3S89

crystal structure of a hypothetical acyl-coa ligase (bt_0428) from bacteroides thetaiotaomicron vpi-5482 at 2.41 a resolution

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 159
  • Norm. En. per Res.: -3.8377
• 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	-59.4887	-72.3423	-452.12	-583.951	164	18	11	18562	4	47	53
A-D	0.0	-11.4007	-133.472	-144.8727	65	2	5	5539	0	33	41
B-C	0.0	-13.7471	-144.139	-157.8861	59	6	5	5968	0	34	40
B-D	0.0	0.0	-0.2053	-0.2053	11	0	0	69	0	7	8
C-D	-69.9747	-79.8554	-460.367	-610.1971	159	14	11	18636	4	46	55

Interface residues

• A-B: ALA151A, ALA151B, ALA161A, ALA161B, ALA162A, ALA162B, ALA163A, ALA163B, ARG127A, ARG127B, ARG153A, ARG153B, ARG168A, ARG168B, ARG190B, ARG398A, ARG85A, ARG85B, ARG89A, ARG89B, ASN134A, ASN134B, ASN165A, ASN165B, ASN99A, ASN99B, ASP130A, ASP130B, ASP175A, ASP175B, ASP395A, ASP402A, ASP82A, ASP82B, ASP86A, ASP86B, CYS156A, CYS156B, GLN107A, GLN107B, GLN133A, GLN133B, GLN148A, GLN148B, GLN169B, GLN351A, GLN399A, GLU152A, GLU152B, GLU197B, GLU198B, GLU403A, GLY137A, GLY137B, GLY139A, GLY139B, GLY144A, GLY144B, GLY150A, GLY150B, GLY155A, GLY155B, GLY164B, GLY87A, GLY87B, GLY95A, GLY98A, GLY98B, HIS105A, HIS105B, HIS91A, HIS91B, ILE103A, ILE103B, ILE170B, ILE348A, ILE404A, ILE90A, ILE90B, LEU110A, LEU110B, LEU145A, LEU145B, LEU154A, LEU154B, LEU157A, LEU157B, LEU400A, LEU405A, LYS128A, LYS128B, LYS167B, LYS171A, LYS171B, LYS177A, LYS177B, LYS401A, LYS84A, LYS84B, PHE132A, PHE132B, PHE141A, PHE141B, PHE172A, PHE172B, PHE176A, PHE176B, PHE352A, PHE76A, PHE76B, PRO100A, PRO100B, PRO160A, PRO160B, PRO75A, PRO75B, SER106A, SER106B, SER136A, SER136B, SER166B, SER174A, SER174B, SER92A, SER92B, SER93A, SER93B, SER94A, SER94B, THR101A, THR101B, THR129A, THR129B, THR142A, THR142B, THR158A, THR158B, THR178A, THR178B, THR179A, THR179B, THR96A, THR97A, TRP113A, TRP113B, TYR138A, TYR138B, TYR149A, TYR149B, TYR74A, TYR74B, VAL102A, VAL102B, VAL104A, VAL104B, VAL131A, VAL131B, VAL159A, VAL159B, VAL194B, VAL79A, VAL79B, VAL88A, VAL88B
• A-D: ARG168A, ARG190A, ARG393A, ARG393D, ARG394A, ARG394D, ASN165A, ASN367D, ASN368D, ASN385A, ASN385D, ASP370D, ASP384A, ASP384D, GLN169A, GLN369D, GLU197A, GLU198A, GLU377D, GLU388A, GLU388D, GLU390A, GLU390D, ILE170A, ILE373A, ILE373D, ILE387A, ILE387D, ILE392A, ILE392D, ILE396A, ILE397A, ILE397D, LEU378A, LEU378D, LEU389A, LEU389D, LEU412A, LEU412D, LYS167A, LYS171A, LYS336D, LYS391A, LYS391D, LYS409A, LYS409D, LYS411A, LYS411D, LYS414A, LYS414D, LYS415A, LYS415D, SER166A, SER382D, SER417D, THR365D, THR383D, TYR386A, TYR386D, VAL366D, VAL376D, VAL410A, VAL410D, VAL413A, VAL413D
• B-C: ARG393B, ARG393C, ARG394B, ARG394C, ASN165C, ASN385B, ASN385C, ASP370B, ASP380C, ASP384B, ASP384C, GLU377B, GLU377C, GLU388B, GLU388C, GLU390B, GLU390C, ILE373C, ILE387B, ILE387C, ILE392B, ILE392C, ILE396B, ILE397B, ILE397C, LEU378B, LEU378C, LEU381C, LEU389B, LEU389C, LEU412B, LEU412C, LYS167C, LYS336B, LYS391B, LYS391C, LYS409B, LYS409C, LYS411B, LYS411C, LYS414B, LYS414C, LYS415B, LYS415C, SER382B, SER382C, SER417B, SER417C, THR383B, THR383C, TYR386B, TYR386C, VAL366B, VAL376B, VAL376C, VAL410B, VAL410C, VAL413B, VAL413C
• B-D: ASN367D, ASN368D, ASP433D, GLU422B, LEU431B, LEU431D, LYS429B, LYS429D, PHE141B, PRO100B, THR97B
• C-D: ALA151C, ALA151D, ALA161C, ALA161D, ALA162C, ALA162D, ALA163C, ALA163D, ARG127C, ARG127D, ARG153C, ARG153D, ARG168C, ARG168D, ARG190D, ARG398C, ARG85C, ARG85D, ARG89C, ARG89D, ASN134C, ASN134D, ASN165D, ASN99C, ASN99D, ASP130C, ASP130D, ASP175C, ASP175D, ASP395C, ASP402C, ASP82C, ASP82D, ASP86C, ASP86D, CYS156C, CYS156D, GLN107C, GLN107D, GLN133C, GLN133D, GLN148C, GLN148D, GLN169D, GLN344C, GLN351C, GLN399C, GLU152C, GLU152D, GLU198D, GLU403C, GLY137C, GLY137D, GLY139C, GLY139D, GLY144C, GLY144D, GLY155C, GLY155D, GLY164D, GLY87C, GLY87D, GLY95C, GLY98C, HIS105C, HIS105D, HIS91C, HIS91D, ILE103C, ILE103D, ILE170D, ILE348C, ILE404C, ILE90C, ILE90D, LEU110C, LEU110D, LEU145C, LEU145D, LEU154C, LEU154D, LEU157C, LEU157D, LEU400C, LEU405C, LYS128C, LYS128D, LYS167D, LYS171C, LYS171D, LYS177C, LYS177D, LYS401C, LYS84C, LYS84D, PHE132C, PHE132D, PHE141C, PHE141D, PHE172C, PHE172D, PHE176C, PHE176D, PHE352C, PHE76C, PHE76D, PRO100C, PRO100D, PRO160C, PRO160D, PRO75C, PRO75D, SER106C, SER106D, SER136C, SER136D, SER166D, SER174C, SER174D, SER92C, SER92D, SER93C, SER94C, SER94D, THR101C, THR101D, THR129C, THR129D, THR142C, THR142D, THR158C, THR158D, THR178C, THR178D, THR179C, THR179D, THR240C, THR96C, THR97C, TRP113C, TRP113D, TYR138C, TYR138D, TYR149C, TYR149D, TYR74C, TYR74D, VAL102C, VAL102D, VAL104C, VAL104D, VAL131C, VAL131D, VAL159C, VAL159D, VAL79C, VAL79D, VAL88C, VAL88D