3FDU

crystal structure of a putative enoyl-coa hydratase/isomerase from acinetobacter baumannii

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: D-E
  • Int. Res.: 96
  • Norm. En. per Res.: -3.6681
• 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	-51.1877	7.4937	-302.605	-346.299	102	11	6	12484	0	20	22
A-C	-46.5839	7.3541	-300.833	-340.0628	103	14	5	12586	0	20	21
A-D	0.0	0.0	-0.0158	-0.0158	2	0	0	8	0	0	0
B-C	-54.1542	6.6593	-312.779	-360.2738	105	15	5	12624	0	20	21
C-D	-2.8841	-22.4751	-42.6392	-67.9984	40	0	1	2074	1	19	14
C-E	-43.4547	-13.7848	-113.225	-170.4645	67	8	0	4126	4	52	37
D-E	-58.6353	6.0519	-299.556	-352.1394	96	15	5	12175	0	20	20
D-F	-41.4148	7.0167	-288.232	-322.6301	99	14	5	11997	0	18	21
E-F	-42.5365	6.4739	-304.822	-340.8846	105	8	6	12628	0	22	21

Interface residues

• A-B: ALA127B, ALA153A, ALA161A, ALA161B, ALA166A, ALA167A, ALA173A, ALA181B, ALA184B, ALA202B, ALA207B, ALA211B, ALA218B, ALA235A, ARG241A, ASN188B, ASP128B, ASP223B, CYS230A, GLN126B, GLN155A, GLN160B, GLN183A, GLN183B, GLN215B, GLN240A, GLU150A, GLU168A, GLU179B, GLU189B, GLU234A, GLU236A, GLU246A, GLY146A, GLY152A, GLY162A, GLY162B, GLY185B, HIS164A, HIS204B, HIS222B, HIS233A, ILE109B, ILE110B, ILE123B, ILE140A, ILE190B, ILE227B, ILE237A, LEU108B, LEU124B, LEU125B, LEU129B, LEU145A, LEU147A, LEU156B, LEU157A, LEU157B, LEU169A, LEU170A, LEU182B, LEU186B, LEU205B, LEU208B, LEU210B, LEU213B, LEU219B, LYS106B, LYS159A, LYS159B, LYS165A, LYS174A, LYS175A, LYS214B, LYS217B, LYS221B, MET220B, MET247A, PHE131B, PHE142A, PHE171A, PHE238A, PRO107B, PRO141A, PRO149A, PRO209B, SER105B, SER144A, SER148A, SER154A, SER212B, SER244A, THR172A, THR201B, THR216B, TYR163A, VAL121B, VAL130B, VAL143A, VAL158A, VAL187B, VAL58B
• A-C: ALA127A, ALA153C, ALA161A, ALA161C, ALA166C, ALA167C, ALA173C, ALA184A, ALA202A, ALA207A, ALA211A, ALA218A, ALA235C, ARG241C, ARG57A, ASN188A, ASP128A, ASP223A, CYS230C, GLN126A, GLN155C, GLN160A, GLN183A, GLN183C, GLN215A, GLN226C, GLN240C, GLU150C, GLU168C, GLU189A, GLU234C, GLU236C, GLU246C, GLY146C, GLY152C, GLY162A, GLY162C, GLY185A, HIS164C, HIS204A, HIS222A, HIS233C, ILE109A, ILE110A, ILE123A, ILE140C, ILE190A, ILE227A, ILE237C, LEU108A, LEU124A, LEU125A, LEU129A, LEU145C, LEU147C, LEU156A, LEU157A, LEU157C, LEU169C, LEU170C, LEU182A, LEU186A, LEU205A, LEU208A, LEU210A, LEU213A, LEU219A, LYS106A, LYS159A, LYS159C, LYS165C, LYS174C, LYS175C, LYS214A, LYS217A, LYS221A, MET220A, MET247C, PHE131A, PHE142C, PHE171C, PHE238C, PRO107A, PRO141C, PRO149C, PRO209A, PRO245C, SER105A, SER144C, SER148C, SER154C, SER212A, SER244C, THR172C, THR201A, THR216A, TYR163C, VAL121A, VAL130A, VAL143C, VAL158C, VAL187A, VAL58A
