3KJS

crystal structure of t. cruzi dhfr-ts with 3 high affinity dhfr inhibitors: dq1 inhibitor complex

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 198
  • Norm. En. per Res.: -3.6543
• 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	-58.2768	27.0874	-202.165	-233.3544	112	12	2	8445	4	68	66
A-C	-20.1261	-86.9591	-184.679	-291.7642	114	4	1	7116	7	46	40
A-D	-93.2299	26.6971	-657.016	-723.5488	198	24	7	23718	4	36	48
B-C	-65.1571	12.2015	-644.94	-697.8955	194	24	7	23605	4	37	48
B-D	-10.0273	-30.718	-191.159	-231.9044	114	10	1	7225	5	47	43
C-D	-56.8855	4.5628	-213.1	-265.4226	123	17	0	9323	9	76	73

Interface residues

• A-B: ARG177A, ARG177B, ARG181A, ARG181B, ARG192A, ARG208A, ARG208B, ARG233A, ARG233B, ARG235A, ARG235B, ARG246A, ARG246B, ARG249A, ARG249B, ASN252A, ASN252B, ASN468A, ASN468B, ASN474A, ASN474B, ASP245A, ASP245B, ASP256A, ASP256B, GLN207A, GLN207B, GLU195A, GLU195B, GLU205A, GLU205B, GLU209A, GLU209B, GLU213A, GLU213B, GLU214A, GLU214B, GLU228A, GLU228B, GLU238A, GLU238B, GLU250A, GLU250B, GLU31A, GLU31B, GLU471A, GLU471B, GLU475A, GLU475B, GLY197A, GLY251A, GLY251B, GLY259A, GLY259B, GLY261A, GLY261B, HIS255A, HIS255B, ILE211A, ILE211B, ILE231A, ILE231B, ILE247A, ILE247B, ILE248A, ILE248B, ILE265A, ILE265B, LEU230A, LEU230B, LEU263A, LEU263B, LYS224A, LYS224B, LYS254A, LYS254B, LYS478A, LYS478B, PHE227A, PHE266B, SER196A, SER196B, SER212A, SER212B, SER264A, SER264B, SER467A, SER467B, THR179A, THR179B, THR210A, THR210B, THR258A, THR258B, THR262A, THR262B, TRP206A, TRP206B, TYR226A, TYR226B, VAL193A, VAL193B, VAL253A, VAL253B, VAL260A, VAL260B, VAL465A, VAL465B, VAL470A, VAL470B, VAL480A, VAL480B
• A-C: ALA13A, ALA161A, ALA200A, ALA200C, ALA201A, ALA201C, ALA202A, ALA202C, ARG165A, ARG165C, ARG177A, ARG177C, ARG17A, ARG181A, ARG181C, ARG192A, ARG192C, ARG271A, ARG271C, ARG275A, ARG275C, ARG278A, ARG278C, ARG32A, ARG32C, ARG452A, ARG452C, ASN276A, ASN276C, ASN379A, ASN413A, ASN413C, ASP381A, ASP381C, CYS168A, CYS168C, CYS187C, GLU133A, GLU133C, GLU14A, GLU162A, GLU195A, GLU195C, GLU199A, GLU199C, GLU236A, GLU236C, GLU31A, GLU31C, GLU415A, GLU415C, GLU455A, GLU455C, GLY15A, GLY197A, GLY197C, GLY203A, GLY203C, GLY33A, GLY33C, GLY34C, GLY414A, GLY414C, GLY450A, GLY454A, GLY454C, HIS170A, HIS170C, ILE204A, ILE204C, LEU164A, LEU164C, LEU171A, LEU171C, LEU274A, LEU274C, LEU376A, LEU451A, LEU451C, LYS377A, PHE190C, PHE191C, PHE484A, PHE484C, PRO166A, PRO166C, PRO167A, PRO167C, PRO194A, PRO194C, PRO380A, SER188C, SER196A, SER196C, SER273A, SER273C, SER412A, SER412C, SER417A, THR198A, THR198C, THR375A, THR378A, THR449A, TYR410A, TYR410C, TYR486A, TYR486C, VAL169A, VAL169C, VAL189C, VAL193A, VAL193C, VAL411A
