4A57

crystal structure of toxoplasma gondii nucleoside triphosphate diphosphohydrolase 3 (ntpdase3)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 33
  • Norm. En. per Res.: -4.426
• 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	-32.1648	-10.5561	-282.646	-325.367	114	8	5	11737	0	21	25
A-C	-20.4585	-53.899	-71.699	-146.0565	33	2	0	2484	4	15	4
A-D	-111.4411	-87.1255	-623.484	-822.0506	203	21	16	24852	12	68	92
B-C	-101.4741	-64.913	-604.469	-770.8561	198	20	15	23966	10	65	88
B-D	-10.6533	-21.3727	-64.5615	-96.5874	38	3	0	2940	2	14	7
C-D	-31.2194	-8.197	-285.148	-324.5644	113	4	5	11659	0	23	27

Interface residues

• A-B: ALA301A, ALA455A, ALA455B, ALA462A, ALA462B, ALA466A, ALA466B, ALA467A, ALA481A, ARG207B, ARG229A, ARG300A, ARG300B, ARG306A, ARG306B, ARG414B, ARG479A, ARG479B, ASN224A, ASN224B, ASN399B, ASN400B, ASN409A, ASN409B, ASN463A, ASN463B, ASP475A, ASP475B, GLN412A, GLN412B, GLN476A, GLN476B, GLU307B, GLU402A, GLU402B, GLU410A, GLU410B, GLU415A, GLU415B, GLU465A, GLU465B, GLU472A, GLU472B, GLY470A, GLY470B, HIS195B, ILE403A, ILE403B, ILE464A, ILE464B, LEU289A, LEU295A, LEU295B, LEU458A, LEU458B, LEU460A, LYS406A, LYS406B, LYS457A, LYS457B, MET411A, MET411B, PHE226A, PHE226B, PHE405A, PHE405B, PHE471A, PHE471B, PHE480A, PHE480B, PRO225A, PRO225B, PRO296A, PRO296B, PRO401A, PRO401B, PRO456A, PRO456B, PRO459A, PRO459B, PRO461A, PRO461B, SER297A, SER297B, SER298A, SER298B, SER404A, SER404B, SER468A, SER468B, SER469A, SER469B, SER473A, SER473B, SER482A, THR232A, THR232B, THR293A, THR408A, THR408B, TYR263A, TYR263B, TYR395B, VAL294A, VAL294B, VAL299A, VAL299B, VAL320A, VAL398B, VAL407A, VAL407B, VAL454A, VAL474A, VAL477A
• A-C: ARG53A, ARG53C, ARG58A, ARG58C, ASN54A, ASN54C, ASN90A, ASN90C, ASP261A, ASP261C, CYS59A, CYS59C, CYS88A, CYS88C, GLN50A, GLN50C, GLU262A, GLU262C, GLU56A, GLU56C, GLY264A, GLY264C, ILE260A, LYS91A, LYS91C, PRO89A, PRO89C, THR57A, THR57C, TYR263A, TYR263C, VAL265A, VAL265C
• A-D: ALA135A, ALA135D, ALA178A, ALA178D, ALA201A, ALA201D, ALA36A, ALA619A, ALA619D, ALA622A, ALA622D, ARG136A, ARG136D, ARG207A, ARG207D, ARG229A, ARG308A, ARG308D, ARG41A, ARG41D, ARG53A, ARG53D, ARG58A, ARG58D, ARG617A, ARG617D, ARG86A, ARG86D, ARG93A, ARG93D, ASN211A, ASN211D, ASN212A, ASN212D, ASN224A, ASN224D, ASN43A, ASN43D, ASN54A, ASN54D, ASN618A, ASN618D, ASN627A, ASN627D, ASN90A, ASN90D, ASP134A, ASP134D, ASP200A, ASP200D, ASP35D, ASP37A, ASP37D, ASP61A, ASP61D, CYS59A, CYS59D, CYS88A, CYS88D, GLN140A, GLN140D, GLN144A, GLN172A, GLN172D, GLN175A, GLN175D, GLN50A, GLN50D, GLU39A, GLU39D, GLU56A, GLU56D, GLU613A, GLU613D, GLU614A, GLU614D, GLU621A, GLU621D, GLU629A, GLU629D, GLY180A, GLY180D, GLY45A, GLY45D, GLY616A, GLY616D, GLY623A, GLY623D, GLY92A, GLY92D, HIS146A, HIS146D, HIS208A, HIS208D, HIS48A, HIS48D, HIS60A, HIS60D, HIS626A, HIS626D, ILE42A, ILE42D, LEU137A, LEU137D, LEU138A, LEU138D, LEU179A, LEU179D, LEU202A, LEU202D, LEU205A, LEU205D, LEU206A, LEU206D, LEU209A, LEU209D, LEU49A, LEU49D, LEU52A, LEU52D, LEU55A, LEU55D, LEU628A, LEU628D, LEU63A, LEU63D, LYS171A, LYS171D, LYS173A, LYS173D, LYS177A, LYS177D, LYS220A, LYS220D, LYS40A, LYS40D, LYS46A, LYS46D, LYS47A, LYS47D, LYS91A, LYS91D, MET145A, MET145D, PHE139A, PHE139D, PHE203A, PHE203D, PHE226A, PHE226D, PRO143A, PRO143D, PRO225A, PRO225D, PRO89A, PRO89D, SER625A, SER625D, SER62A, SER62D, SER87A, SER87D, SER94A, SER94D, THR223A, THR223D, THR228A, THR228D, THR38A, THR38D, THR51A, THR51D, THR57A, THR57D, THR612A, THR612D, THR85A, THR85D, TRP119A, TRP119D, TRP197A, TRP197D, TRP227A, TRP615A, TRP615D, TYR141A, TYR141D, TYR198A, TYR198D, TYR620A, TYR620D, TYR624A, TYR624D, VAL142A, VAL142D, VAL174A, VAL174D, VAL176A, VAL176D, VAL204A, VAL204D, VAL44A, VAL44D
