3GR6

crystal structure of the staphylococcus aureus enoyl-acyl carrier protein reductase (fabi) in complex with nadp and triclosan

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: G-J
  • Int. Res.: 156
  • Norm. En. per Res.: -5.5278
• 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-D	-73.6483	-147.9272	-601.321	-822.8966	156	22	22	20835	15	41	37
A-G	-37.5753	-25.7878	-154.105	-217.4682	62	6	9	5993	2	17	17
A-J	-82.2923	-36.1639	-423.724	-542.1802	156	21	14	18584	2	32	33
D-G	-80.5197	-28.0289	-394.035	-502.5836	152	30	16	18491	3	35	32
D-J	-84.36	-39.8486	-124.434	-248.6426	57	18	9	5388	3	16	18
G-J	-135.554	-134.4805	-592.301	-862.3355	156	30	22	20699	14	40	36

Interface residues

• A-D: ALA117A, ALA117D, ALA129A, ALA129D, ALA153A, ALA153D, ALA163A, ALA163D, ALA165A, ALA165D, ALA169A, ALA169D, ALA175A, ALA175D, ARG105A, ARG105D, ARG111A, ARG111D, ASN156A, ASN156D, ASN158A, ASN158D, ASN170A, ASN170D, ASP119A, ASP119D, ASP177A, ASP177D, ASP181A, ASP181D, ASP66A, ASP66D, ASP70A, ASP70D, GLN118A, GLN118D, GLN155A, GLN155D, GLN68A, GLN68D, GLU108A, GLU108D, GLU112A, GLU112D, GLU131A, GLU131D, GLU151A, GLU151D, GLU168A, GLU168D, GLU71A, GLU71D, GLU72A, GLU72D, GLY104A, GLY104D, GLY113A, GLY113D, GLY149A, GLY149D, GLY150A, GLY150D, GLY161A, GLY161D, GLY179A, GLY179D, GLY243A, GLY243D, HIS130A, HIS130D, ILE120A, ILE120D, ILE127A, ILE127D, ILE142D, ILE183A, ILE183D, ILE74A, ILE74D, LEU102D, LEU115A, LEU115D, LEU116A, LEU116D, LEU125A, LEU125D, LEU148A, LEU148D, LEU167A, LEU167D, LEU174A, LEU174D, LEU176A, LEU176D, LEU178A, LEU178D, LYS133A, LYS133D, LYS134A, LYS134D, LYS164A, LYS164D, LYS172A, LYS172D, MET160A, MET160D, PHE106A, PHE106D, PHE114A, PHE114D, PHE152A, PHE152D, PRO180A, PRO180D, SER107A, SER107D, SER110A, SER110D, SER121A, SER121D, SER122A, SER122D, SER124A, SER124D, SER166A, SER166D, SER69A, SER69D, THR109A, THR109D, THR126A, THR126D, TYR123A, TYR123D, TYR147A, TYR147D, TYR157A, TYR157D, TYR173A, TYR173D, VAL128A, VAL128D, VAL154A, VAL154D, VAL159A, VAL159D, VAL162A, VAL162D, VAL171A, VAL171D, VAL185A, VAL185D, VAL67A, VAL67D, VAL73A, VAL73D
• A-G: ALA153A, ALA153G, ALA215A, ALA254A, ALA254G, ARG214A, ARG214G, ASN156A, ASN156G, ASN220G, GLN155A, GLN155G, GLU151A, GLU151G, GLU210A, GLU210G, GLU213A, GLU213G, GLY149A, GLY149G, GLY191G, GLY203A, GLY203G, GLY251A, GLY251G, HIS253A, HIS253G, ILE207A, ILE207G, ILE211A, ILE211G, ILE255A, ILE255G, LEU148A, LEU148G, LEU208A, LEU208G, LYS209A, LYS209G, LYS218A, LYS218G, LYS256A, LYS256G, PHE152A, PHE152G, PHE204A, PHE204G, PHE252A, PHE252G, PRO192A, PRO192G, PRO216A, PRO216G, THR206A, THR206G, TYR147A, TYR147G, TYR157A, TYR157G, VAL154A, VAL154G, VAL201G
