3IRO

trypanosoma cruzi dihydrofolate reductase-thymidylate synthase complexed with nadph and q-8 antifolate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 191
  • Norm. En. per Res.: -3.3936
• 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	-73.2301	28.3607	-573.437	-618.3063	185	43	8	22151	2	36	44
A-C	-36.8846	68.5393	-197.993	-166.3382	123	15	2	9407	3	81	82
A-D	-14.3994	-78.736	-118.985	-212.1204	90	2	1	5056	6	40	31
B-C	-25.5218	-89.2483	-125.854	-240.6241	88	5	1	5367	6	39	32
B-D	-58.154	74.1255	-192.469	-176.4975	121	27	2	9568	1	82	86
C-D	-87.8567	14.5237	-574.848	-648.181	191	22	6	21864	4	38	45

Interface residues

• A-B: ALA268A, ALA268B, ALA352A, ALA352B, ALA389A, ALA389B, ALA394A, ALA394B, ALA399A, ALA399B, ALA407A, ALA407B, ALA463A, ALA463B, ARG246A, ARG246B, ARG257A, ARG257B, ARG271A, ARG271B, ARG275B, ARG329A, ARG329B, ARG383A, ARG383B, ARG384A, ARG384B, ARG423A, ARG423B, ASN252A, ASN252B, ASN320A, ASN320B, ASN379A, ASN379B, ASN391A, ASN391B, ASN413A, ASN413B, ASP256A, ASP256B, ASP367A, ASP367B, ASP381A, ASP381B, ASP382A, ASP382B, ASP426A, ASP426B, ASP462A, ASP462B, CYS403A, CYS403B, CYS418A, CYS418B, CYS425A, CYS425B, GLN269A, GLN269B, GLN346A, GLN346B, GLN368A, GLN368B, GLN408A, GLN408B, GLN422A, GLN422B, GLU250A, GLU415A, GLU415B, GLU455A, GLU455B, GLY251A, GLY251B, GLY261A, GLY261B, GLY267A, GLY267B, GLY351A, GLY351B, GLY365A, GLY365B, GLY414A, GLY461A, GLY461B, HIS255A, HIS255B, HIS349A, HIS349B, HIS458A, HIS458B, HIS464A, HIS464B, ILE265A, ILE265B, ILE372A, ILE372B, LEU243A, LEU243B, LEU263A, LEU263B, LEU386A, LEU386B, LEU395A, LEU395B, LEU400A, LEU400B, LEU405A, LEU405B, LEU406A, LEU406B, LEU416B, LEU420A, LEU420B, LEU456A, LEU456B, LEU460A, LEU460B, LYS254A, LYS254B, MET270A, MET270B, MET385A, MET385B, MET419A, MET419B, PHE266A, PHE266B, PHE325A, PHE325B, PHE350A, PHE350B, PHE387A, PHE387B, PHE409A, PHE409B, PRO380A, PRO380B, PRO392A, PRO392B, PRO396A, PRO396B, PRO401A, PRO401B, PRO402A, PRO402B, SER264A, SER264B, SER393A, SER393B, SER412A, SER412B, SER417A, SER417B, SER424A, SER424B, THR262A, THR262B, THR388A, THR388B, THR442B, THR459A, THR459B, TRP347A, TRP347B, TRP390A, TRP390B, TYR410A, TYR410B, TYR421A, TYR421B, TYR466A, TYR466B, VAL253A, VAL253B, VAL260A, VAL260B, VAL366A, VAL366B, VAL411A, VAL411B, VAL457A, VAL457B, VAL465A, VAL465B
