3OIF

crystal structure of enoyl-acp reductases i (fabi) from b. subtilis (complex with nad and tcl)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 141
  • Norm. En. per Res.: -4.6968
• 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	-77.3819	-96.1826	-452.182	-625.7465	150	12	10	18670	8	42	44
A-C	-15.4621	-4.4803	-97.5385	-117.4808	38	8	7	3778	0	13	8
A-D	-122.7212	-25.154	-531.259	-679.1342	154	38	21	20506	14	31	25
B-C	-124.4169	-32.6303	-505.205	-662.2523	141	33	17	19045	13	29	20
B-D	-14.1943	0.0	-41.2857	-55.48	31	1	6	1944	0	10	8
C-D	-107.013	-110.2644	-433.022	-650.2994	150	27	11	18730	7	41	45

Interface residues

• A-B: ALA170A, ALA170B, ALA176A, ALA176B, ALA177A, ALA177B, ALA216A, ALA216B, ALA231A, ALA231B, ALA232A, ALA232B, ALA32A, ALA32B, ARG185A, ARG185B, ARG215A, ARG215B, ARG219A, ARG219B, ARG220A, ARG220B, ARG240A, ARG240B, ARG258A, ARG27A, ARG27B, ASN183A, ASN183B, ASN187A, ASN187B, ASN246A, ASN246B, ASN2A, ASN2B, ASP169A, ASP178A, ASP178B, ASP229A, ASP229B, ASP237A, ASP237B, ASP250A, ASP250B, GLU182A, GLU182B, GLU214A, GLU225A, GLU225B, GLU226A, GLU226B, GLU245A, GLU245B, GLU31A, GLU31B, GLY140B, GLY141A, GLY141B, GLY180A, GLY180B, GLY192A, GLY192B, GLY228A, GLY228B, GLY241A, GLY241B, GLY244A, GLY244B, GLY252A, GLY252B, HIS248A, HIS248B, HIS254A, HIS254B, ILE184A, ILE184B, ILE189A, ILE189B, ILE242A, ILE242B, ILE255A, ILE255B, LEU175A, LEU175B, LEU179A, LEU179B, LEU218A, LEU218B, LEU234A, LEU234B, LEU247A, LEU247B, LEU29A, LEU29B, LEU5A, LYS173A, LYS173B, LYS181A, LYS181B, MET1A, MET1B, MET238A, MET238B, PHE233A, PHE233B, PHE253A, PHE253B, PHE3A, PHE3B, PRO217A, PRO217B, PRO224A, PRO224B, SER142A, SER142B, SER171B, SER190A, SER190B, SER236A, SER236B, SER239A, SER239B, SER251A, SER251B, SER28A, SER28B, SER4A, SER4B, THR221A, THR221B, THR222A, THR222B, THR223A, THR223B, THR230A, THR230B, THR243A, THR243B, THR256A, THR256B, TYR174A, TYR174B, VAL172A, VAL172B, VAL186A, VAL186B, VAL227A, VAL227B, VAL249A, VAL249B
• A-C: ALA257A, ALA257C, ARG215A, ARG215C, ARG219A, ARG219C, ARG258A, ASP211C, GLU106A, GLU106C, GLU152A, GLU152C, GLY150A, GLY150C, GLY151C, GLY252A, GLY252C, HIS248A, HIS248C, HIS254A, HIS254C, ILE255A, ILE255C, LEU149A, LEU149C, LEU153A, LEU153C, MET155A, MET155C, PHE253A, PHE253C, PRO156A, PRO217A, PRO217C, THR256A, THR256C, VAL154A, VAL154C
• A-D: ALA118A, ALA118D, ALA128A, ALA128D, ALA132A, ALA132D, ALA164A, ALA164D, ALA166A, ALA166D, ALA170A, ALA170D, ALA176A, ALA176D, ALA177A, ALA177D, ALA72A, ALA72D, ARG112A, ARG112D, ARG134A, ARG134D, ARG258A, ASN109A, ASN109D, ASN111A, ASN111D, ASN120A, ASN120D, ASN157A, ASN157D, ASN159A, ASN159D, ASN70A, ASN70D, ASP113A, ASP113D, ASP169A, ASP169D, ASP178A, ASP178D, ASP67A, ASP67D, ASP71A, ASP71D, GLU102A, GLU102D, GLU106A, GLU106D, GLU152A, GLU152D, GLU182A, GLU182D, GLU73A, GLU73D, GLY105A, GLY105D, GLY114A, GLY114D, GLY150A, GLY150D, GLY151A, GLY151D, GLY162A, GLY162D, GLY244A, GLY244D, HIS119A, HIS119D, ILE121A, ILE121D, ILE143A, ILE143D, ILE184A, ILE184D, ILE74A, ILE74D, LEU108A, LEU108D, LEU116A, LEU116D, LEU117A, LEU117D, LEU126A, LEU126D, LEU149A, LEU149D, LEU153A, LEU153D, LEU168A, LEU168D, LEU175A, LEU175D, LEU179A, LEU179D, LYS131A, LYS131D, LYS165A, LYS165D, LYS173A, LYS173D, LYS181A, LYS181D, MET155A, MET155D, MET161A, MET161D, PHE115A, PHE115D, PRO135D, PRO156A, PRO156D, SER122A, SER122D, SER123A, SER123D, SER125A, SER125D, SER167A, SER167D, SER171A, SER171D, THR110A, THR110D, THR127A, THR127D, THR69A, THR69D, TYR107A, TYR107D, TYR124A, TYR124D, TYR148A, TYR148D, TYR158A, TYR158D, TYR174A, TYR174D, VAL129A, VAL129D, VAL130A, VAL130D, VAL154A, VAL154D, VAL160A, VAL160D, VAL163A, VAL163D, VAL172A, VAL172D, VAL186A, VAL186D, VAL68A, VAL68D