• A-D: ALA268A, ALA268D, ALA352A, ALA352D, ALA371A, ALA371D, ALA389A, ALA389D, ALA394A, ALA394D, ALA399A, ALA399D, ALA407A, ALA407D, ALA463A, ALA463D, ARG246A, ARG246D, ARG257A, ARG257D, ARG271A, ARG271D, ARG275D, ARG329A, ARG329D, ARG383A, ARG383D, ARG384A, ARG384D, ARG423A, ARG423D, ASN252A, ASN252D, ASN379A, ASN379D, ASN391A, ASN391D, ASN413A, ASN413D, ASP256A, ASP256D, ASP367A, ASP367D, ASP381A, ASP381D, ASP382A, ASP382D, ASP426A, ASP426D, ASP462A, ASP462D, CYS403A, CYS403D, CYS418A, CYS418D, CYS425A, CYS425D, GLN269A, GLN269D, GLN346A, GLN346D, GLN368A, GLN368D, GLN408A, GLN408D, GLN422A, GLN422D, GLU250D, GLU415A, GLU415D, GLU455A, GLU455D, GLY251A, GLY251D, GLY259A, GLY259D, GLY261A, GLY261D, GLY267A, GLY267D, GLY351A, GLY351D, GLY365A, GLY365D, GLY414A, GLY461A, GLY461D, HIS255A, HIS255D, HIS349A, HIS349D, HIS458A, HIS458D, HIS464A, HIS464D, ILE247A, ILE247D, ILE265A, ILE265D, ILE372A, ILE372D, LEU243A, LEU243D, LEU263A, LEU263D, LEU376D, LEU386A, LEU386D, LEU395A, LEU395D, LEU400A, LEU400D, LEU405A, LEU405D, LEU406A, LEU406D, LEU416A, LEU416D, LEU420A, LEU420D, LEU456A, LEU456D, LEU460A, LEU460D, LYS254A, LYS254D, MET270A, MET270D, MET385A, MET385D, MET398D, MET419A, MET419D, MET427D, PHE266A, PHE266D, PHE325A, PHE325D, PHE350A, PHE350D, PHE387A, PHE387D, PHE409A, PHE409D, PRO380A, PRO380D, PRO392A, PRO392D, PRO396A, PRO396D, PRO401A, PRO401D, PRO402A, PRO402D, SER264A, SER264D, SER393A, SER393D, SER412A, SER412D, SER417A, SER417D, SER424A, SER424D, THR258A, THR258D, THR262A, THR262D, THR375A, THR375D, THR388A, THR388D, THR442A, THR442D, THR459A, THR459D, TRP347A, TRP347D, TRP390A, TRP390D, TYR410A, TYR410D, TYR421A, TYR421D, TYR466A, TYR466D, VAL253A, VAL253D, VAL260A, VAL260D, VAL366A, VAL366D, VAL411A, VAL411D, VAL457A, VAL457D, VAL465A, VAL465D
• B-C: ALA268B, ALA268C, ALA352B, ALA352C, ALA371B, ALA371C, ALA389B, ALA389C, ALA394B, ALA394C, ALA399B, ALA399C, ALA407B, ALA407C, ALA463B, ALA463C, ARG246B, ARG246C, ARG257B, ARG257C, ARG271B, ARG271C, ARG329B, ARG329C, ARG383B, ARG383C, ARG384B, ARG384C, ARG423B, ARG423C, ASN252B, ASN252C, ASN320B, ASN379B, ASN379C, ASN391B, ASN391C, ASN413B, ASN413C, ASP256B, ASP256C, ASP367B, ASP367C, ASP381B, ASP381C, ASP382B, ASP382C, ASP426B, ASP426C, ASP462B, ASP462C, CYS403B, CYS403C, CYS418B, CYS418C, CYS425B, CYS425C, GLN269B, GLN269C, GLN346B, GLN346C, GLN368B, GLN368C, GLN408B, GLN408C, GLN422B, GLN422C, GLU415B, GLU415C, GLU455B, GLU455C, GLY251B, GLY251C, GLY259B, GLY259C, GLY261B, GLY261C, GLY267B, GLY267C, GLY351B, GLY351C, GLY365B, GLY365C, GLY461B, GLY461C, HIS255B, HIS255C, HIS349B, HIS349C, HIS458B, HIS458C, HIS464B, HIS464C, ILE265B, ILE265C, ILE372B, ILE372C, LEU243B, LEU243C, LEU263B, LEU263C, LEU376C, LEU386B, LEU386C, LEU395B, LEU395C, LEU400B, LEU400C, LEU405B, LEU405C, LEU406B, LEU406C, LEU416B, LEU416C, LEU420B, LEU420C, LEU456B, LEU456C, LEU460B, LEU460C, LYS254B, LYS254C