3O0K

crystal structure of aldo/keto reductase from brucella melitensis

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 54
  • Norm. En. per Res.: -2.8113
• Hub Node: A(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-B	-40.4898	3.2708	-114.591	-151.81	54	8	0	4449	0	13	8
A-D	-6.7685	35.5143	-176.387	-147.6412	103	5	0	6701	0	24	16
B-C	0.0	26.2848	-206.173	-179.8882	102	5	1	7296	0	22	15

Interface residues

• A-B: ALA202B, ARG237A, ARG237B, ASN244B, ASN268A, ASN268B, ASN28B, ASN31B, ASP200B, ASP264A, ASP264B, GLN35A, GLN35B, GLU241A, GLU241B, GLY197B, GLY243B, GLY269B, GLY30B, HIS227A, HIS227B, HIS239B, HIS32B, ILE19A, ILE240A, ILE240B, ILE245B, ILE262B, ILE33B, LEU267A, LEU27B, LYS226A, LYS26B, MET18A, MET20A, PHE263A, PHE263B, PHE265A, PHE265B, PRO23A, PRO23B, PRO34B, SER17A, THR203B, THR21A, THR21B, THR242B, THR24A, THR24B, THR266A, THR266B, VAL22A, VAL22B, VAL25B
• A-D: ALA163A, ALA163D, ALA66D, ARG161A, ARG161D, ARG255A, ARG255D, ASN159A, ASN159D, ASN45A, ASN45D, ASN71D, ASN97A, ASN97D, ASP134A, ASP164A, ASP164D, ASP46A, ASP46D, ASP99A, ASP99D, GLN100A, GLN100D, GLN186A, GLN186D, GLN189A, GLN189D, GLN211A, GLN42A, GLN42D, GLU182A, GLU182D, GLU47A, GLU47D, GLY210A, GLY210D, GLY212A, GLY70A, GLY70D, HIS127A, HIS127D, HIS184A, HIS184D, ILE251A, ILE251D, ILE43A, ILE43D, ILE68A, ILE68D, LEU135A, LEU135D, LEU183A, LEU183D, LEU192A, LEU192D, LYS107A, LYS107D, LYS115A, LYS115D, LYS133A, LYS133D, LYS213D, LYS249A, LYS249D, MET130A, MET130D, PHE136A, PHE136D, PHE160A, PHE160D, PHE187A, PHE187D, PRO129A, PRO129D, PRO131A, PRO131D, SER132A, SER132D, SER158A, SER158D, SER207A, SER207D, SER44A, SER44D, SER98A, SER98D, THR111A, THR111D, THR162A, THR162D, THR252A, THR252D, TRP128A, TRP128D, TRP206A, TRP206D, TRP41A, TRP41D, TRP96A, TRP96D, TYR69A, TYR69D, VAL40D
• B-C: ALA163C, ALA66C, ARG161B, ARG161C, ARG167B, ARG167C, ARG255B, ASN159B, ASN159C, ASN45B, ASN45C, ASN71B, ASN71C, ASN97B, ASN97C, ASP134B, ASP164B, ASP164C, ASP46B, ASP99B, ASP99C, GLN100B, GLN100C, GLN186B, GLN186C, GLN189B, GLN189C, GLN42B, GLN42C, GLU182B, GLU182C, GLU191B, GLU47B, GLU47C, GLY210B, GLY210C, GLY39C, GLY70C, HIS127B, HIS127C, HIS184B, HIS184C, ILE181B, ILE251B, ILE251C, ILE43B, ILE43C, ILE68B, ILE68C, LEU135B, LEU135C, LEU183B, LEU183C, LEU192B, LEU192C, LYS107C, LYS115B, LYS115C, LYS133B, LYS133C, LYS249B, LYS249C, MET130B, MET130C, PHE136B, PHE136C, PHE160B, PHE160C, PHE187B, PHE187C, PRO129B, PRO129C, PRO131B, PRO131C, SER132B, SER132C, SER158B, SER158C, SER207B, SER207C, SER250B, SER44B, SER44C, SER98B, SER98C, THR162B, THR162C, THR252B, THR252C, THR65C, THR67C, TRP128B, TRP128C, TRP206B, TRP206C, TRP41B, TRP41C, TRP96B, TRP96C, TYR69B, TYR69C, VAL40C