3H4V

selective screening and design to identify inhibitors of leishmania major pteridine reductase 1

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 59
  • Norm. En. per Res.: -3.7947
• 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	-33.7686	21.8876	-492.158	-504.039	171	14	19	21333	0	18	20
A-C	-63.4835	-39.7499	-451.028	-554.2614	152	24	18	19144	2	28	17
A-D	-28.9517	2.3716	-197.309	-223.889	59	12	1	6487	0	6	12
B-C	-29.8034	1.9253	-192.209	-220.0871	59	16	1	6474	0	6	11
B-D	-25.1673	-44.9972	-453.894	-524.0585	154	15	19	19209	2	29	16
B-G	-3.9977	0.0	-36.073	-40.0707	30	1	1	1758	0	0	10
C-D	-30.0315	16.9716	-475.797	-488.8569	173	19	20	21226	0	19	21
D-E	0.0	-2.5449	-8.1713	-10.7162	15	0	0	599	0	3	4
E-F	-34.8974	22.1574	-491.033	-503.773	173	12	19	21589	0	24	21
E-G	-49.725	-33.4643	-387.334	-470.5233	150	25	16	18192	1	28	14
E-H	-26.4425	3.2611	-159.421	-182.6023	59	20	1	6305	0	6	11
F-G	-30.5255	0.63	-196.446	-226.3416	60	19	1	6569	0	6	10
F-H	-23.5714	-39.8184	-453.982	-517.3719	151	30	20	19492	1	27	17
G-H	-34.2247	18.9775	-455.313	-470.5602	164	48	20	20691	0	25	19

Interface residues

• A-B: 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, ALA81A, ALA90B, ARG120A, ARG120B, ARG133A, ARG133B, ARG161A, ARG161B, ARG170A, ARG170B, ARG206A, ARG206B, ARG88B, ASN121A, ASN147A, ASN147B, ASN178A, ASN178B, ASN185A, ASN185B, ASN68A, ASN68B, ASP132A, ASP132B, GLN186A, GLN186B, GLN216A, GLN216B, GLU134A, GLU134B, 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, LEU143A, LEU154A, LEU154B, LEU188A, LEU188B, LEU189A, LEU189B, LEU201A, LEU201B, LEU204A, LEU204B, LEU210A, LEU210B, LEU212A, LEU212B, LEU215A, LEU215B, LEU85A, LEU85B, LYS156A, LYS156B, LYS198A, LYS198B, MET136A, MET136B, MET183B, MET196A, MET196B, PHE144A, PHE144B, PHE153A, PHE153B, PHE158A, PHE158B, PHE86A, PHE86B, PRO115A, PRO115B, PRO117A, PRO117B, PRO151A, PRO151B, PRO187A, PRO187B, PRO214A, PRO214B, PRO82A, SER207A, SER207B, THR116A, THR116B, THR140A, THR140B, THR184A, THR184B, THR192A, THR192B, THR195A, THR195B, THR205A, THR205B, THR71A, THR84A, THR84B, THR87A, THR87B, TYR152A, TYR152B, TYR191A, TYR191B, TYR194A, TYR194B, VAL162A, VAL162B, VAL219A, VAL219B, VAL83A, 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, GLY221C, 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, LEU229C, 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, LEU229A, 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, GLY240C, 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, GLY221B, GLY221D, 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, LEU229B, 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