, MET270B, MET270C, MET385B, MET385C, MET398B, MET398C, MET419B, MET419C, PHE266B, PHE266C, PHE325B, PHE325C, PHE350B, PHE350C, PHE387B, PHE387C, PHE409B, PHE409C, PRO380B, PRO380C, PRO392B, PRO392C, PRO396B, PRO396C, PRO401B, PRO401C, PRO402B, PRO402C, SER264B, SER264C, SER393B, SER393C, SER412B, SER412C, SER417B, SER417C, SER424B, SER424C, THR258B, THR258C, THR262B, THR262C, THR375B, THR375C, THR388B, THR388C, THR442B, THR442C, THR459B, THR459C, TRP347B, TRP347C, TRP390B, TRP390C, TYR410B, TYR410C, TYR421B, TYR421C, TYR466B, TYR466C, VAL253B, VAL253C, VAL260B, VAL260C, VAL366B, VAL366C, VAL411B, VAL411C, VAL457B, VAL457C, VAL465B, VAL465C
• B-D: ALA161B, ALA161D, ALA200B, ALA200D, ALA201B, ALA201D, ALA202B, ALA202D, ALA483B, ARG165B, ARG165D, ARG177B, ARG177D, ARG181B, ARG181D, ARG192B, ARG192D, ARG271B, ARG271D, ARG275B, ARG275D, ARG278B, ARG278D, ARG32B, ARG32D, ARG452B, ARG452D, ASN276B, ASN276D, ASN413B, ASN413D, ASP381B, ASP381D, CYS168B, CYS168D, CYS187D, GLU133B, GLU133D, GLU14B, GLU162B, GLU162D, GLU195B, GLU195D, GLU199B, GLU199D, GLU236B, GLU236D, GLU31B, GLU31D, GLU415B, GLU415D, GLU455B, GLU455D, GLY15B, GLY197B, GLY197D, GLY203B, GLY203D, GLY33B, GLY33D, GLY34D, GLY414B, GLY414D, GLY450B, GLY454B, GLY454D, HIS170B, HIS170D, ILE204B, ILE204D, LEU164B, LEU164D, LEU171B, LEU171D, LEU274B, LEU274D, LEU451B, LEU451D, LYS377B, PHE190B, PHE190D, PHE191D, PHE484B, PRO166B, PRO166D, PRO167B, PRO167D, PRO194B, PRO194D, PRO380B, SER183D, SER188D, SER196B, SER196D, SER273B, SER273D, SER412B, SER412D, SER417B, SER417D, THR198B, THR198D, TYR410B, TYR410D, TYR486B, TYR486D, VAL169B, VAL169D, VAL189D, VAL193B, VAL193D, VAL29D, VAL411B, VAL411D
• C-D: ARG177C, ARG177D, ARG181C, ARG181D, ARG208C, ARG208D, ARG233C, ARG233D, ARG235C, ARG235D, ARG246C, ARG246D, ARG249C, ARG249D, ARG479C, ARG479D, ASN252C, ASN252D, ASN468C, ASN468D, ASN474C, ASN474D, ASP245C, ASP245D, ASP256C, ASP256D, CYS473C, GLN207C, GLN207D, GLN476C, GLN476D, GLU195C, GLU195D, GLU205C, GLU205D, GLU209C, GLU209D, GLU213C, GLU213D, GLU214C, GLU214D, GLU228C, GLU228D, GLU238C, GLU238D, GLU250C, GLU250D, GLU31C, GLU31D, GLU471C, GLU471D, GLU475C, GLU475D, GLY197C, GLY251C, GLY251D, GLY259C, GLY259D, GLY261C, GLY261D, HIS255C, HIS255D, HIS469C, ILE211C, ILE211D, ILE231C, ILE231D, ILE247C, ILE247D, ILE248C, ILE248D, ILE265C, ILE265D, LEU230C, LEU230D, LEU241C, LEU263C, LEU263D, LEU477C, LEU477D, LYS224C, LYS224D, LYS254C, LYS254D, LYS478C, LYS478D, PHE227C, PHE227D, PHE266C, PHE266D, PRO481C, PRO481D, SER196C, SER196D, SER212C, SER212D, SER264C, SER264D, SER467C, SER467D, THR179C, THR179D, THR210C, THR210D, THR258D, THR262C, THR262D, TRP206C, TRP206D, TYR226C, TYR226D, VAL193C, VAL193D, VAL253C, VAL253D, VAL260C, VAL260D, VAL465C, VAL465D, VAL470C, VAL470D, VAL480C, VAL480D