D, THR20A, THR20D, THR51A, THR51D, THR88A, THR88D, THR9A, THR9D, TRP22A, TRP22D, TYR160A, TYR160D, TYR56A, TYR56D, TYR57A, TYR57D, TYR87A, TYR87D, TYR8A, TYR8D, VAL82A, VAL82D
• B-C: ALA14B, ALA14C, ALA159B, ALA159C, ALA164B, ALA164C, ALA17B, ALA17C, ALA78B, ALA78C, ARG165B, ARG165C, ARG19B, ARG19C, ARG47B, ARG47C, ARG76B, ARG76C, ARG86B, ARG86C, ARG90C, ASN163B, ASN163C, ASN58B, ASN58C, ASP12B, ASP12C, CYS21B, CYS21C, CYS5B, CYS5C, GLN16B, GLN16C, GLN23B, GLN23C, GLU53B, GLU53C, GLU60B, GLU60C, GLU91B, GLU91C, HIS157B, HIS157C, HIS48B, HIS48C, HIS54B, HIS54C, HIS7B, HIS7C, ILE13B, ILE13C, ILE162B, ILE162C, ILE18B, ILE18C, ILE61B, ILE61C, ILE77B, ILE77C, LEU158B, LEU158C, LEU52B, LEU52C, LEU55B, LEU55C, LEU80B, LEU80C, LEU89C, LYS62B, LYS62C, LYS6B, LYS6C, LYS83B, LYS83C, PHE25B, PHE25C, PHE59B, PHE59C, PRO10B, PRO10C, SER15B, SER15C, SER161B, SER161C, SER24B, SER24C, SER50B, SER50C, SER79B, SER79C, SER81B, SER81C, SER84B, SER84C, SER85B, SER85C, THR156B, THR156C, THR20B, THR20C, THR51B, THR51C, THR88B, THR88C, THR9B, THR9C, TRP22B, TRP22C, TYR160B, TYR160C, TYR56B, TYR56C, TYR57B, TYR57C, TYR87B, TYR87C, TYR8B, TYR8C, VAL42C, VAL82B, VAL82C
• B-D: ALA179B, ALA179D, ARG165B, ARG165D, ARG174B, ARG174D, ARG47B, ARG47D, ARG74B, ARG74D, ARG76B, ARG76D, ASN163B, ASN163D, ASN169B, ASN169D, ASN177B, ASN177D, CYS21D, GLN168B, GLN168D, GLU53B, GLU53D, HIS208B, HIS48B, HIS48D, HIS54B, HIS54D, HIS75B, HIS75D, ILE45B, ILE45D, ILE77B, ILE77D, LEU170B, LEU170D, LEU173B, LEU173D, LYS178B, LYS178D, PHE46B, PHE46D, SER166D, SER176B, SER176D, SER49B, SER49D, SER50B, SER50D, THR172B, THR172D, THR51B, THR51D
• C-D: ALA123C, ALA123D, ALA128C, ALA128D, ALA146C, ALA146D, ALA149C, ALA149D, ALA159C, ALA159D, ALA179C, ALA179D, ALA68C, ALA68D, ALA78C, ALA78D, ARG133C, ARG133D, ARG174C, ARG174D, ARG66C, ARG66D, ARG74C, ARG74D, ARG76C, ARG76D, ARG86C, ARG86D, ASN118C, ASN118D, ASN122C, ASN122D, ASN131C, ASN131D, ASN140C, ASN140D, ASN143C, ASN143D, ASN177C, ASN177D, ASP117C, ASP117D, ASP144C, ASP144D, ASP185C, ASP185D, GLN184C, GLN184D, GLN70C, GLN70D, GLU119C, GLU119D, GLU130C, GLU130D, GLU138C, GLU138D, GLU152C, GLU152D, GLU182C, GLU182D, GLU71C, GLU71D, GLY67C, GLY67D, HIS139C, HIS139D, HIS75C, HIS75D, ILE141C, ILE141D, ILE77C, ILE77D, LEU113C, LEU113D, LEU127C, LEU127D, LEU129C, LEU129D, LEU132C, LEU132D, LEU135C, LEU135D, LEU136C, LEU136D, LEU145C, LEU145D, LEU158C, LEU158D, LEU180C, LEU180D, LEU64C, LEU64D, LEU69C, LEU69D, LEU72C, LEU72D, LEU80C, LEU80D, LEU89C, LEU89D, LYS120C, LYS120D, LYS142C, LYS142D, LYS147C, LYS147D, LYS178C, LYS178D, LYS181C, LYS181D, LYS83C, LYS83D, MET124C, MET124D, MET150C, MET150D, MET183C, MET183D, MET1C, MET1D, PHE115C, PHE115D, PRO151C, PRO151D, SER125C, SER125D, SER153C, SER153D, SER161C, SER161D, SER176C, SER176D, SER65C, SER65D, SER73C, SER73D, SER79C, SER79D, SER81C, SER81D, SER84C, SER84D, SER85C, SER85D, THR156C, THR156D, TYR148C, TYR148D, TYR154C, TYR154D, TYR160C, TYR160D, TYR56C, TYR56D, TYR87C, TYR87D, VAL114C, VAL114D, VAL116C, VAL116D, VAL121C, VAL121D, VAL126C, VAL126D, VAL134C, VAL134D, VAL82C, VAL82D