• B-C: ALA135B, ALA135C, ALA178B, ALA178C, ALA201B, ALA201C, ALA619B, ALA619C, ALA622B, ALA622C, ARG136B, ARG136C, ARG207B, ARG207C, ARG229C, ARG308B, ARG308C, ARG41B, ARG41C, ARG53B, ARG53C, ARG58B, ARG58C, ARG617B, ARG617C, ARG86B, ARG86C, ARG93B, ARG93C, ASN211B, ASN211C, ASN212B, ASN212C, ASN224B, ASN224C, ASN43B, ASN43C, ASN54B, ASN54C, ASN618B, ASN618C, ASN627B, ASN627C, ASN90B, ASN90C, ASP134B, ASP134C, ASP200B, ASP200C, ASP37B, ASP61B, ASP61C, CYS59B, CYS59C, CYS88B, CYS88C, GLN140B, GLN140C, GLN144B, GLN144C, GLN172B, GLN172C, GLN175B, GLN175C, GLN50B, GLN50C, GLU39B, GLU39C, GLU56B, GLU56C, GLU613B, GLU613C, GLU614B, GLU614C, GLU621B, GLU621C, GLU629B, GLU629C, GLY180B, GLY180C, GLY45B, GLY45C, GLY616B, GLY616C, GLY623B, GLY623C, GLY92B, GLY92C, HIS146B, HIS146C, HIS208B, HIS208C, HIS48B, HIS48C, HIS60B, HIS60C, HIS626B, HIS626C, ILE42B, ILE42C, LEU137B, LEU137C, LEU138B, LEU138C, LEU179B, LEU179C, LEU202B, LEU202C, LEU205B, LEU205C, LEU206B, LEU206C, LEU209B, LEU209C, LEU49B, LEU49C, LEU52B, LEU52C, LEU55B, LEU55C, LEU628B, LEU628C, LEU63B, LEU63C, LYS171B, LYS171C, LYS173B, LYS177B, LYS177C, LYS220B, LYS220C, LYS40B, LYS40C, LYS46B, LYS46C, LYS47B, LYS47C, LYS91B, LYS91C, MET145B, MET145C, PHE139B, PHE139C, PHE203B, PHE203C, PHE226B, PHE226C, PRO143B, PRO143C, PRO225B, PRO225C, PRO89B, PRO89C, SER625B, SER625C, SER62B, SER62C, SER87B, SER87C, SER94B, SER94C, THR223B, THR223C, THR228B, THR228C, THR38B, THR51B, THR51C, THR57B, THR57C, THR612B, THR612C, THR85B, THR85C, TRP119B, TRP119C, TRP197B, TRP197C, TRP615B, TRP615C, TYR141B, TYR141C, TYR198B, TYR198C, TYR620B, TYR620C, TYR624B, TYR624C, VAL142B, VAL142C, VAL174B, VAL174C, VAL176B, VAL176C, VAL204B, VAL204C, VAL44B, VAL44C
• B-D: ARG53B, ARG53D, ARG58B, ARG58D, ARG86D, ASN54B, ASN54D, ASN90B, ASN90D, ASP261B, ASP261D, CYS59B, CYS59D, CYS88B, CYS88D, GLN267B, GLN267D, GLN50B, GLN50D, GLU262B, GLU262D, GLU56B, GLU56D, GLY264B, GLY264D, ILE260D, LYS266B, LYS266D, LYS91B, LYS91D, PRO89B, PRO89D, THR57B, THR57D, TYR263B, TYR263D, VAL265B, VAL265D
• C-D: ALA301C, ALA455C, ALA455D, ALA462C, ALA462D, ALA466C, ALA466D, ALA467C, ALA481C, ARG207D, ARG300C, ARG300D, ARG306C, ARG306D, ARG414D, ARG479C, ARG479D, ASN224C, ASN224D, ASN399D, ASN400D, ASN409C, ASN409D, ASN463C, ASN463D, ASP475C, ASP475D, GLN412C, GLN412D, GLN476C, GLN476D, GLU262D, GLU307C, GLU307D, GLU402C, GLU402D, GLU410C, GLU410D, GLU415C, GLU415D, GLU465C, GLU465D, GLU472C, GLU472D, GLY470C, GLY470D, HIS626D, ILE403C, ILE403D, ILE464C, ILE464D, LEU289C, LEU295C, LEU295D, LEU458C, LEU458D, LEU460C, LYS406C, LYS406D, LYS457C, LYS457D, MET411C, MET411D, PHE226C, PHE226D, PHE405C, PHE405D, PHE471C, PHE471D, PHE480C, PHE480D, PRO225C, PRO225D, PRO296C, PRO296D, PRO401C, PRO401D, PRO456C, PRO456D, PRO459C, PRO459D, PRO461C, PRO461D, SER297C, SER297D, SER298C, SER298D, SER404C, SER404D, SER468C, SER468D, SER469C, SER469D, SER473C, SER473D, SER482C, THR232C, THR232D, THR293C, THR408C, THR408D, TYR263C, TYR263D, TYR395D, VAL294C, VAL294D, VAL299C, VAL299D, VAL320C, VAL398D, VAL407C, VAL407D, VAL477C