3JQC

crystal structure of pteridine reductase 1 (ptr1) from trypanosoma brucei in ternary complex with cofactor (nadp+) and inhibitor 2- amino-6-bromo-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidine-5- carbonitrile (ju2)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 156
  • Norm. En. per Res.: -3.4082
• 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	-52.5053	0.0	-332.48	-384.9853	155	28	17	16983	0	8	8
A-C	-36.3379	3.5326	-496.628	-529.4332	156	16	19	20201	0	4	13
A-D	-24.7107	11.6969	-140.71	-153.7238	48	4	5	5174	0	12	17
B-C	-20.3155	11.3444	-142.618	-151.5891	52	8	5	5230	0	12	17
B-D	-48.1587	3.8727	-487.399	-531.685	156	16	19	19941	0	4	11
C-D	-43.7011	0.0	-403.751	-447.4521	146	14	17	16760	0	8	8

Interface residues

• A-B: ALA162A, ALA162B, ALA188A, ALA188B, ALA189A, ALA189B, ALA193A, ALA193B, ALA203A, ALA203B, ALA232A, ALA232B, ALA238A, ALA238B, ALA240A, ALA240B, ALA249A, ALA249B, ARG198A, ARG198B, ARG222A, ARG222B, ARG223A, ARG229A, ARG229B, ARG230A, ARG230B, ASN200A, ASN200B, ASP219A, ASP239A, ASP239B, ASP260A, ASP260B, GLN186A, GLN186B, GLN236A, GLN236B, GLN250A, GLN250B, GLU191A, GLU191B, GLU215A, GLU216A, GLU217A, GLU231A, GLU231B, GLU235A, GLU235B, GLY183A, GLY183B, GLY196A, GLY196B, GLY205A, GLY205B, GLY214A, GLY228A, GLY228B, GLY247A, GLY247B, GLY254A, GLY254B, GLY261A, GLY261B, GLY262A, GLY262B, HIS267A, HIS267B, ILE197A, ILE197B, ILE237A, ILE237B, ILE242A, ILE242B, ILE252A, ILE252B, ILE256A, ILE256B, ILE257A, ILE257B, LEU154A, LEU154B, LEU184A, LEU184B, LEU190A, LEU190B, LEU192A, LEU192B, LEU208B, LEU227A, LEU227B, LEU244A, LEU244B, LEU263A, LEU263B, LEU265A, LEU265B, LYS218A, LYS220A, LYS224A, LYS224B, LYS22A, LYS22B, LYS258A, LYS258B, PHE243A, PHE243B, PRO194A, PRO194B, PRO204A, PRO204B, PRO226A, PRO226B, SER155B, SER187A, SER187B, SER207A, SER207B, SER233A, SER233B, SER246A, SER246B, SER248A, SER248B, SER255A, SER255B, SER264A, SER264B, THR185A, THR185B, THR253A, THR253B, TRP221A, TRP221B, TYR195A, TYR195B, TYR251A, TYR251B, TYR3B, VAL182A, VAL182B, VAL199A, VAL199B, VAL202A, VAL202B, VAL206A, VAL206B, VAL225A, VAL225B, VAL241A, VAL241B, VAL259A, VAL259B, VAL266A, VAL266B
• A-C: ALA121A, ALA121C, ALA128A, ALA128C, ALA130A, ALA130C, ALA139A, ALA139C, ALA170A, ALA170C, ALA180A, ALA180C, ALA188A, ALA188C, ALA189A, ALA189C, ALA193A, ALA193C, ALA268A, ALA268C, ALA71A, ALA71C, ARG141A, ARG141C, ASN127A, ASN127C, ASN158A, ASN158C, ASN175A, ASN175C, ASN65A, ASN65C, ASN67A, ASN67C, ASP165A, ASP165C, CYS168A, CYS168C, CYS73A, CYS73C, GLN119A, GLN119C, GLN140A, GLN140C, GLN142A, GLN142C, GLN166A, GLN166C, GLN186A, GLN186C, GLU117A, GLU117C, GLU191A, GLU191C, GLU74A, GLU74C, GLY125A, GLY125C, GLY177A, GLY177C, GLY183A, GLY183C, HIS179A, HIS179C, ILE124A, ILE124C, ILE129A, ILE129C, ILE156A, ILE156C, ILE197A, ILE197C, ILE256A, ILE256C, LEU102A, LEU102C, LEU123A, LEU123C, LEU133A, LEU133C, LEU134A, LEU134C, LEU173A, LEU173C, LEU181A, LEU181C, LEU184A, LEU184C, LEU190A, LEU190C, LEU192A, LEU192C, LEU69A, LEU69C, LYS178A, LYS178C, MET136A, MET136C, MET163A, MET163C, MET169A, MET169C, MET176A, MET176C, PHE132A, PHE132C, PHE138A, PHE138C, PHE171A, PHE171C, PRO101A, PRO101C, PRO131A, PRO131C, PRO167A, PRO167C, PRO194A, PRO194C, PRO70A, PRO70C, SER137A, SER137C, SER172A, SER172C, SER187A, SER187C, SER66A, SER66C, THR100A, THR100C, THR115A, THR115C, THR118A, THR118C, THR135A, THR135C, THR185A, THR185C, TYR174A, TYR174C, TYR195A, TYR195C, VAL103A, VAL103C, VAL116A, VAL116C, VAL120A, VAL120C, VAL164A, VAL164C, VAL182A, VAL182C, VAL199A, VAL199C, VAL68A, VAL68C
