3JQ9

crystal structure of pteridine reductase 1 (ptr1) from trypanosoma brucei in ternary complex with cofactor (nadp+) and inhibitor 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7- dihydro-3h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (ax1)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 150
  • Norm. En. per Res.: -3.0884
• 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	-20.2398	3.9527	-446.85	-463.1371	151	10	16	19006	0	4	13
A-C	-36.772	0.0	-370.615	-407.387	143	11	17	15702	0	8	8
A-D	-23.0823	10.3536	-132.342	-145.0707	48	3	4	4952	0	12	17
B-C	-17.4101	10.8595	-129.174	-135.7246	49	5	5	4874	0	12	18
B-D	-19.7851	0.0	-368.167	-387.9521	143	7	16	15759	0	7	8
C-D	-18.2138	3.5215	-448.574	-463.2663	150	9	16	18942	0	4	11

Interface residues

• A-B: ALA121A, ALA121B, ALA128A, ALA128B, ALA130A, ALA130B, ALA139A, ALA139B, ALA170A, ALA170B, ALA180A, ALA180B, ALA188A, ALA188B, ALA189A, ALA189B, ALA193A, ALA193B, ALA268B, ALA71A, ALA71B, ARG141A, ARG141B, ASN127A, ASN127B, ASN158B, ASN175A, ASN175B, ASN65A, ASN65B, ASN67A, ASN67B, ASP165A, ASP165B, CYS168A, CYS168B, GLN119A, GLN119B, GLN140A, GLN140B, GLN142A, GLN142B, GLN166A, GLN166B, GLN186A, GLN186B, GLU117A, GLU117B, GLU191A, GLU191B, GLU74B, GLY125A, GLY125B, GLY177A, GLY177B, GLY183A, GLY183B, HIS179A, HIS179B, ILE124A, ILE124B, ILE129A, ILE129B, ILE156A, ILE156B, ILE197A, ILE197B, ILE256A, ILE256B, LEU102A, LEU102B, LEU123A, LEU123B, LEU133A, LEU133B, LEU134A, LEU134B, LEU173A, LEU173B, LEU181A, LEU181B, LEU184A, LEU184B, LEU190A, LEU190B, LEU192A, LEU192B, LEU69A, LEU69B, LYS178A, LYS178B, MET136A, MET136B, MET163A, MET163B, MET169A, MET169B, MET176A, MET176B, PHE132A, PHE132B, PHE138A, PHE138B, PHE171A, PHE171B, PRO101A, PRO101B, PRO131A, PRO131B, PRO167A, PRO167B, PRO194A, PRO194B, PRO70A, PRO70B, SER137A, SER137B, SER172A, SER172B, SER187A, SER187B, SER66A, SER66B, THR100A, THR100B, THR115A, THR115B, THR118A, THR118B, THR135A, THR135B, THR185A, THR185B, TYR174A, TYR174B, TYR195A, TYR195B, VAL103A, VAL103B, VAL116A, VAL116B, VAL120A, VAL120B, VAL164A, VAL164B, VAL182A, VAL182B, VAL199A, VAL199B, VAL68A, VAL68B
• A-C: ALA162A, ALA162C, ALA188A, ALA188C, ALA189A, ALA189C, ALA193A, ALA193C, ALA203A, ALA203C, ALA232A, ALA232C, ALA238A, ALA238C, ALA240A, ALA240C, ALA249A, ALA249C, ARG198A, ARG198C, ARG222A, ARG222C, ARG229A, ARG229C, ARG230A, ARG230C, ASN200A, ASN200C, ASP239A, ASP239C, ASP260A, ASP260C, GLN186A, GLN186C, GLN236A, GLN236C, GLN250A, GLN250C, GLU191A, GLU191C, GLU231A, GLU231C, GLU235A, GLU235C, GLY183A, GLY183C, GLY196A, GLY196C, GLY201C, GLY205A, GLY205C, GLY228A, GLY228C, GLY247A, GLY247C, GLY254A, GLY254C, GLY261A, GLY261C, GLY262A, GLY262C, HIS267A, HIS267C, ILE197A, ILE197C, ILE237A, ILE237C, ILE242A, ILE242C, ILE252A, ILE252C, ILE256A, ILE256C, ILE257A, ILE257C, LEU154A, LEU154C, LEU184C, LEU190A, LEU190C, LEU192A, LEU192C, LEU227A, LEU227C, LEU244A, LEU244C, LEU263A, LEU263C, LEU265A, LEU265C, LYS224A, LYS224C, LYS22A, LYS22C, LYS258A, LYS258C, PHE243A, PHE243C, PRO194A, PRO194C, PRO204A, PRO204C, PRO226A, PRO226C, SER187A, SER187C, SER207A, SER207C, SER233A, SER233C, SER246A, SER246C, SER248A, SER248C, SER255A, SER255C, SER264A, SER264C, THR185A, THR185C, THR253A, THR253C, TRP221A, TYR195A, TYR195C, TYR251A, TYR251C, VAL182A, VAL182C, VAL199A, VAL199C, VAL202A, VAL202C, VAL206A, VAL206C, VAL225A, VAL225C, VAL241A, VAL241C, VAL259A, VAL259C, VAL266A, VAL266C