• A-D: GLY87D, HIS204A
• B-C: ALA102C, ALA127C, ALA153B, ALA161B, ALA161C, ALA166B, ALA167B, ALA173B, ALA184C, ALA202C, ALA207C, ALA211C, ALA218C, ALA235B, ARG241B, ARG57C, ASN188C, ASP128C, ASP223C, CYS230B, GLN126C, GLN155B, GLN160C, GLN183B, GLN215C, GLN240B, GLU150B, GLU168B, GLU189C, GLU234B, GLU236B, GLU246B, GLU249B, GLY146B, GLY152B, GLY162B, GLY162C, GLY185C, HIS164B, HIS204C, HIS222C, HIS233B, ILE109C, ILE110C, ILE123C, ILE140B, ILE190C, ILE227C, ILE237B, LEU104C, LEU108C, LEU124C, LEU125C, LEU129C, LEU145B, LEU147B, LEU156B, LEU156C, LEU157B, LEU169B, LEU170B, LEU182C, LEU186C, LEU205C, LEU208C, LEU210C, LEU213C, LEU219C, LEU224C, LYS106C, LYS159B, LYS159C, LYS165B, LYS174B, LYS175B, LYS214C, LYS217C, LYS221C, MET220C, MET247B, PHE131C, PHE142B, PHE171B, PHE238B, PRO107C, PRO141B, PRO149B, PRO209C, PRO245B, SER105C, SER144B, SER148B, SER154B, SER212C, SER244B, THR172B, THR201C, THR216C, TYR163B, VAL121C, VAL130C, VAL143B, VAL158B, VAL187C, VAL58C
• C-D: ALA136C, ALA178C, ALA235D, ALA31C, ALA70C, ALA89D, ARG241D, ASN134C, ASN177C, ASP232D, ASP67C, CYS230D, GLN139C, GLN155D, GLN226D, GLN240D, GLU229D, GLU234D, GLU236D, GLU30C, GLY114C, GLY87D, GLY90D, HIS233D, HIS66C, ILE117C, ILE231D, ILE237D, LEU137C, LYS174C, LYS175C, LYS32C, MET239D, PHE138C, PHE176C, PHE238D, PRO88D, THR135C, THR180C, VAL115C
• C-E: ALA102E, ALA136C, ALA194C, ALA196C, ALA200C, ALA211E, ALA218E, ALA50E, ALA64C, ARG103E, ARG28C, ARG57E, ARG62C, ASN134C, ASN14C, ASN27C, ASN33C, ASN53E, ASP133C, ASP193C, ASP223E, ASP225E, ASP48E, ASP51E, ASP55E, ASP67C, GLN199C, GLN215E, GLN226E, GLN52E, GLU192C, GLU229E, GLU30C, GLU49E, GLU65C, GLY114C, GLY63C, HIS222E, HIS66C, ILE190C, ILE227E, ILE228E, ILE26C, LEU104E, LEU137C, LEU210E, LEU219E, LEU224E, LYS106E, LYS113C, LYS214E, LYS217E, LYS221E, LYS32C, LYS54E, LYS99E, MET220E, PRO29C, SER105E, SER212E, THR135C, THR197C, THR216E, TYR195C, VAL115C, VAL191C, VAL56E