• B-G: ALA167B, ALA49G, ALA53G, ALA59G, ARG102B, ARG170B, ARG54G, ARG55G, ASN173B, ASN45G, ASN52G, ASN57G, GLN216B, GLY171B, HIS169B, HIS99G, ILE60G, LEU51G, LYS168B, PRO166B, PRO56G, SER48G, SER58G, THR165B, THR172B, THR50G, THR5B, THR61G, TRP100G, TYR174B
• 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, ALA81C, ALA81D, ALA90C, ARG120C, ARG120D, ARG133C, ARG133D, ARG161C, ARG161D, ARG170C, ARG170D, ARG206C, ARG206D, ARG88C, ARG88D, ASN121C, ASN147C, ASN147D, ASN178C, ASN178D, ASN185C, ASN185D, ASN68C, ASN68D, ASP132C, GLN186C, GLN186D, GLN216C, GLN216D, GLU134C, GLU134D, GLU137C, GLU137D, GLU202C, GLU202D, GLU211C, GLU211D, GLY145C, GLY145D, GLY164C, GLY164D, GLY190C, GLY190D, GLY199C, GLY199D, GLY203C, GLY203D, GLY274C, GLY274D, 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, MET196C, MET196D, PHE144C, PHE144D, PHE153C, PHE153D, PHE158C, PHE158D, PHE86C, PHE86D, PRO115C, PRO115D, PRO117C, PRO117D, PRO151C, PRO151D, PRO187C, PRO187D, PRO214C, PRO214D, PRO82C, PRO82D, SER207C, SER207D, SER80C, THR116C, THR116D, THR138C, THR138D, THR140C, THR140D, THR184C, THR184D, THR192C, THR192D, THR195C, THR195D, THR205C, THR205D, THR71D, THR84C, THR84D, THR87C, THR87D, TYR152C, TYR152D, TYR191C, TYR191D, TYR194C, TYR194D, VAL162C, VAL162D, VAL219C, VAL219D, VAL83C, VAL83D
• D-E: ALA41D, ALA42D, ALA46D, ALA49D, ALA53E, ARG54E, ARG55E, ASN45D, ASN52E, GLU43D, LEU47D, LEU51E, PRO56E, THR50D, THR50E
• E-F: ALA139E, ALA139F, ALA141E, ALA141F, ALA148E, ALA148F, ALA150E, ALA150F, ALA157E, ALA157F, ALA159E, ALA159F, ALA163E, ALA163F, ALA167E, ALA197E, ALA197F, ALA200E, ALA200F, ALA208E, ALA208F, ALA209E, ALA209F, ALA213E, ALA213F, ALA288E, ALA288F, ALA70E, ALA70F, ALA81E, ALA90F, ARG120E, ARG120F, ARG133E, ARG133F, ARG161E, ARG161F, ARG170E, ARG170F, ARG206E, ARG206F, ASN121F, ASN147E, ASN147F, ASN178E, ASN178F, ASN185E, ASN185F, ASN68E, ASN68F, ASP122F, ASP132E, ASP132F, GLN186E, GLN186F, GLN216F, GLU134E, GLU134F, GLU137E, GLU137F, GLU202E, GLU202F, GLU211E, GLU211F, GLU91F, GLY145E, GLY145F, GLY164E, GLY164F, GLY190E, GLY190F, GLY199E, GLY199F, GLY203E, GLY203F, GLY274E, GLY274F, HIS160E, HIS160F, ILE149E, ILE149F, ILE155E, ILE155F, ILE176E, ILE176F, ILE193E, ILE193F, ILE217E, ILE217F, LEU118E, LEU118F, LEU119E, LEU119F, LEU143F, LEU154E, LEU154F, LEU188E, LEU188F, LEU189E, LEU189F, LEU201E, LEU201F, LEU204E, LEU204F, LEU210E, LEU210F, LEU212E, LEU212F, LEU215E, LEU215F, LEU85E, LEU85F, LYS156E, LYS156F, LYS198E, LYS198F, MET136E, MET136F, MET196E, MET196F, PHE144E, PHE144F, PHE153E, PHE153F, PHE158E, PHE158F, PHE86E, PHE86F, PRO115E, PRO115F, PRO117E, PRO117F, PRO151E, PRO151F, PRO166E, PRO187E, PRO187F, PRO214E, PRO214F, PRO82E, SER207E, SER207F, THR116E, THR116F, THR138E, THR140E, THR140F, THR165E, THR184E, THR184F, THR192E, THR192F, THR195E, THR195F, THR205E, THR205F, THR84E, THR84F, THR87E, THR87F, TYR152E, TYR152F, TYR191E, TYR191F, TYR194E, TYR194F, VAL162E, VAL162F, VAL219E, VAL219F, VAL69F, VAL83E, VAL83F
