2BFM

leishmania major pteridine reductase 1 in complex with nadp and trimethoprim

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 58
  • Norm. En. per Res.: -3.851
• 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	-3.6885	22.2474	-450.68	-432.1211	163	14	18	20326	0	15	18
A-C	-40.7531	-37.9382	-422.415	-501.1063	150	11	15	18170	1	28	15
A-D	-32.0305	0.0	-191.325	-223.3555	58	9	1	6375	0	6	10
B-C	-18.9562	2.8279	-196.15	-212.2783	58	7	1	6460	0	6	10
B-D	-23.167	-46.51	-421.344	-491.021	151	3	16	18078	2	28	15
C-D	-8.6535	18.4918	-433.632	-423.7937	161	11	18	19759	0	15	20

Interface residues

• A-B: ALA135A, ALA139A, ALA139B, ALA141A, ALA141B, ALA148A, ALA148B, ALA150A, ALA150B, ALA157A, ALA157B, ALA159A, ALA159B, ALA163A, ALA163B, ALA197A, ALA197B, ALA200A, ALA200B, ALA208A, ALA208B, ALA209A, ALA209B, ALA213A, ALA213B, ALA288A, ALA288B, ALA70A, ALA70B, ALA81B, ALA90B, ARG120A, ARG120B, ARG133A, ARG133B, ARG161A, ARG161B, ARG170A, ARG206A, ARG206B, ARG88B, ASN121B, ASN147A, ASN147B, ASN178A, ASN178B, ASN185A, ASN185B, ASN68A, ASN68B, ASP132A, GLN186A, GLN186B, GLU137A, GLU137B, GLU202A, GLU202B, GLU211A, GLU211B, GLU91B, GLY145A, GLY145B, GLY164A, GLY164B, GLY190A, GLY190B, GLY199A, GLY199B, GLY203A, GLY203B, GLY274A, GLY274B, HIS160A, HIS160B, ILE149A, ILE149B, ILE155A, ILE155B, ILE176A, ILE176B, ILE193A, ILE193B, ILE217A, ILE217B, LEU118A, LEU118B, LEU119A, LEU119B, LEU154A, LEU154B, LEU188A, LEU188B, LEU189A, LEU189B, LEU201A, LEU201B, LEU204A, LEU204B, LEU210A, LEU210B, LEU212A, LEU212B, LEU215A, LEU215B, LEU85A, LEU85B, LYS156A, LYS156B, LYS198A, LYS198B, MET136A, MET136B, MET183A, MET183B, MET196A, MET196B, PHE144A, PHE144B, PHE153A, PHE153B, PHE158A, PHE158B, PHE86A, PHE86B, PRO115A, PRO117A, PRO117B, PRO151A, PRO151B, PRO187A, PRO187B, PRO214A, PRO214B, PRO82B, SER207A, SER207B, THR116A, THR116B, THR140A, THR140B, THR184A, THR184B, THR192A, THR192B, THR195A, THR195B, THR205A, THR205B, THR84A, THR84B, THR87B, TYR152A, TYR152B, TYR191A, TYR191B, TYR194A, TYR194B, VAL162A, VAL162B, VAL219A, VAL219B, VAL69B, VAL83B