• A-D: ALA268A, ALA268D, ARG223A, ARG223D, ARG229A, ARG229D, ASP165A, ASP165D, CYS168A, CYS168D, 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, CYS168C, 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, VAL206B, VAL206C, VAL225B, VAL225C, VAL266B, VAL266C
• B-D: ALA121B, ALA121D, ALA128B, ALA128D, ALA130B, ALA130D, ALA139B, ALA139D, ALA170B, ALA170D, ALA180B, ALA180D, ALA188B, ALA188D, ALA189B, ALA189D, ALA193B, ALA193D, ALA268B, ALA268D, ALA71B, ALA71D, ARG141B, ARG141D, ASN127B, ASN127D, ASN158B, ASN158D, ASN175B, ASN175D, ASN65B, ASN65D, ASN67B, ASN67D, ASP165B, ASP165D, CYS168B, CYS168D, CYS73B, CYS73D, GLN119B, GLN119D, GLN140B, GLN140D, GLN142B, GLN142D, GLN166B, GLN166D, GLN186B, GLN186D, GLU117B, GLU117D, GLU191B, GLU191D, GLU74B, GLU74D, GLY125B, GLY125D, GLY177B, GLY177D, GLY183B, GLY183D, HIS179B, HIS179D, ILE124B, ILE124D, ILE129B, ILE129D, ILE156B, ILE156D, ILE197B, ILE197D, ILE256B, ILE256D, LEU102B, LEU102D, LEU123B, LEU123D, LEU133B, LEU133D, LEU134B, LEU134D, LEU173B, LEU173D, LEU181B, LEU181D, LEU184B, LEU184D, LEU190B, LEU190D, LEU192B, LEU192D, LEU69B, LEU69D, LYS178B, LYS178D, MET136B, MET136D, MET163B, MET163D, MET169B, MET169D, MET176B, MET176D, PHE132B, PHE132D, PHE138B, PHE138D, PHE171B, PHE171D, PRO101B, PRO101D, PRO131B, PRO131D, PRO167B, PRO167D, PRO194B, PRO194D, PRO70B, PRO70D, SER137B, SER137D, SER172B, SER172D, SER187B, SER187D, SER66B, SER66D, THR100B, THR100D, THR115B, THR115D, THR118B, THR118D, THR135B, THR135D, THR185B, THR185D, TYR174B, TYR174D, TYR195B, TYR195D, VAL103B, VAL103D, VAL116B, VAL116D, VAL120B, VAL120D, VAL164B, VAL164D, VAL182B, VAL182D, VAL199B, VAL199D, VAL68B, VAL68D
• C-D: ALA162C, ALA162D, ALA188C, ALA188D, ALA189C, ALA189D, ALA193C, ALA193D, ALA203C, ALA203D, ALA232C, ALA232D, ALA238C, ALA238D, ALA240C, ALA240D, ALA249C, ALA249D, ARG198C, ARG198D, ARG222C, ARG222D, ARG229C, ARG229D, ARG230C, ARG230D, ASN200C, ASN200D, ASP239C, ASP239D, ASP260C, ASP260D, GLN186C, GLN186D, GLN236C, GLN236D, GLN250C, GLN250D, GLU191C, GLU191D, GLU231C, GLU231D, GLU235C, GLU235D, GLY183C, GLY183D, GLY196C, GLY196D, GLY205C, GLY205D, GLY228C, GLY228D, GLY247C, GLY247D, GLY254C, GLY254D, GLY261C, GLY261D, GLY262C, GLY262D, HIS267C, HIS267D, ILE197C, ILE197D, ILE237C, ILE237D, ILE242C, ILE242D, ILE252C, ILE252D, ILE256C, ILE256D, ILE257C, ILE257D, LEU154C, LEU154D, LEU184C, LEU190C, LEU190D, LEU192C, LEU192D, LEU208C, LEU208D, LEU209C, LEU209D, LEU227C, LEU227D, LEU244C, LEU244D, LEU263C, LEU263D, LEU265C, LEU265D, LYS224C, LYS224D, LYS22C, LYS22D, LYS258C, LYS258D, PHE243C, PHE243D, PRO194C, PRO194D, PRO204C, PRO204D, PRO226C, PRO226D, SER187C, SER187D, SER207C, SER207D, SER233C, SER233D, SER246C, SER246D, SER248C, SER248D, SER255C, SER255D, SER264C, SER264D, THR185C, THR185D, THR253C, THR253D, TRP221C, TYR195C, TYR195D, TYR251C, TYR251D, VAL182C, VAL182D, VAL199C, VAL199D, VAL202C, VAL202D, VAL206C, VAL206D, VAL225C, VAL225D, VAL241C, VAL241D, VAL259C, VAL259D, VAL266C, VAL266D