• A-D: ALA268A, ALA268D, ARG223A, ARG223D, ARG229A, ARG229D, ASN175D, ASP165A, ASP165D, CYS168A, GLN166A, GLN166D, GLY262A, GLY262D, HIS179A, HIS179D, HIS267A, HIS267D, LEU263A, LEU263D, LEU265A, LEU265D, LYS220A, LYS220D, LYS224A, LYS224D, LYS258A, LYS258D, MET163A, MET163D, MET169A, MET169D, PHE171A, PHE171D, PRO167A, PRO167D, PRO226A, PRO226D, SER264A, SER264D, TRP221A, TRP221D, VAL164A, VAL164D, VAL225A, VAL225D, VAL266A, VAL266D
• B-C: ALA268B, ALA268C, ARG223B, ARG223C, ARG229B, ARG229C, ASN175B, ASN175C, ASP165B, ASP165C, CYS168B, GLN166B, GLN166C, GLY262B, GLY262C, HIS179B, HIS179C, HIS267B, HIS267C, LEU263B, LEU263C, LEU265B, LEU265C, LYS220B, LYS220C, LYS224B, LYS224C, LYS258B, LYS258C, MET163B, MET163C, MET169B, MET169C, PHE171B, PHE171C, PRO167B, PRO167C, PRO226B, PRO226C, SER264B, SER264C, TRP221B, TRP221C, VAL164B, VAL164C, VAL225B, VAL225C, VAL266B, VAL266C
• B-D: ALA162D, ALA188B, ALA188D, ALA189B, ALA189D, ALA193B, ALA193D, ALA203B, ALA203D, ALA232B, ALA232D, ALA238B, ALA238D, ALA240B, ALA240D, ALA249B, ALA249D, ARG198B, ARG198D, ARG222B, ARG222D, ARG229B, ARG229D, ARG230B, ARG230D, ASN200B, ASN200D, ASP239B, ASP239D, ASP260B, ASP260D, GLN186B, GLN186D, GLN236B, GLN236D, GLN250B, GLN250D, GLU191B, GLU191D, GLU231B, GLU231D, GLU235B, GLU235D, GLY183B, GLY183D, GLY196B, GLY196D, GLY201D, GLY205B, GLY205D, GLY228B, GLY228D, GLY247B, GLY247D, GLY254B, GLY254D, GLY261B, GLY261D, GLY262B, GLY262D, HIS267B, HIS267D, ILE197B, ILE197D, ILE237B, ILE237D, ILE242B, ILE242D, ILE252B, ILE252D, ILE256B, ILE256D, ILE257B, ILE257D, LEU154B, LEU154D, LEU184B, LEU184D, LEU190B, LEU190D, LEU192B, LEU192D, LEU209B, LEU227B, LEU227D, LEU244B, LEU244D, LEU263B, LEU263D, LEU265B, LEU265D, LYS224B, LYS224D, LYS22B, LYS22D, LYS258B, LYS258D, PHE243B, PHE243D, PRO194B, PRO194D, PRO204B, PRO204D, PRO226B, PRO226D, SER187B, SER187D, SER207B, SER207D, SER233B, SER233D, SER246B, SER246D, SER248B, SER248D, SER255B, SER255D, SER264B, SER264D, THR185B, THR185D, THR253B, THR253D, TYR195B, TYR195D, TYR251B, TYR251D, VAL182B, VAL182D, VAL199B, VAL199D, VAL202B, VAL202D, VAL206B, VAL206D, VAL225B, VAL225D, VAL241B, VAL241D, VAL259B, VAL259D, VAL266B, VAL266D
• C-D: ALA121C, ALA121D, ALA128C, ALA128D, ALA130C, ALA130D, ALA139C, ALA139D, ALA170C, ALA170D, ALA180C, ALA180D, ALA188C, ALA188D, ALA189C, ALA189D, ALA193C, ALA193D, ALA71C, ALA71D, ARG141C, ARG141D, ASN127C, ASN127D, ASN158C, ASN175C, ASN175D, ASN65C, ASN65D, ASN67C, ASN67D, ASP165C, ASP165D, CYS73C, CYS73D, GLN119C, GLN119D, GLN140C, GLN140D, GLN142C, GLN142D, GLN166C, GLN166D, GLN186C, GLN186D, GLU117C, GLU117D, GLU191C, GLU191D, GLU74C, GLY125C, GLY125D, GLY177C, GLY177D, GLY183C, GLY183D, HIS179C, HIS179D, ILE124C, ILE124D, ILE129C, ILE129D, ILE156C, ILE156D, ILE197C, ILE197D, ILE256C, ILE256D, LEU102C, LEU102D, LEU123C, LEU123D, LEU133C, LEU133D, LEU134C, LEU134D, LEU173C, LEU173D, LEU181C, LEU181D, LEU184C, LEU184D, LEU190C, LEU190D, LEU192C, LEU192D, LEU69C, LEU69D, LYS178C, LYS178D, MET136C, MET136D, MET163C, MET163D, MET169C, MET169D, MET176C, MET176D, PHE132C, PHE132D, PHE138C, PHE138D, PHE171C, PHE171D, PRO101C, PRO101D, PRO131C, PRO131D, PRO167C, PRO167D, PRO194C, PRO194D, PRO70C, PRO70D, SER137C, SER137D, SER172C, SER172D, SER187C, SER187D, SER66C, SER66D, THR100C, THR100D, THR115C, THR115D, THR118C, THR118D, THR135C, THR135D, THR185C, THR185D, TYR174C, TYR174D, TYR195C, TYR195D, VAL103C, VAL103D, VAL116C, VAL116D, VAL120C, VAL120D, VAL164C, VAL164D, VAL182C, VAL182D, VAL199C, VAL199D, VAL68C, VAL68D