3HZG

crystal structure of mycobacterium tuberculosis thymidylate synthase x bound with fad

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 153
  • Norm. En. per Res.: -4.1923
• 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	-17.3993	22.7762	-26.3409	-20.964	36	4	0	1209	8	12	35
A-C	-128.6771	-35.8354	-476.904	-641.4165	153	18	29	18759	2	17	24
A-D	-110.2021	-77.7134	-478.951	-666.8665	192	39	19	20870	5	76	84
B-C	-116.349	-76.6037	-494.294	-687.2467	194	28	20	21633	6	74	85
B-D	-117.9236	-46.2321	-458.125	-622.2807	150	17	30	18538	3	18	25
C-D	-15.7009	10.6743	-30.2796	-35.3062	36	3	0	1435	8	16	37

Interface residues

• A-B: ARG190A, ARG190B, ARG95A, ARG95B, ARG97A, ARG97B, ASN188A, ASN188B, CYS43A, CYS43B, GLU74A, GLU74B, GLY68A, GLY68B, HIS194A, HIS194B, HIS203A, HIS203B, HIS69A, HIS69B, HIS75A, HIS75B, HIS96A, HIS96B, HIS98A, HIS98B, MET198A, MET198B, PHE70A, PHE70B, SER71A, SER71B, VAL67A, VAL67B, VAL72A, VAL72B
• A-C: ALA13A, ALA13C, ALA19A, ALA19C, ALA34A, ALA34C, ALA39A, ALA39C, ALA42A, ALA42C, ALA76A, ALA76C, ARG107A, ARG107C, ARG168C, ARG182A, ARG182C, ARG190A, ARG190C, ARG41A, ARG41C, ARG8A, ARG8C, ARG97A, ARG97C, ASN188A, ASN188C, ASN51C, ASP16A, ASP16C, ASP22A, ASP22C, CYS43A, CYS43C, GLN103A, GLN103C, GLN106A, GLN106C, GLN10A, GLN10C, GLN45A, GLN45C, GLU111A, GLU37A, GLU74A, GLU74C, GLY187A, GLY187C, GLY31A, GLY31C, GLY32A, GLY32C, GLY40A, GLY40C, HIS69A, HIS69C, HIS75A, HIS75C, HIS98A, HIS98C, ILE12A, ILE12C, ILE161A, ILE161C, ILE183A, ILE183C, ILE82A, ILE82C, LEU104A, LEU104C, LEU11A, LEU11C, LEU18A, LEU18C, LEU35A, LEU35C, LEU73A, LEU73C, LYS14A, LYS14C, LYS165A, LYS165C, PHE17A, PHE17C, PHE38A, PHE38C, PHE70A, PHE70C, PHE80A, PHE80C, PHE99A, PHE99C, PRO110A, PRO110C, PRO20A, PRO20C, PRO21A, PRO21C, PRO24A, PRO24C, SER100A, SER100C, SER102A, SER102C, SER105A, SER105C, SER46A, SER46C, SER71A, SER71C, SER77A, SER77C, SER79A, SER79C, THR15A, THR15C, THR181A, THR181C, THR186A, THR186C, THR83A, THR83C, TRP25A, TRP25C, TRP47A, TRP47C, TYR101A, TYR101C, TYR108A, TYR108C, TYR44A, TYR44C, TYR81A, TYR81C, VAL109A, VAL109C, VAL184A, VAL184C, VAL185A, VAL185C, VAL222A, VAL222C, VAL23A, VAL23C, VAL36A, VAL36C, VAL67C, VAL72A, VAL72C, VAL78A, VAL78C, VAL9A, VAL9C