• A-C: ARG177A, ARG177C, ARG181A, ARG181C, ARG208A, ARG208C, ARG233A, ARG233C, ARG235A, ARG235C, ARG246A, ARG246C, ARG249A, ARG249C, ARG257A, ARG257C, ASN252A, ASN252C, ASN468A, ASN468C, ASN474A, ASN474C, ASP245A, ASP245C, ASP256A, ASP256C, GLN207A, GLN207C, GLU195A, GLU195C, GLU205A, GLU205C, GLU209A, GLU209C, GLU213A, GLU213C, GLU214A, GLU214C, GLU228A, GLU228C, GLU238A, GLU238C, GLU250A, GLU250C, GLU31A, GLU31C, GLU471A, GLU471C, GLU475A, GLU475C, GLY197C, GLY251A, GLY251C, GLY259A, GLY259C, GLY261A, GLY261C, HIS255A, HIS255C, HIS32A, HIS469A, HIS469C, ILE211A, ILE211C, ILE231A, ILE231C, ILE247A, ILE247C, ILE248A, ILE248C, ILE265A, ILE265C, LEU215A, LEU215C, LEU230A, LEU230C, LEU263A, LEU263C, LYS224A, LYS224C, LYS254A, LYS254C, LYS478A, LYS478C, MET517A, PHE227A, PHE227C, PRO194A, PRO472A, PRO472C, PRO481A, PRO481C, SER196A, SER196C, SER212A, SER212C, SER264A, SER264C, SER467A, SER467C, THR179A, THR179C, THR210A, THR210C, THR258A, THR258C, THR262A, THR262C, TRP206A, TRP206C, TYR225A, TYR225C, TYR226A, TYR226C, VAL253A, VAL253C, VAL260A, VAL260C, VAL465A, VAL470A, VAL470C, VAL480A, VAL480C
• A-D: ALA200A, ALA200D, ALA201A, ALA201D, ALA202A, ALA202D, ARG165A, ARG165D, ARG177A, ARG177D, ARG192A, ARG192D, ARG271A, ARG271D, ARG275A, ARG275D, ARG278A, ARG278D, ARG452A, ARG452D, ASN276A, ASN276D, ASN413A, ASN413D, ASP381A, ASP381D, GLN173A, GLU195A, GLU195D, GLU199A, GLU199D, GLU236A, GLU236D, GLU415A, GLU415D, GLU455A, GLU455D, GLY197A, GLY197D, GLY203A, GLY203D, GLY33A, GLY33D, GLY414A, GLY414D, GLY454A, GLY454D, HIS170A, HIS170D, HIS32A, HIS32D, ILE204A, ILE204D, LEU171A, LEU171D, LEU172A, LEU172D, LEU274D, LEU451A, PHE190A, PHE190D, PHE191A, PHE191D, PRO166A, PRO166D, PRO167A, PRO167D, PRO194A, PRO194D, PRO380A, PRO380D, SER196A, SER196D, SER273A, SER273D, SER412A, SER412D, SER417A, SER417D, THR198A, THR198D, TYR410A, TYR410D, TYR486A, TYR486D, VAL169A, VAL169D, VAL193A, VAL193D, VAL411A
• B-C: ALA200B, ALA200C, ALA201B, ALA201C, ALA202B, ALA202C, ARG165B, ARG165C, ARG177B, ARG177C, ARG192B, ARG192C, ARG271B, ARG271C, ARG275B, ARG275C, ARG278B, ARG278C, ARG452B, ARG452C, ASN276B, ASN276C, ASN413B, ASN413C, GLN173C, GLU195B, GLU195C, GLU199B, GLU199C, GLU236B, GLU236C, GLU415B, GLU415C, GLU455B, GLU455C, GLY197B, GLY197C, GLY203B, GLY203C, GLY33B, GLY33C, GLY414B, GLY414C, GLY454B, GLY454C, HIS170B, HIS170C, HIS32B, HIS32C, ILE204B, ILE204C, LEU171B, LEU171C, LEU172B, LEU172C, LEU416B, LEU451C, PHE190B, PHE190C, PHE191B, PHE191C, PRO166B, PRO166C, PRO167B, PRO167C, PRO194B, PRO194C, PRO232C, PRO380B, PRO453B, SER196B, SER196C, SER273B, SER273C, SER412B, SER412C, SER417B, SER417C, THR198B, THR198C, TYR410B, TYR410C, TYR486B, TYR486C, VAL169B, VAL169C, VAL193B, VAL193C