• D-E: ALA127E, ALA153D, ALA161D, ALA161E, ALA166D, ALA167D, ALA173D, ALA184E, ALA207E, ALA211E, ALA218E, ALA235D, ARG241D, ASN188E, ASP128E, ASP223E, CYS230D, GLN126E, GLN155D, GLN160E, GLN183D, GLN183E, GLN215E, GLN226D, GLN240D, GLU150D, GLU168D, GLU189E, GLU234D, GLU236D, GLY146D, GLY152D, GLY162D, GLY162E, GLY185E, HIS164D, HIS204E, HIS222E, HIS233D, ILE109E, ILE110E, ILE123E, ILE140D, ILE190E, ILE227E, ILE237D, LEU108E, LEU124E, LEU125E, LEU129E, LEU145D, LEU147D, LEU156D, LEU156E, LEU157D, LEU169D, LEU170D, LEU182E, LEU186E, LEU205E, LEU208E, LEU210E, LEU213E, LEU219E, LYS106E, LYS159D, LYS159E, LYS165D, LYS174D, LYS214E, LYS217E, LYS221E, MET220E, PHE131E, PHE142D, PHE171D, PHE238D, PRO107E, PRO141D, PRO149D, PRO209E, SER105E, SER144D, SER148D, SER154D, SER212E, THR172D, THR201E, THR216E, TYR163D, VAL121E, VAL130E, VAL143D, VAL158D, VAL187E, VAL58E
• D-F: ALA127D, ALA153F, ALA161D, ALA161F, ALA166F, ALA167F, ALA173F, ALA181D, ALA184D, ALA202D, ALA207D, ALA211D, ALA218D, ALA235F, ARG241F, ASN188D, ASP128D, ASP223D, CYS230F, GLN126D, GLN155F, GLN160D, GLN183D, GLN183F, GLN215D, GLN226F, GLN240F, GLU150F, GLU168F, GLU189D, GLU234F, GLU236F, GLY146F, GLY152F, GLY162D, GLY162F, GLY185D, HIS164F, HIS204D, HIS222D, HIS233F, ILE109D, ILE110D, ILE123D, ILE140F, ILE190D, ILE227D, ILE237F, LEU108D, LEU124D, LEU125D, LEU129D, LEU145F, LEU147F, LEU156D, LEU156F, LEU157D, LEU157F, LEU169F, LEU170F, LEU182D, LEU186D, LEU205D, LEU208D, LEU210D, LEU213D, LEU219D, LYS106D, LYS159D, LYS159F, LYS165F, LYS174F, LYS214D, LYS217D, LYS221D, MET220D, PHE131D, PHE142F, PHE171F, PHE238F, PRO107D, PRO141F, PRO149F, PRO209D, SER105D, SER144F, SER148F, SER154F, SER212D, THR172F, THR201D, THR216D, TYR163F, VAL121D, VAL130D, VAL143F, VAL158F, VAL187D, VAL58D
• E-F: ALA102F, ALA127F, ALA153E, ALA161E, ALA161F, ALA166E, ALA167E, ALA173E, ALA181F, ALA184F, ALA202F, ALA207F, ALA211F, ALA218F, ALA235E, ALA250E, ARG241E, ASN188F, ASP128F, ASP223F, CYS230E, GLN126F, GLN155E, GLN160F, GLN183E, GLN215F, GLN226E, GLN240E, GLU150E, GLU168E, GLU189F, GLU234E, GLU236E, GLU246E, GLU249E, GLY146E, GLY152E, GLY162E, GLY162F, GLY185F, HIS164E, HIS204F, HIS222F, HIS233E, ILE109F, ILE110F, ILE123F, ILE140E, ILE190F, ILE227F, ILE237E, LEU104F, LEU108F, LEU124F, LEU125F, LEU129F, LEU145E, LEU147E, LEU156F, LEU157E, LEU169E, LEU170E, LEU182F, LEU186F, LEU205F, LEU208F, LEU210F, LEU213F, LEU219F, LYS106F, LYS159E, LYS159F, LYS165E, LYS174E, LYS175E, LYS214F, LYS217F, LYS221F, MET220F, MET247E, PHE131F, PHE142E, PHE171E, PHE238E, PRO107F, PRO141E, PRO149E, PRO209F, PRO245E, SER105F, SER144E, SER148E, SER154E, SER212F, SER244E, THR172E, THR201F, THR216F, TYR163E, VAL121F, VAL130F, VAL143E, VAL158E, VAL187F, VAL58F