• E-G: ALA182E, ALA182G, ALA208E, ALA208G, ALA209E, ALA209G, ALA213E, ALA213G, ALA255E, ALA255G, ALA269E, ALA269G, ALA28E, ALA28G, ARG206E, ARG206G, ARG218E, ARG218G, ARG242E, ARG242G, ARG250E, ARG250G, ARG287E, ARG287G, ASN173E, ASN173G, ASN220E, ASN220G, ASP251E, ASP251G, ASP259E, ASP259G, ASP280E, ASP280G, CYS276E, CYS276G, GLN216E, GLN216G, GLN249E, GLN249G, GLU202E, GLU202G, GLU211E, GLU211G, GLU256E, GLU256G, GLU29E, GLU29G, GLY203E, GLY203G, GLY221E, GLY223E, GLY223G, GLY225E, GLY225G, GLY25E, GLY25G, GLY274E, GLY274G, GLY281E, GLY281G, GLY282E, GLY282G, ILE217E, ILE217G, ILE262E, ILE262G, ILE272E, ILE272G, LEU204G, LEU210E, LEU210G, LEU212E, LEU212G, LEU215E, LEU215G, LEU226E, LEU226G, LEU247E, LEU247G, LEU264E, LEU264G, LEU285E, LEU285G, LYS244E, LYS268E, LYS268G, LYS270E, LYS270G, LYS278E, LYS278G, PHE263E, PHE263G, PRO214E, PRO214G, PRO224E, PRO224G, PRO246E, PRO246G, SER207E, SER207G, SER227E, SER227G, SER252E, SER252G, SER253E, SER253G, SER258E, SER258G, SER266E, SER266G, SER267E, SER267G, SER284E, SER284G, THR172E, THR172G, THR205E, THR205G, THR273E, THR273G, THR275E, THR275G, THR286E, THR286G, TYR174E, TYR174G, TYR248E, TYR248G, TYR271E, TYR271G, TYR283E, TYR283G, VAL219E, VAL219G, VAL222E, VAL222G, VAL228G, VAL245E, VAL245G, VAL257E, VAL257G, VAL260E, VAL260G, VAL261E, VAL261G, VAL277E, VAL277G, VAL279E, VAL279G
• E-H: ALA182E, ALA182H, ALA288E, ALA288H, ARG287E, ARG287H, ASN185E, ASN185H, ASP181E, ASP181H, GLN186E, GLN186H, GLY225E, GLY225H, GLY240E, GLY240H, GLY282E, GLY282H, HIS241E, HIS241H, LEU188E, LEU188H, LEU189E, LEU189H, LEU226E, LEU226H, LEU229E, LEU285E, LEU285H, LYS244E, LYS244H, LYS278E, LYS278H, MET183E, MET183H, PHE113E, PHE113H, PRO187E, PRO187H, PRO246E, PRO246H, SER243E, SER243H, SER284E, SER284H, THR184E, THR184H, THR195E, THR195H, THR286E, THR286H, TYR191E, TYR191H, TYR194E, TYR194H, TYR283E, TYR283H, VAL245E, VAL245H
• F-G: ALA182F, ALA182G, ALA288F, ALA288G, ARG287F, ARG287G, ASN185F, ASN185G, ASP181F, ASP181G, ASP280G, GLN186F, GLN186G, GLY225F, GLY225G, GLY240F, GLY282F, GLY282G, HIS241F, HIS241G, LEU188F, LEU188G, LEU189F, LEU189G, LEU226F, LEU226G, LEU229F, LEU229G, LEU285F, LEU285G, LYS244F, LYS244G, LYS278F, LYS278G, MET183F, MET183G, PHE113F, PHE113G, PRO187F, PRO187G, PRO246F, PRO246G, SER243F, SER243G, SER284F, SER284G, THR184F, THR184G, THR195F, THR195G, THR286F, THR286G, TYR191F, TYR191G, TYR194F, TYR194G, TYR283F, TYR283G, VAL245F, VAL245G
