3PQB

the crystal structure of pregilvocarcin in complex with gilr, an oxidoreductase that catalyzes the terminal step of gilvocarcin biosynthesis

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 172
  • Norm. En. per Res.: -3.2819
• Hub Node: B(2)

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-D	-54.805	-59.3832	-340.425	-454.6133	167	25	1	14433	12	63	57
B-C	-84.0179	-93.3494	-387.128	-564.4953	172	12	1	15005	11	62	57
B-D	0.0	1.2921	-91.0386	-89.7465	43	0	0	3710	0	18	22

Interface residues

• A-D: ALA111A, ALA111D, ALA118A, ALA118D, ALA124A, ALA124D, ALA127A, ALA127D, ALA219A, ALA219D, ALA220A, ALA220D, ALA329A, ALA329D, ALA337A, ALA337D, ALA87A, ALA87D, ARG114A, ARG114D, ARG115A, ARG115D, ARG16A, ARG16D, ARG218A, ARG218D, ARG222A, ARG222D, ARG313A, ARG313D, ARG324A, ARG324D, ARG61A, ARG61D, ASN117A, ASN117D, ASN84A, ASN84D, ASP106A, ASP106D, ASP14A, ASP14D, ASP24A, ASP24D, ASP287A, ASP287D, ASP330A, ASP330D, ASP333A, ASP333D, ASP409A, ASP409D, ASP81A, ASP81D, CYS125A, CYS125D, CYS331A, CYS331D, GLN107A, GLN107D, GLN226A, GLN279A, GLN279D, GLN328A, GLN328D, GLN369A, GLN369D, GLN408A, GLN408D, GLU19A, GLU19D, GLY102A, GLY102D, GLY221A, GLY221D, GLY314A, GLY314D, GLY315A, GLY315D, GLY322A, GLY322D, GLY332A, GLY332D, GLY336A, GLY336D, GLY63A, GLY63D, HIS22A, HIS22D, HIS26A, HIS26D, HIS65A, HIS65D, HIS83A, HIS83D, HIS86A, HIS86D, ILE18A, ILE18D, ILE311A, LEU112A, LEU112D, LEU20A, LEU20D, LEU223D, LEU320A, LEU320D, LEU37A, LEU37D, LYS110A, LYS110D, LYS227A, LYS227D, MET281A, MET281D, MET317A, MET317D, MET326A, MET326D, MET335A, MET335D, PHE113A, PHE113D, PHE8A, PHE8D, PRO15A, PRO15D, PRO213A, PRO213D, PRO312A, PRO7A, PRO7D, SER126A, SER126D, SER21A, SER21D, SER23A, SER23D, SER318A, SER318D, SER327A, SER327D, SER62A, SER62D, THR104A, THR104D, THR321A, THR321D, THR323A, THR323D, TRP116A, TRP116D, TRP319A, TRP319D, TYR17A, TYR17D, TYR325A, TYR325D, VAL10A, VAL10D, VAL225A, VAL225D, VAL229A, VAL316A, VAL316D, VAL334A, VAL334D
• B-C: ALA111B, ALA111C, ALA118B, ALA118C, ALA124B, ALA124C, ALA127B, ALA127C, ALA219B, ALA219C, ALA220B, ALA220C, ALA329B, ALA329C, ALA337B, ALA337C, ALA370B, ALA370C, ARG114B, ARG114C, ARG115B, ARG115C, ARG16B, ARG16C, ARG218B, ARG218C, ARG222B, ARG222C, ARG313B, ARG313C, ARG324B, ARG324C, ARG338C, ARG61C, ASN117B, ASN117C, ASN84B, ASN84C, ASP106B, ASP106C, ASP14B, ASP14C, ASP24B, ASP24C, ASP287B, ASP330B, ASP330C, ASP333B, ASP333C, ASP409B, ASP409C, ASP81B, ASP81C, CYS125B, CYS125C, CYS331B, CYS331C, GLN107B, GLN107C, GLN279B, GLN328B, GLN328C, GLN369B, GLN369C, GLN408B, GLN408C, GLU19B, GLU19C, GLU31C, GLY102B, GLY102C, GLY221B, GLY221C, GLY314B, GLY314C, GLY315B, GLY315C, GLY322B, GLY322C, GLY332B, GLY332C, GLY336B, GLY336C, GLY63B, GLY63C, GLY89B, GLY89C, HIS22B, HIS22C, HIS26B, HIS26C, HIS65B, HIS65C, HIS83B, HIS83C, HIS86B, HIS86C, ILE18B, ILE18C, ILE311B, ILE311C, LEU112B, LEU112C, LEU20B, LEU20C, LEU223B, LEU320B, LEU320C, LEU37B, LEU37C, LYS110B, LYS110C, LYS227B, LYS227C, MET281B, MET281C, MET317B, MET317C, MET326B, MET326C, MET335B, MET335C, PHE113B, PHE113C, PHE8B, PHE8C, PRO15B, PRO15C, PRO213B, PRO213C, PRO6B, PRO6C, PRO90B, PRO90C, SER126B, SER126C, SER21B, SER21C, SER23B, SER23C, SER318B, SER318C, SER327B, SER327C, SER62B, SER62C, THR104B, THR104C, THR321B, THR321C, THR323B, THR323C, TRP116B, TRP116C, TRP319B, TRP319C, TRP407C, TYR17B, TYR17C, TYR325B, TYR325C, VAL10B, VAL10C, VAL225B, VAL225C, VAL229B, VAL229C, VAL277B, VAL316B, VAL316C, VAL334B, VAL334C
• B-D: ALA451B, ALA451D, ALA457B, ALA457D, ARG458B, ARG458D, ARG460B, ARG460D, ASN459B, ASN459D, ASP452B, ASP452D, ASP455B, ASP455D, GLU463B, GLU463D, GLY432B, GLY432D, GLY462B, GLY462D, HIS466B, HIS466D, HIS467B, HIS467D, LEU453B, LEU453D, LEU454B, LEU454D, LEU468B, LEU468D, PRO456B, PRO456D, PRO464B, PRO464D, PRO74B, PRO74D, SER461B, SER461D, TRP465B, TRP465D, VAL434B, VAL434D, VAL436B