3BH3

crystal structure of acetoacetate decarboxylase from chromobacterium violaceum in complex with acetyl acetone schiff base intermediate

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 203
  • Norm. En. per Res.: -4.4373
• 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	-81.282	-93.3064	-726.187	-900.7755	203	19	19	30403	10	52	47
A-C	-10.0267	-16.5383	-105.826	-132.391	50	5	2	4290	2	13	14
A-D	0.0	-17.2542	-105.943	-123.1972	48	3	2	4239	2	12	14
B-C	-29.4161	-0.3545	-94.7804	-124.551	48	7	1	3829	2	16	14
C-D	-11.8793	-16.969	-108.808	-137.6563	49	4	2	4314	2	12	13

Interface residues

• A-B: ALA106A, ALA106B, ALA10A, ALA10B, ALA118A, ALA118B, ALA12A, ALA12B, ALA19A, ALA19B, ALA210A, ALA210B, ALA212A, ALA212B, ALA216A, ALA216B, ALA43A, ALA43B, ALA46A, ALA46B, ALA96A, ALA96B, ARG109A, ARG109B, ARG180A, ARG180B, ARG186A, ARG186B, ARG7A, ARG7B, ARG9A, ARG9B, ASP101A, ASP101B, ASP176A, ASP176B, ASP235A, ASP235B, ASP242A, ASP242B, CYS182A, CYS182B, GLN102A, GLN102B, GLN3A, GLN3B, GLN4A, GLN4B, GLN8A, GLN8B, GLU110A, GLU110B, GLU183A, GLU183B, GLU45A, GLU45B, GLU50A, GLU50B, GLU5A, GLU5B, GLY107A, GLY107B, GLY108A, GLY108B, GLY113A, GLY113B, GLY119A, GLY119B, GLY177A, GLY177B, GLY237A, GLY237B, GLY23A, GLY23B, GLY71A, GLY71B, GLY73A, HIS174A, HIS174B, HIS209A, HIS209B, ILE171A, ILE171B, ILE172A, ILE172B, ILE181A, ILE181B, ILE44A, ILE44B, LEU105A, LEU105B, LEU111A, LEU111B, LEU15A, LEU15B, LEU168A, LEU168B, LEU169A, LEU169B, LEU184A, LEU184B, LEU211A, LEU211B, LEU217B, LEU236A, LEU236B, LEU244A, LEU244B, LEU48A, LEU48B, LEU52A, LEU52B, LEU95A, LEU95B, LEU99A, LEU99B, LYS116A, LYS116B, LYS117A, LYS117B, LYS120A, LYS120B, LYS170A, LYS170B, LYS2A, LYS2B, MET13A, MET13B, MET1A, MET1B, MET97A, MET97B, PHE114A, PHE114B, PHE11A, PHE11B, PHE136A, PHE136B, PHE20A, PHE20B, PHE241A, PHE241B, PHE72A, PHE72B, PHE86A, PHE86B, PHE98A, PHE98B, PRO103A, PRO103B, PRO115A, PRO115B, PRO14A, PRO14B, PRO173A, PRO173B, PRO179A, PRO179B, PRO18A, PRO18B, PRO213A, PRO213B, PRO21A, PRO21B, PRO22A, PRO22B, PRO49A, PRO49B, PRO51A, PRO51B, SER178A, SER178B, SER17A, SER17B, THR16A, THR16B, THR238A, THR238B, THR94A, THR94B, TRP112A, TRP112B, TYR187A, TYR187B, TYR243A, TYR243B, TYR25A, TYR25B, TYR93A, TYR93B, VAL175A, VAL175B, VAL185A, VAL185B, VAL214A, VAL239A, VAL239B, VAL240A, VAL240B, VAL47A, VAL47B, VAL6A, VAL6B
• A-C: ALA118A, ALA200C, ALA210A, ALA212A, ALA215A, ALA225C, ARG122C, ARG140A, ARG140C, ASP128C, GLN127C, GLU124C, GLU205A, GLU205C, GLY132C, GLY137A, GLY144C, GLY147C, GLY202C, HIS126C, HIS207A, HIS207C, HIS209A, ILE141A, ILE35C, LEU130C, LEU204C, LEU206A, LEU206C, LEU211A, LYS117A, LYS120A, MET146C, PHE136A, PRO138A, PRO201C, PRO208A, PRO213A, SER133C, SER203C, THR129C, THR143C, THR145C, TYR148C, TYR150C, VAL125C, VAL131C, VAL139A, VAL219C, VAL222C
• A-D: ALA118D, ALA200A, ALA210D, ALA212D, ALA215D, ALA225A, ARG140A, ARG140D, ASP128A, GLN127A, GLU124A, GLU205A, GLU205D, GLY132A, GLY137D, GLY144A, GLY147A, GLY202A, HIS126A, HIS207A, HIS207D, HIS209D, ILE141D, ILE35A, LEU130A, LEU204A, LEU206A, LEU206D, LEU211D, LYS117D, MET146A, PHE136D, PRO138D, PRO201A, PRO208D, PRO213D, SER133A, SER203A, THR129A, THR143A, THR145A, TYR148A, TYR150A, VAL125A, VAL131A, VAL139D, VAL219A, VAL222A
• B-C: ALA152C, ALA19B, ALA200C, ARG26B, ARG65B, ASP100B, ASP101B, ASP128C, ASP68B, ASP74B, GLN102B, GLN127C, GLU124C, GLU151C, GLY147C, GLY23B, GLY71B, GLY73B, HIS126C, HIS227C, LEU130C, LYS120B, LYS149C, MET66B, PHE20B, PHE27B, PHE72B, PRO103B, PRO104B, PRO18B, PRO201C, PRO21B, PRO22B, PRO24B, PRO67B, SER17B, SER69B, SER76B, THR129C, THR70B, TRP198C, TYR148C, TYR150C, TYR25B, TYR75B, VAL125C, VAL229C, VAL28B
• C-D: ALA118C, ALA200D, ALA210C, ALA212C, ALA215C, ALA225D, ARG140C, ARG140D, ASP128D, GLN127D, GLU124D, GLU205C, GLU205D, GLY132D, GLY137C, GLY144D, GLY147D, GLY202D, HIS126D, HIS207C, HIS207D, HIS209C, ILE141C, ILE35D, LEU130D, LEU204D, LEU206C, LEU206D, LEU211C, LYS117C, MET146D, MET33D, PHE136C, PRO138C, PRO201D, PRO208C, PRO213C, SER133D, SER203D, THR129D, THR143D, THR145D, TYR148D, TYR150D, VAL125D, VAL131D, VAL139C, VAL219D, VAL222D