• F-H: ALA182F, ALA182H, ALA208F, ALA208H, ALA209F, ALA209H, ALA213F, ALA213H, ALA255F, ALA255H, ALA269F, ALA269H, ALA28F, ARG206F, ARG206H, ARG218F, ARG218H, ARG242F, ARG242H, ARG250F, ARG250H, ARG287F, ARG287H, ASN173F, ASN173H, ASN220F, ASN220H, ASP251F, ASP251H, ASP259F, ASP259H, ASP280F, ASP280H, CYS276F, CYS276H, GLN216F, GLN216H, GLN249F, GLN249H, GLU211F, GLU211H, GLU256F, GLU256H, GLU29F, GLU29H, GLY203F, GLY203H, GLY221F, GLY221H, GLY223F, GLY223H, GLY225F, GLY225H, GLY25F, GLY274F, GLY274H, GLY281F, GLY281H, GLY282F, GLY282H, ILE217F, ILE217H, ILE262F, ILE262H, ILE272F, ILE272H, LEU210F, LEU210H, LEU212F, LEU212H, LEU215F, LEU215H, LEU226F, LEU226H, LEU229F, LEU229H, LEU247F, LEU247H, LEU264F, LEU264H, LEU285F, LEU285H, LYS244F, LYS244H, LYS268F, LYS268H, LYS270F, LYS270H, LYS278F, LYS278H, MET183H, PHE263F, PHE263H, PRO214F, PRO214H, PRO224F, PRO224H, PRO246F, PRO246H, SER207F, SER207H, SER227F, SER227H, SER252F, SER252H, SER253F, SER253H, SER258F, SER258H, SER266F, SER266H, SER267F, SER267H, SER284F, SER284H, THR172F, THR172H, THR205F, THR205H, THR273F, THR273H, THR275F, THR275H, THR286F, THR286H, TYR174F, TYR174H, TYR248F, TYR248H, TYR271F, TYR271H, TYR283F, TYR283H, VAL219F, VAL219H, VAL222F, VAL222H, VAL228F, VAL228H, VAL245F, VAL245H, VAL257F, VAL257H, VAL260F, VAL260H, VAL261F, VAL261H, VAL277F, VAL277H, VAL279F, VAL279H
• G-H: ALA139G, ALA139H, ALA141G, ALA141H, ALA148G, ALA148H, ALA150G, ALA150H, ALA157G, ALA157H, ALA159G, ALA159H, ALA163G, ALA163H, ALA197G, ALA197H, ALA200G, ALA200H, ALA208G, ALA208H, ALA209G, ALA209H, ALA213G, ALA213H, ALA288G, ALA288H, ALA70G, ALA70H, ALA90G, ALA90H, ARG120G, ARG120H, ARG133G, ARG133H, ARG161G, ARG170G, ARG170H, ARG206G, ARG206H, ARG88G, ASN108H, ASN147G, ASN147H, ASN178G, ASN178H, ASN185G, ASN185H, ASN68G, ASN68H, ASP122H, ASP132H, CYS89G, GLN186G, GLN186H, GLN216H, GLU134G, GLU134H, GLU137G, GLU137H, GLU202G, GLU202H, GLU211G, GLU211H, GLY145H, GLY164G, GLY164H, GLY190G, GLY190H, GLY199G, GLY199H, GLY203G, GLY203H, GLY274H, HIS160G, HIS160H, ILE149G, ILE149H, ILE155G, ILE155H, ILE176G, ILE176H, ILE193G, ILE193H, ILE217G, ILE217H, LEU118G, LEU118H, LEU119G, LEU119H, LEU143G, LEU143H, LEU154H, LEU188G, LEU188H, LEU189G, LEU189H, LEU201G, LEU201H, LEU204G, LEU204H, LEU210G, LEU210H, LEU212G, LEU212H, LEU215G, LEU215H, LEU85G, LEU85H, LYS156G, LYS156H, LYS198G, LYS198H, MET136G, MET136H, MET183G, MET196G, MET196H, PHE144G, PHE144H, PHE153G, PHE153H, PHE158G, PHE158H, PHE86G, PHE86H, PRO115G, PRO115H, PRO117G, PRO117H, PRO151G, PRO151H, PRO187G, PRO187H, PRO214G, PRO214H, SER207G, SER207H, THR116G, THR116H, THR138H, THR140G, THR140H, THR184G, THR184H, THR192G, THR192H, THR195G, THR195H, THR205G, THR205H, THR84G, THR84H, THR87G, THR87H, TYR152G, TYR152H, TYR191G, TYR191H, TYR194G, TYR194H, VAL162G, VAL162H, VAL219G, VAL219H