• A-D: ALA126A, ALA135A, ALA135D, ALA136A, ALA136D, ALA138A, ALA138D, ALA139A, ALA139D, ALA141A, ALA141D, ALA148A, ALA148D, ALA152A, ALA152D, ALA167A, ALA167D, ALA170A, ALA170D, ALA171A, ALA171D, ALA173A, ALA173D, ALA178A, ALA178D, ALA204A, ALA204D, ALA236A, ALA236D, ARG107A, ARG107D, ARG129A, ARG129D, ARG168A, ARG168D, ARG172A, ARG172D, ARG199A, ARG199D, ARG209A, ARG209D, ARG87A, ARG87D, ARG95A, ARG95D, ARG97A, ARG97D, ASN177A, ASN177D, ASP124A, ASP124D, ASP125A, ASP125D, ASP127A, ASP127D, ASP156D, ASP205A, ASP205D, ASP237A, ASP237D, CYS89A, CYS89D, GLN103A, GLN103D, GLN106A, GLN106D, GLN157A, GLN157D, GLN166A, GLN166D, GLN169A, GLN169D, GLU111A, GLU111D, GLU123A, GLU123D, GLU134A, GLU134D, GLU145A, GLU145D, GLU151A, GLU151D, GLU202A, GLU202D, GLU207A, GLU207D, GLU92A, GLU92D, GLY121A, GLY121D, HIS130A, HIS130D, HIS203A, HIS203D, HIS91A, HIS91D, HIS96A, HIS96D, HIS98A, HIS98D, ILE131A, ILE131D, ILE183A, ILE183D, ILE208A, ILE208D, ILE94A, ILE94D, LEU104A, LEU104D, LEU128A, LEU128D, LEU132A, LEU132D, LEU146A, LEU146D, LEU147A, LEU147D, LEU150A, LEU150D, LEU162A, LEU162D, LEU175A, LEU175D, LEU235A, LEU235D, LEU93A, LEU93D, LYS149A, LYS149D, LYS153A, LYS153D, LYS165A, LYS165D, MET122A, MET122D, PHE154A, PHE154D, PHE99A, PHE99D, PRO119A, PRO119D, PRO120A, PRO120D, PRO176A, PRO176D, SER100A, SER100D, SER102A, SER102D, SER105A, SER105D, SER144D, SER201A, SER201D, SER86A, SER86D, SER88A, SER88D, THR133A, THR133D, THR142A, THR142D, THR179A, THR179D, THR181A, THR181D, THR186A, THR186D, THR239A, THR239D, THR90A, THR90D, TYR101A, TYR101D, TYR108A, TYR108D, TYR143A, TYR143D, VAL116A, VAL116D, VAL117A, VAL117D, VAL118A, VAL118D, VAL174A, VAL174D, VAL184A, VAL184D, VAL185D, VAL206A, VAL206D
• B-C: ALA126B, ALA126C, ALA135B, ALA135C, ALA136B, ALA136C, ALA138B, ALA138C, ALA139B, ALA139C, ALA141B, ALA141C, ALA148B, ALA148C, ALA152B, ALA152C, ALA167B, ALA167C, ALA170B, ALA170C, ALA171B, ALA171C, ALA173B, ALA173C, ALA178B, ALA178C, ALA204B, ALA204C, ALA236B, ALA236C, ARG107B, ARG107C, ARG129B, ARG129C, ARG168B, ARG168C, ARG172B, ARG172C, ARG199B, ARG199C, ARG209B, ARG209C, ARG87B, ARG87C, ARG95B, ARG95C, ARG97B, ARG97C, ASN177B, ASN177C, ASP124B, ASP124C, ASP125B, ASP125C, ASP127B, ASP127C, ASP137C, ASP156B, ASP156C, ASP205B, ASP205C, ASP237B, ASP237C, CYS89B, CYS89C, GLN103B, GLN103C, GLN106B, GLN106C, GLN157B, GLN157C, GLN166B, GLN166C, GLN169B, GLN169C, GLU111B, GLU111C, GLU123B, GLU123C, GLU134B, GLU134C, GLU145B, GLU145C, GLU151B, GLU151C, GLU202B, GLU202C, GLU207B, GLU207C, GLU92B, GLU92C, GLY121B, GLY121C, HIS130B, HIS130C, HIS203B, HIS203C, HIS91B, HIS91C, HIS96B, HIS96C, HIS98B, HIS98C, ILE131B, ILE131C, ILE183B, ILE183C, ILE208B, ILE208C, ILE94B, ILE94C, LEU104B, LEU104C, LEU128B, LEU128C, LEU132B, LEU132C, LEU146B, LEU146C, LEU147B, LEU147C, LEU150B, LEU150C, LEU162B, LEU162C, LEU175B, LEU175C, LEU235B, LEU235C, LEU93B, LEU93C, LYS149B, LYS149C, LYS153B, LYS153C, LYS165B, LYS165C, MET122B, MET122C, PHE154B, PHE154C, PHE99B, PHE99C, PRO119B, PRO119C, PRO120B, PRO120C, PRO158B, PRO176B, PRO176C, SER100B, SER100C, SER102B, SER102C, SER105B, SER105C, SER201B, SER201C, SER86B, SER86C, SER88B, SER88C, THR133B, THR133C, THR142B, THR142C, THR179B, THR179C, THR181B, THR181C, THR186B, THR186C, THR239B, THR239C, THR90B, THR90C, TYR101B, TYR101C, TYR108B, TYR108C, TYR143B, TYR143C, VAL116B, VAL116C, VAL117B, VAL117C, VAL118B, VAL118C, VAL174B, VAL174C, VAL184B, VAL184C, VAL206B, VAL206C
• B-D: ALA13B, ALA13D, ALA19B, ALA19D, ALA34B, ALA34D, ALA39B, ALA39D, ALA42B, ALA42D, ALA76B, ALA76D, ARG107B, ARG107D, ARG168B, ARG168D, ARG182B, ARG182D, ARG190B, ARG190D, ARG41B, ARG41D, ARG8B, ARG8D, ARG97B, ARG97D, ASN188B, ASN188D, ASP16B, ASP16D, ASP22B, ASP22D, CYS43B, CYS43D, GLN103B, GLN103D, GLN106B, GLN106D, GLN10B, GLN10D, GLN45B, GLN45D, GLU111B, GLU111D, GLU37B, GLU37D, GLU74B, GLU74D, GLY187B, GLY187D, GLY31B, GLY31D, GLY32B, GLY32D, GLY40B, GLY40D, HIS69B, HIS69D, HIS75B, HIS75D, HIS98B, HIS98D, ILE12B, ILE12D, ILE183B, ILE183D, ILE82B, ILE82D, LEU104B, LEU104D, LEU11B, LEU11D, LEU18B, LEU18D, LEU35B, LEU35D, LEU73B, LEU73D, LYS14B, LYS14D, LYS165B, PHE17B, PHE17D, PHE38B, PHE38D, PHE70B, PHE70D, PHE80B, PHE80D, PHE99B, PHE99D, PRO110B, PRO110D, PRO20B, PRO20D, PRO21B, PRO21D, PRO24B, PRO24D, SER100B, SER100D, SER102B, SER102D, SER105B, SER105D, SER46B, SER46D, SER71B, SER71D, SER77B, SER77D, SER79B, SER79D, THR15B, THR15D, THR181B, THR181D, THR186B, THR186D, THR83B, THR83D, TRP25B, TRP25D, TRP47B, TRP47D, TYR101B, TYR101D, TYR108B, TYR108D, TYR44B, TYR44D, TYR81B, TYR81D, VAL109B, VAL109D, VAL184B, VAL184D, VAL185B, VAL185D, VAL222B, VAL222D, VAL23B, VAL23D, VAL36B, VAL36D, VAL67D, VAL72B, VAL72D, VAL78B, VAL78D
• C-D: ARG190C, ARG190D, ARG95C, ARG95D, ARG97C, ARG97D, ASN188C, ASN188D, CYS43C, CYS43D, GLU74C, GLU74D, GLY68C, GLY68D, HIS194C, HIS194D, HIS203C, HIS203D, HIS69C, HIS69D, HIS75C, HIS75D, HIS96C, HIS96D, HIS98C, HIS98D, MET198C, MET198D, PHE70C, PHE70D, SER71C, SER71D, VAL67C, VAL67D, VAL72C, VAL72D