• A-C: ALA182A, ALA182C, ALA208A, ALA208C, ALA209A, ALA209C, ALA213A, ALA213C, ALA255A, ALA255C, ALA269A, ALA269C, ALA28A, ALA28C, ARG206A, ARG206C, ARG218A, ARG218C, ARG242A, ARG242C, ARG250A, ARG250C, ARG287A, ARG287C, ASN173A, ASN173C, ASN220A, ASN220C, ASP251A, ASP251C, ASP259A, ASP259C, ASP280A, ASP280C, CYS276A, CYS276C, GLN216A, GLN216C, GLN249A, GLN249C, GLU202A, GLU202C, GLU211A, GLU211C, GLU256A, GLU256C, GLU29A, GLU29C, GLY203A, GLY203C, GLY223A, GLY223C, GLY225A, GLY225C, GLY25A, GLY25C, GLY274A, GLY274C, GLY281A, GLY281C, GLY282A, GLY282C, ILE217A, ILE217C, ILE262A, ILE262C, ILE272A, ILE272C, LEU210A, LEU210C, LEU212A, LEU212C, LEU215A, LEU215C, LEU226A, LEU226C, LEU247A, LEU247C, LEU264A, LEU264C, LEU285A, LEU285C, LYS244A, LYS244C, LYS268A, LYS268C, LYS270A, LYS270C, LYS278A, LYS278C, PHE263A, PHE263C, PRO214A, PRO214C, PRO224A, PRO224C, PRO246A, PRO246C, SER207A, SER207C, SER227A, SER227C, SER252A, SER252C, SER253A, SER253C, SER258A, SER258C, SER266A, SER266C, SER267A, SER267C, SER284A, SER284C, THR172A, THR172C, THR205A, THR205C, THR273A, THR273C, THR275A, THR275C, THR286A, THR286C, TYR174A, TYR174C, TYR248A, TYR248C, TYR271A, TYR271C, TYR283A, TYR283C, VAL219A, VAL219C, VAL222A, VAL222C, VAL228A, VAL228C, VAL245A, VAL245C, VAL257A, VAL257C, VAL260A, VAL260C, VAL261A, VAL261C, VAL277A, VAL277C, VAL279A, VAL279C
• A-D: ALA182A, ALA182D, ALA288A, ALA288D, ARG287A, ARG287D, ASN185A, ASN185D, ASP181A, ASP181D, GLN186A, GLN186D, GLY225A, GLY225D, GLY240A, GLY240D, GLY282A, GLY282D, HIS241A, HIS241D, LEU188A, LEU188D, LEU189A, LEU189D, LEU226A, LEU226D, LEU285A, LEU285D, LYS244A, LYS244D, LYS278A, LYS278D, MET183A, MET183D, PHE113A, PHE113D, PRO187A, PRO187D, PRO246A, PRO246D, SER243A, SER243D, SER284A, SER284D, THR184A, THR184D, THR195A, THR195D, THR286A, THR286D, TYR191A, TYR191D, TYR194A, TYR194D, TYR283A, TYR283D, VAL245A, VAL245D
• B-C: ALA182B, ALA182C, ALA288B, ALA288C, ARG287B, ARG287C, ASN185B, ASN185C, ASP181B, ASP181C, GLN186B, GLN186C, GLY225B, GLY225C, GLY240B, GLY282B, GLY282C, HIS241B, HIS241C, LEU188B, LEU188C, LEU189B, LEU189C, LEU226B, LEU226C, LEU229B, LEU285B, LEU285C, LYS244B, LYS244C, LYS278B, LYS278C, MET183B, MET183C, PHE113B, PHE113C, PRO187B, PRO187C, PRO246B, PRO246C, SER243B, SER243C, SER284B, SER284C, THR184B, THR184C, THR195B, THR195C, THR286B, THR286C, TYR191B, TYR191C, TYR194B, TYR194C, TYR283B, TYR283C, VAL245B, VAL245C
• B-D: ALA182B, ALA182D, ALA208B, ALA208D, ALA209B, ALA209D, ALA213B, ALA213D, ALA255B, ALA255D, ALA269B, ALA269D, ALA28B, ALA28D, ARG206B, ARG206D, ARG218B, ARG218D, ARG242B, ARG242D, ARG250B, ARG250D, ARG287B, ARG287D, ASN173B, ASN173D, ASN220B, ASN220D, ASP251B, ASP251D, ASP259B, ASP259D, ASP280B, ASP280D, CYS276B, CYS276D, GLN216B, GLN216D, GLN249B, GLN249D, GLU202B, GLU202D, GLU211B, GLU211D, GLU256B, GLU256D, GLU29B, GLU29D, GLY203B, GLY203D, GLY223B, GLY223D, GLY225B, GLY225D, GLY25B, GLY25D, GLY274B, GLY274D, GLY281B, GLY281D, GLY282B, GLY282D, ILE217B, ILE217D, ILE262B, ILE262D, ILE272B, ILE272D, LEU210B, LEU210D, LEU212B, LEU212D, LEU215B, LEU215D, LEU226B, LEU226D, LEU229D, LEU247B, LEU247D, LEU264B, LEU264D, LEU285B, LEU285D, LYS244B, LYS244D, LYS268B, LYS268D, LYS270B, LYS270D, LYS278B, LYS278D, PHE263B, PHE263D, PRO214B, PRO214D, PRO224B, PRO224D, PRO246B, PRO246D, SER207B, SER207D, SER227B, SER227D, SER252B, SER252D, SER253B, SER253D, SER258B, SER258D, SER266B, SER266D, SER267B, SER267D, SER284B, SER284D, THR172B, THR172D, THR205B, THR205D, THR273B, THR273D, THR275B, THR275D, THR286B, THR286D, TYR174B, TYR174D, TYR248B, TYR248D, TYR271B, TYR271D, TYR283B, TYR283D, VAL219B, VAL219D, VAL222B, VAL222D, VAL228B, VAL228D, VAL245B, VAL245D, VAL257B, VAL257D, VAL260B, VAL260D, VAL261B, VAL261D, VAL277B, VAL277D, VAL279B, VAL279D
• C-D: ALA139C, ALA139D, ALA141C, ALA141D, ALA148C, ALA148D, ALA150C, ALA150D, ALA157C, ALA157D, ALA159C, ALA159D, ALA163C, ALA163D, ALA197C, ALA197D, ALA200C, ALA200D, ALA208C, ALA208D, ALA209C, ALA209D, ALA213C, ALA213D, ALA288C, ALA288D, ALA70D, ALA90C, ARG120C, ARG120D, ARG133C, ARG133D, ARG161C, ARG161D, ARG170C, ARG170D, ARG206C, ARG206D, ARG88C, ASN147C, ASN147D, ASN178C, ASN178D, ASN185C, ASN185D, ASN68C, ASN68D, CYS89C, GLN186C, GLN186D, GLU134C, GLU134D, GLU137C, GLU137D, GLU202C, GLU202D, GLU211C, GLU211D, GLY145C, GLY145D, GLY164C, GLY164D, GLY190C, GLY190D, GLY199C, GLY199D, GLY203C, GLY203D, HIS160C, HIS160D, ILE149C, ILE149D, ILE155C, ILE155D, ILE176C, ILE176D, ILE193C, ILE193D, ILE217C, ILE217D, LEU118C, LEU118D, LEU119C, LEU119D, LEU143D, LEU154C, LEU154D, LEU188C, LEU188D, LEU189C, LEU189D, LEU201C, LEU201D, LEU204C, LEU204D, LEU210C, LEU210D, LEU212C, LEU212D, LEU215C, LEU215D, LEU85C, LEU85D, LYS156C, LYS156D, LYS198C, LYS198D, MET136C, MET136D, MET183C, MET183D, MET196C, MET196D, PHE144C, PHE144D, PHE153C, PHE153D, PHE158C, PHE158D, PHE86C, PHE86D, PRO115C, PRO117C, PRO117D, PRO151C, PRO151D, PRO187C, PRO187D, PRO214C, PRO214D, PRO82C, PRO82D, SER207C, SER207D, THR116C, THR116D, THR140C, THR140D, THR184C, THR184D, THR192C, THR192D, THR195C, THR195D, THR205C, THR205D, THR84C, THR84D, THR87C, THR87D, TYR152C, TYR152D, TYR191C, TYR191D, TYR194C, TYR194D, VAL162C, VAL162D, VAL219C, VAL219D, VAL83C