• A-J: ALA-1J, ALA-2J, ALA0J, ALA169A, ALA169J, ALA175A, ALA175J, ALA187A, ALA187J, ALA190A, ALA215A, ALA215J, ALA230A, ALA230J, ALA231A, ALA231J, ALA254A, ALA254J, ARG184A, ARG184J, ARG214A, ARG214J, ARG219A, ARG219J, ASN182A, ASN182J, ASN186A, ASN186J, ASN220A, ASN220J, ASN245A, ASN245J, ASN3A, ASN3J, ASP177A, ASP177J, ASP181A, ASP181J, ASP222A, ASP222J, ASP236A, ASP236J, ASP249A, ASP249J, ASP29A, GLN30A, GLN30J, GLU168A, GLU168J, GLU213A, GLU213J, GLU225A, GLU225J, GLU244A, GLU244J, GLU5A, GLY140A, GLY140J, GLY179A, GLY179J, GLY191A, GLY191J, GLY227A, GLY227J, GLY23A, GLY240A, GLY240J, GLY243A, GLY243J, GLY251A, GLY251J, GLY32A, HIS247A, HIS247J, HIS253A, HIS253J, ILE183A, ILE183J, ILE188A, ILE188J, ILE246A, ILE246J, ILE255A, ILE255J, LEU-3J, LEU174A, LEU174J, LEU176A, LEU176J, LEU178A, LEU178J, LEU217A, LEU217J, LEU233A, LEU233J, LEU237A, LEU237J, LEU28A, LEU28J, LEU2A, LEU2J, LEU31A, LEU31J, LEU4A, LEU4J, LYS172A, LYS172J, LYS218A, LYS218J, LYS228A, LYS228J, LYS256A, LYS256J, LYS26A, MET1J, PHE252A, PHE252J, PRO180A, PRO180J, PRO216A, PRO216J, SER189A, SER189J, SER235A, SER235J, SER238A, SER238J, SER239A, SER239J, SER250A, SER250J, THR229A, THR229J, THR242A, THR242J, TYR173A, TYR173J, TYR232A, TYR232J, VAL171A, VAL171J, VAL185A, VAL185J, VAL221A, VAL221J, VAL224A, VAL224J, VAL226A, VAL226J, VAL241A, VAL241J, VAL248A, VAL248J, VAL24A, VAL27A, VAL27J
• D-G: ALA-1D, ALA-2D, ALA0D, ALA169D, ALA169G, ALA175D, ALA175G, ALA187G, ALA215D, ALA215G, ALA230D, ALA230G, ALA231D, ALA231G, ALA254D, ALA254G, ARG184D, ARG184G, ARG214D, ARG214G, ARG219D, ARG219G, ASN182D, ASN182G, ASN186D, ASN186G, ASN220D, ASN220G, ASN245D, ASN245G, ASN3D, ASN3G, ASP177D, ASP177G, ASP181D, ASP181G, ASP222D, ASP222G, ASP236D, ASP236G, ASP249D, ASP249G, ASP29G, GLN30G, GLU168D, GLU168G, GLU212G, GLU213D, GLU213G, GLU225D, GLU225G, GLU244D, GLU244G, GLU5G, GLY140D, GLY140G, GLY179D, GLY179G, GLY191D, GLY191G, GLY227D, GLY227G, GLY240D, GLY240G, GLY243D, GLY243G, GLY251D, GLY251G, GLY32G, HIS247D, HIS247G, HIS253D, HIS253G, ILE183D, ILE183G, ILE188D, ILE188G, ILE246D, ILE246G, ILE255D, ILE255G, LEU-3D, LEU174D, LEU174G, LEU176D, LEU176G, LEU178D, LEU178G, LEU217D, LEU217G, LEU233D, LEU233G, LEU