3GK3

crystal structure of acetoacetyl-coa reductase from burkholderia pseudomallei 1710b

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 149
  • Norm. En. per Res.: -4.2019
• 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	-88.3674	-16.0334	-521.684	-626.0849	149	12	13	18777	2	31	46
A-C	-19.9602	6.1578	-34.2497	-48.0521	19	2	0	1252	0	0	4
A-D	-50.4723	-45.5845	-426.141	-522.1978	141	8	14	15906	6	21	24
B-C	-55.0057	-43.9248	-431.138	-530.0685	142	9	15	16333	6	21	24
B-D	-27.7506	6.8525	-40.3052	-61.2033	21	2	0	1347	0	0	4
C-D	-120.1709	8.3044	-509.867	-621.7334	153	30	13	19021	3	32	46

Interface residues

• A-B: ALA108B, ALA116A, ALA116B, ALA126A, ALA126B, ALA148A, ALA148B, ALA152A, ALA152B, ALA155A, ALA155B, ALA157A, ALA157B, ALA159A, ALA159B, ALA169A, ALA169B, ALA173B, ALA96A, ALA96B, ARG111A, ARG111B, ARG146A, ARG146B, ARG175A, ARG175B, ASN119A, ASN119B, ASN143A, ASN143B, ASN153A, ASN153B, ASP105A, ASP105B, ASP107A, ASP107B, ASP113A, ASP113B, ASP115A, ASP115B, GLN123A, GLN123B, GLN151A, GLN151B, GLU130A, GLU130B, GLU171A, GLU171B, GLU67A, GLU67B, GLY104A, GLY104B, GLY127A, GLY127B, GLY144A, GLY144B, GLY147A, GLY147B, GLY150A, GLY150B, GLY160A, GLY160B, GLY163A, GLY163B, GLY236A, GLY236B, HIS162A, HIS162B, HIS246A, HIS246B, ILE125A, ILE125B, ILE136A, ILE136B, ILE161A, ILE161B, ILE177A, ILE177B, LEU114A, LEU114B, LEU168A, LEU168B, LEU170A, LEU170B, LEU86A, LEU86B, LYS100A, LYS100B, LYS103A, LYS103B, LYS122A, LYS122B, LYS158A, LYS158B, LYS166A, LYS166B, LYS174B, MET101A, MET101B, MET110A, MET110B, MET117A, MET117B, MET128A, MET128B, MET99A, MET99B, PHE118A, PHE118B, PHE124A, PHE124B, PHE149A, PHE149B, PHE164A, PHE164B, PHE66A, PHE66B, PHE98A, PHE98B, SER145A, SER145B, SER156A, SER156B, SER248A, SER248B, THR102A, THR102B, THR112B, THR121A, THR121B, THR165A, THR165B, THR167A, THR167B, THR172A, THR172B, THR97A, THR97B, TRP106A, TRP106B, TYR154A, TYR154B, VAL109B, VAL120A, VAL120B, VAL129A, VAL129B, VAL142A, VAL142B
• A-C: ALA159C, ARG146A, ARG146C, GLY144A, GLY144C, GLY147A, GLY147C, GLY244A, HIS246A, HIS246C, MET245A, MET247A, MET247C, PHE149A, PRO209C, SER145A, SER145C, SER248A, SER248C
• A-D: ALA169A, ALA169D, ALA173A, ALA173D, ALA188A, ALA188D, ALA220A, ALA220D, ALA221A, ALA221D, ALA224A, ALA224D, ALA231A, ALA231D, ALA237A, ALA237D, ALA240A, ALA240D, ARG135A, ARG135D, ARG175A, ARG175D, ARG212A, ARG212D, ARG215A, ARG215D, ARG23A, ARG23D, ASN180A, ASN180D, ASN242A, ASN242D, ASP217A, ASP217D, ASP229A, ASP229D, ASP230A, ASP230D, ASP238A, ASP238D, GLN207A, GLN207D, GLU171A, GLU171D, GLU218A, GLU218D, GLY163A, GLY163D, GLY176A, GLY176D, GLY185A, GLY185D, GLY211A, GLY211D, GLY214A, GLY214D, GLY232A, GLY232D, GLY236A, GLY236D, GLY243A, GLY243D, GLY244A, GLY244D, HIS162A, HIS162D, HIS246A, HIS246D, ILE177A, ILE177D, ILE204A, ILE204D, ILE208A, ILE208D, ILE223A, ILE223D, ILE241A, ILE241D, LEU168A, LEU168D, LEU170A, LEU170D, LEU187A, LEU187D, LEU205A, LEU205D, LEU213A, LEU213D, LEU222A, LEU222D, LEU226A, LEU226D, LEU239A, LEU239D, LYS166A, LYS166D, LYS174A, LYS174D, MET245A, MET245D, MET247A, MET247D, PHE225A, PHE225D, PHE233A, PHE233D, PRO184A, PRO184D, PRO206A, PRO209A, PRO209D, SER183A, SER183D, SER228A, SER228D, SER248A, SER248D, THR165A, THR165D, THR167A, THR167D, THR172A, THR172D, THR178A, THR178D, THR235A, THR235D, TYR186A, TYR186D, VAL142A, VAL142D, VAL179A, VAL179D, VAL182A, VAL182D, VAL210A, VAL210D, VAL219A, VAL219D, VAL234A, VAL234D