• B-C: ALA118B, ALA118C, ALA128B, ALA128C, ALA132B, ALA132C, ALA164B, ALA164C, ALA166B, ALA166C, ALA170B, ALA170C, ALA176B, ALA176C, ALA177B, ALA177C, ALA72B, ALA72C, ARG112B, ARG112C, ARG134B, ARG134C, ASN109B, ASN109C, ASN111B, ASN111C, ASN120B, ASN120C, ASN159B, ASN159C, ASN70B, ASN70C, ASP113B, ASP113C, ASP169B, ASP169C, ASP178B, ASP178C, ASP67B, ASP67C, ASP71B, ASP71C, GLU102C, GLU106B, GLU106C, GLU152C, GLU182B, GLU182C, GLU245B, GLU73B, GLU73C, GLY105B, GLY105C, GLY114B, GLY114C, GLY150C, GLY151C, GLY162B, GLY162C, GLY244B, HIS119B, HIS119C, HIS93B, ILE121B, ILE121C, ILE143B, ILE143C, ILE184B, ILE184C, ILE74B, ILE74C, LEU108B, LEU108C, LEU116B, LEU116C, LEU117B, LEU117C, LEU126B, LEU126C, LEU149C, LEU153C, LEU168B, LEU168C, LEU175B, LEU175C, LEU179B, LEU179C, LYS131B, LYS131C, LYS165B, LYS165C, LYS173B, LYS173C, LYS181B, LYS181C, MET155C, MET161B, MET161C, PHE115B, PHE115C, PRO135B, SER122B, SER122C, SER123B, SER123C, SER125B, SER125C, SER167B, SER167C, SER171B, SER171C, THR110B, THR110C, THR127B, THR127C, THR69B, THR69C, TYR107B, TYR107C, TYR124B, TYR124C, TYR148C, TYR158B, TYR158C, TYR174B, TYR174C, VAL129B, VAL129C, VAL130B, VAL130C, VAL154C, VAL160B, VAL160C, VAL163B, VAL163C, VAL172B, VAL172C, VAL186B, VAL186C, VAL68B, VAL68C
• B-D: ALA257B, ALA257D, ARG215B, ARG215D, ARG219B, ARG219D, ARG258D, ASN159B, ASP211D, GLU106B, GLU106D, GLU152D, GLY150D, GLY252B, HIS254B, HIS254D, ILE208B, ILE212B, ILE255B, LEU149D, LEU153D, MET155D, PHE253B, PHE253D, PRO156D, PRO217B, THR256B, THR256D, TYR148D, TYR158B, VAL154D
• C-D: ALA170D, ALA176C, ALA176D, ALA177C, ALA177D, ALA191D, ALA216C, ALA216D, ALA231C, ALA231D, ALA232C, ALA232D, ALA257C, ALA32C, ALA32D, ARG185C, ARG185D, ARG215C, ARG215D, ARG219C, ARG219D, ARG220C, ARG220D, ARG240C, ARG240D, ARG258D, ARG27C, ARG27D, ASN183C, ASN183D, ASN187C, ASN187D, ASN246C, ASN246D, ASN2C, ASN2D, ASP169C, ASP169D, ASP178C, ASP178D, ASP229C, ASP229D, ASP237C, ASP237D, ASP250C, ASP250D, GLU182C, GLU182D, GLU225C, GLU225D, GLU226C, GLU226D, GLU245C, GLU245D, GLU31C, GLU31D, GLY140C, GLY140D, GLY141C, GLY141D, GLY180C, GLY180D, GLY192C, GLY192D, GLY228C, GLY228D, GLY241C, GLY241D, GLY244C, GLY244D, GLY252C, GLY252D, HIS248C, HIS248D, HIS254C, HIS254D, ILE184C, ILE184D, ILE189C, ILE189D, ILE242C, ILE242D, ILE255C, ILE255D, LEU175C, LEU175D, LEU179C, LEU179D, LEU218C, LEU218D, LEU234C, LEU234D, LEU247C, LEU247D, LEU29C, LEU29D, LEU5C, LYS173C, LYS173D, LYS181C, LYS181D, MET1C, MET1D, MET238C, MET238D, PHE233C, PHE233D, PHE253C, PHE253D, PHE3C, PHE3D, PRO217C, PRO217D, PRO224C, PRO224D, SER142D, SER190C, SER190D, SER236C, SER236D, SER239C, SER239D, SER251C, SER251D, SER28C, SER28D, SER4C, SER4D, THR221C, THR221D, THR222C, THR222D, THR223C, THR223D, THR230C, THR230D, THR243C, THR243D, THR256C, THR256D, TYR174C, TYR174D, VAL172C, VAL172D, VAL186C, VAL186D, VAL227C, VAL227D, VAL249C, VAL249D