237D, LEU237G, LEU28D, LEU28G, LEU2D, LEU31D, LEU31G, LEU4D, LEU4G, LEU55G, LYS172D, LYS172G, LYS218D, LYS218G, LYS228D, LYS228G, LYS256D, LYS256G, LYS26G, MET1D, PHE252D, PHE252G, PRO180D, PRO180G, PRO216D, PRO216G, SER189D, SER189G, SER235D, SER235G, SER238D, SER238G, SER239D, SER239G, SER250D, SER250G, THR229D, THR229G, THR242D, THR242G, TYR173D, TYR173G, TYR232D, TYR232G, VAL171D, VAL171G, VAL185D, VAL185G, VAL221D, VAL221G, VAL224D, VAL224G, VAL226D, VAL226G, VAL241D, VAL241G, VAL248D, VAL248G, VAL27D, VAL27G
• D-J: ALA153D, ALA153J, ALA254D, ALA254J, ARG214D, ARG214J, ASN156D, ASN156J, GLN155D, GLN155J, GLU151D, GLU151J, GLU210D, GLU210J, GLU213D, GLU213J, GLY149D, GLY149J, GLY202J, GLY203D, GLY203J, GLY251D, GLY251J, HIS253D, HIS253J, ILE207D, ILE207J, ILE211D, ILE211J, ILE255D, ILE255J, LEU148D, LEU148J, LEU208D, LEU208J, LYS218D, LYS218J, LYS256D, LYS256J, PHE152D, PHE152J, PHE204J, PHE252D, PHE252J, PRO192D, PRO192J, PRO216D, PRO216J, THR206D, THR206J, TYR147D, TYR147J, TYR157D, TYR157J, VAL154D, VAL154J, VAL201J
• G-J: ALA117G, ALA117J, ALA129G, ALA129J, ALA153G, ALA153J, ALA163G, ALA163J, ALA165G, ALA165J, ALA169G, ALA169J, ALA175G, ALA175J, ARG105G, ARG105J, ARG111G, ARG111J, ASN156G, ASN156J, ASN158G, ASN158J, ASN170G, ASN170J, ASP101G, ASP119G, ASP119J, ASP177G, ASP177J, ASP181G, ASP181J, ASP66G, ASP66J, ASP70G, ASP70J, GLN118G, GLN118J, GLN155G, GLN155J, GLN68G, GLN68J, GLU108G, GLU108J, GLU112G, GLU112J, GLU131G, GLU131J, GLU151G, GLU151J, GLU168G, GLU168J, GLU71G, GLU71J, GLU72G, GLU72J, GLY104G, GLY104J, GLY113G, GLY113J, GLY149G, GLY149J, GLY150G, GLY150J, GLY161G, GLY161J, GLY179G, GLY179J, GLY243G, GLY243J, HIS130G, HIS130J, ILE120G, ILE120J, ILE127G, ILE127J, ILE142G, ILE183G, ILE183J, ILE65G, ILE74G, ILE74J, LEU115G, LEU115J, LEU116G, LEU116J, LEU125G, LEU125J, LEU148G, LEU148J, LEU167G, LEU167J, LEU174G, LEU174J, LEU176G, LEU176J, LEU178G, LEU178J, LYS133G, LYS133J, LYS134J, LYS164G, LYS164J, LYS172G, LYS172J, MET160G, MET160J, PHE106G, PHE106J, PHE114G, PHE114J, PHE152G, PHE152J, PRO180G, PRO180J, SER107G, SER107J, SER110G, SER110J, SER121G, SER121J, SER122G, SER122J, SER124G, SER124J, SER166G, SER166J, SER69G, SER69J, THR109G, THR109J, THR126G, THR126J, TYR123G, TYR123J, TYR147G, TYR147J, TYR157G, TYR157J, TYR173G, TYR173J, VAL128G, VAL128J, VAL154G, VAL154J, VAL159G, VAL159J, VAL162G, VAL162J, VAL171G, VAL171J, VAL185G, VAL185J, VAL67G, VAL67J, VAL73G, VAL73J