• B-C: ALA169B, ALA169C, ALA173B, ALA173C, ALA188B, ALA188C, ALA220B, ALA220C, ALA221B, ALA221C, ALA224B, ALA224C, ALA231B, ALA231C, ALA237B, ALA237C, ALA240B, ALA240C, ARG135B, ARG135C, ARG175B, ARG175C, ARG212B, ARG212C, ARG215B, ARG215C, ARG23B, ARG23C, ASN180B, ASN180C, ASN242B, ASN242C, ASP217B, ASP217C, ASP229B, ASP229C, ASP230B, ASP230C, ASP238B, ASP238C, GLN207B, GLN207C, GLU171B, GLU171C, GLU218B, GLU218C, GLY163B, GLY163C, GLY176B, GLY176C, GLY185B, GLY185C, GLY211B, GLY211C, GLY214B, GLY214C, GLY232B, GLY232C, GLY236B, GLY236C, GLY243B, GLY243C, GLY244B, GLY244C, HIS162B, HIS162C, HIS246B, HIS246C, ILE177B, ILE177C, ILE204B, ILE208B, ILE208C, ILE223B, ILE223C, ILE241B, ILE241C, LEU168B, LEU168C, LEU170B, LEU170C, LEU187B, LEU187C, LEU205B, LEU205C, LEU213B, LEU213C, LEU222B, LEU222C, LEU226B, LEU226C, LEU239B, LEU239C, LYS166B, LYS166C, LYS174B, LYS174C, MET245B, MET245C, MET247B, MET247C, PHE225B, PHE225C, PHE233B, PHE233C, PRO184B, PRO184C, PRO206B, PRO206C, PRO209B, PRO209C, PRO216B, SER183B, SER183C, SER228B, SER228C, SER248B, SER248C, THR165B, THR165C, THR167B, THR167C, THR172B, THR172C, THR178B, THR178C, THR235B, THR235C, TYR186B, TYR186C, VAL142B, VAL142C, VAL179B, VAL179C, VAL182B, VAL182C, VAL210B, VAL210C, VAL219B, VAL219C, VAL234B, VAL234C
• B-D: ALA159D, ARG146B, ARG146D, GLY144B, GLY144D, GLY147B, GLY147D, GLY244B, GLY244D, HIS246B, HIS246D, MET245B, MET245D, MET247B, MET247D, SER145B, SER145D, SER248B, SER248D, VAL142B, VAL142D
• C-D: ALA108D, ALA116C, ALA116D, ALA126C, ALA126D, ALA148C, ALA148D, ALA152C, ALA152D, ALA155C, ALA155D, ALA157C, ALA157D, ALA159C, ALA159D, ALA169C, ALA169D, ALA173C, ALA173D, ALA96C, ALA96D, ARG111C, ARG111D, ARG132C, ARG132D, ARG146C, ARG146D, ARG175C, ARG175D, ASN119C, ASN119D, ASN143C, ASN143D, ASN153C, ASN153D, ASP105C, ASP105D, ASP107C, ASP107D, ASP113C, ASP113D, ASP115C, ASP115D, GLN123C, GLN123D, GLN151C, GLN151D, GLU130C, GLU130D, GLU171C, GLU171D, GLU67C, GLU67D, GLY104C, GLY104D, GLY127C, GLY127D, GLY144C, GLY144D, GLY147C, GLY147D, GLY150C, GLY150D, GLY160C, GLY160D, GLY163C, GLY163D, GLY236C, GLY236D, HIS162C, HIS162D, HIS246C, HIS246D, ILE125C, ILE125D, ILE136C, ILE136D, ILE161C, ILE161D, ILE177C, ILE177D, LEU114C, LEU114D, LEU168C, LEU168D, LEU170C, LEU170D, LEU86C, LEU86D, LYS100C, LYS100D, LYS103C, LYS103D, LYS122C, LYS122D, LYS158C, LYS158D, LYS166C, LYS166D, LYS174C, LYS174D, MET101C, MET101D, MET110C, MET110D, MET117C, MET117D, MET128C, MET128D, MET99C, MET99D, PHE118C, PHE118D, PHE124C, PHE124D, PHE149C, PHE149D, PHE164C, PHE164D, PHE66C, PHE66D, PHE98C, PHE98D, SER145C, SER145D, SER156C, SER156D, SER248C, SER248D, THR102C, THR102D, THR112D, THR121C, THR121D, THR165C, THR165D, THR167C, THR167D, THR172C, THR172D, THR97C, THR97D, TRP106C, TRP106D, TYR154C, TYR154D, VAL109D, VAL120C, VAL120D, VAL129C, VAL129D, VAL142C, VAL142D