• B-D: ARG177B, ARG177D, ARG181B, ARG181D, ARG208B, ARG208D, ARG233B, ARG233D, ARG235B, ARG235D, ARG246B, ARG246D, ARG249B, ARG249D, ARG257B, ARG257D, ASN252B, ASN252D, ASN468B, ASN468D, ASN474B, ASN474D, ASP245B, ASP245D, ASP256B, ASP256D, ASP30B, GLN207B, GLN207D, GLU195B, GLU195D, GLU205B, GLU205D, GLU209B, GLU209D, GLU213B, GLU213D, GLU214B, GLU214D, GLU228B, GLU228D, GLU238B, GLU238D, GLU250B, GLU250D, GLU31B, GLU31D, GLU471B, GLU471D, GLU475B, GLU475D, GLY197D, GLY251B, GLY251D, GLY259B, GLY259D, GLY261B, GLY261D, HIS255B, HIS255D, HIS32B, HIS32D, ILE211B, ILE211D, ILE231B, ILE231D, ILE247B, ILE247D, ILE248B, ILE248D, ILE265B, ILE265D, LEU215D, LEU230B, LEU230D, LEU263B, LEU263D, LYS224B, LYS224D, LYS254B, LYS254D, LYS478B, LYS478D, PHE266B, PHE266D, PRO194B, PRO472B, PRO472D, PRO481B, SER196B, SER196D, SER212B, SER212D, SER264B, SER264D, SER467B, SER467D, THR179B, THR179D, THR210B, THR210D, THR258B, THR258D, THR262B, THR262D, TRP206B, TRP206D, TYR225B, TYR225D, TYR226B, TYR226D, VAL193B, VAL253B, VAL253D, VAL260B, VAL260D, VAL465D, VAL470B, VAL470D, VAL480B, VAL480D
• C-D: ALA268C, ALA268D, ALA352C, ALA352D, ALA371C, ALA371D, ALA389C, ALA389D, ALA394C, ALA394D, ALA399C, ALA399D, ALA407C, ALA407D, ALA463C, ALA463D, ARG246C, ARG246D, ARG257C, ARG257D, ARG271C, ARG271D, ARG275C, ARG329C, ARG329D, ARG383C, ARG383D, ARG384C, ARG384D, ARG423C, ARG423D, ASN252C, ASN252D, ASN320C, ASN320D, ASN379C, ASN379D, ASN391C, ASN391D, ASN413C, ASN413D, ASP256C, ASP256D, ASP367C, ASP367D, ASP381C, ASP381D, ASP382C, ASP382D, ASP426C, ASP426D, ASP462C, ASP462D, CYS403C, CYS403D, CYS418C, CYS418D, CYS425C, CYS425D, GLN269C, GLN269D, GLN346C, GLN346D, GLN368C, GLN368D, GLN408C, GLN408D, GLN422C, GLN422D, GLU415C, GLU415D, GLU455C, GLU455D, GLY251C, GLY251D, GLY261C, GLY261D, GLY267C, GLY267D, GLY351C, GLY351D, GLY365C, GLY365D, GLY414C, GLY414D, GLY461C, GLY461D, HIS255C, HIS255D, HIS349C, HIS349D, HIS458C, HIS458D, HIS464C, HIS464D, ILE247C, ILE247D, ILE265C, ILE265D, ILE372C, ILE372D, LEU243D, LEU263C, LEU263D, LEU386C, LEU386D, LEU395C, LEU395D, LEU400C, LEU400D, LEU405C, LEU405D, LEU406C, LEU406D, LEU420C, LEU420D, LEU456C, LEU456D, LEU460C, LEU460D, LYS254C, LYS254D, MET270C, MET270D, MET385C, MET385D, MET398C, MET398D, MET419C, MET419D, PHE266C, PHE266D, PHE325C, PHE325D, PHE350C, PHE350D, PHE387C, PHE387D, PHE409C, PHE409D, PRO380C, PRO380D, PRO392C, PRO392D, PRO396C, PRO396D, PRO401C, PRO401D, PRO402C, PRO402D, SER264C, SER264D, SER393C, SER393D, SER412C, SER412D, SER417C, SER417D, SER424C, SER424D, SER467D, THR262C, THR262D, THR375D, THR378D, THR388C, THR388D, THR459C, THR459D, TRP347C, TRP347D, TRP390C, TRP390D, TYR410C, TYR410D, TYR421C, TYR421D, TYR466C, TYR466D, VAL253C, VAL253D, VAL260C, VAL260D, VAL366C, VAL366D, VAL411C, VAL411D, VAL457C, VAL457D, VAL465C, VAL465D