3IL5

structure of e. faecalis fabh in complex with 2-({4-bromo-3- [(diethylamino)sulfonyl]benzoyl}amino)benzoic acid

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 281
  • Norm. En. per Res.: -4.1655
• 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	-140.5471	-50.7064	-948.309	-1139.5624	275	56	23	36813	1	29	33
A-C	-32.1639	19.9414	-118.642	-130.8645	86	11	0	4716	0	35	35
A-D	0.0	0.0	-0.0032	-0.0032	2	0	0	3	0	0	0
C-D	-143.9808	-59.8462	-966.672	-1170.499	281	63	21	37546	2	33	29

Interface residues

• A-B: ALA102A, ALA102B, ALA105A, ALA105B, ALA108A, ALA108B, ALA110A, ALA110B, ALA115A, ALA115B, ALA116A, ALA116B, ALA123A, ALA123B, ALA127A, ALA127B, ALA159A, ALA159B, ALA186A, ALA186B, ALA192A, ALA192B, ALA193A, ALA193B, ALA212A, ALA212B, ALA84B, ALA96A, ALA96B, ARG135A, ARG135B, ARG190A, ARG190B, ARG48A, ARG48B, ASN181A, ASN181B, ASN201A, ASN201B, ASN21A, ASN21B, ASN280B, ASN55A, ASN55B, ASN91A, ASN91B, ASP112A, ASP112B, ASP152A, ASP152B, ASP164A, ASP164B, ASP187A, ASP187B, ASP58A, ASP58B, ASP79A, ASP79B, ASP89A, ASP89B, CYS117A, CYS117B, CYS22A, CYS22B, CYS97A, CYS97B, GLN100A, GLN100B, GLN185A, GLN185B, GLN189A, GLN189B, GLN207A, GLN207B, GLN211A, GLN211B, GLN217A, GLN217B, GLN27A, GLN27B, GLN53A, GLN53B, GLN98A, GLN98B, GLU107A, GLU107B, GLU128A, GLU128B, GLU145A, GLU145B, GLU182A, GLU182B, GLU202A, GLU202B, GLU54A, GLU54B, GLY101A, GLY101B, GLY104A, GLY104B, GLY119A, GLY119B, GLY134A, GLY134B, GLY188A, GLY188B, GLY197A, GLY197B, GLY208A, GLY208B, GLY313A, GLY313B, GLY314A, GLY314B, GLY315A, GLY315B, GLY319A, GLY319B, HIS209A, HIS209B, ILE103A, ILE103B, ILE113A, ILE113B, ILE200A, ILE200B, ILE50A, ILE50B, ILE81A, ILE81B, LEU124A, LEU130A, LEU130B, LEU132A, LEU132B, LEU151A, LEU151B, LEU180A, LEU180B, LEU184A, LEU184B, LEU194A, LEU194B, LEU216A, LEU216B, LEU238A, LEU238B, LEU28A, LEU28B, LEU316A, LEU316B, LEU321A, LEU321B, LEU322A, LEU322B, LEU82A, LEU82B, LYS129A, LYS129B, LYS149A, LYS149B, LYS183A, LYS183B, LYS210A, LYS210B, LYS214A, LYS214B, MET126A, MET126B, MET150A, MET150B, MET218A, MET218B, MET31A, MET31B, MET32A, MET32B, MET92A, MET92B, PHE109A, PHE109B, PHE111A, PHE111B, PHE147A, PHE147B, PHE162A, PHE162B, PHE179A, PHE179B, PHE205A, PHE205B, PHE80A, PHE80B, PHE90A, PHE90B, PRO204A, PRO204B, PRO88A, PRO88B, PRO93A, PRO93B, SER114A, SER114B, SER118A, SER118B, SER125A, SER125B, SER133A, SER133B, SER148A, SER148B, SER196A, SER196B, SER203A, SER203B, SER213A, SER213B, SER282A, SER282B, SER57A, SER57B, SER94A, SER94B, THR106A, THR106B, THR146A, THR146B, THR154A, THR154B, THR195A, THR195B, THR199A, THR199B, THR215A, THR215B, THR24A, THR24B, THR317A, THR317B, THR52A, THR52B, THR56A, THR56B, THR85A, THR85B, THR87A, THR87B, TRP153A, TRP153B, TRP191A, TRP191B, TRP318A, TRP318B, TYR122A, TYR122B, TYR136A, TYR136B, TYR198A, TYR198B, TYR206A, TYR206B, VAL131A, VAL131B, VAL23A, VAL23B, VAL51A, VAL51B, VAL83A, VAL83B, VAL86A, VAL86B, VAL95A, VAL95B, VAL99A, VAL99B
• A-C: ALA159A, ALA159C, ALA192A, ALA193A, ALA193C, ALA212A, ALA212C, ARG156A, ARG156C, ARG190A, ARG190C, ARG221A, ARG221C, ARG42A, ARG42C, ASP152A, ASP152C, ASP155A, ASP155C, ASP187C, ASP225A, ASP225C, ASP33A, ASP33C, ASP36A, ASP36C, GLN189A, GLN189C, GLN207A, GLN211A, GLN211C, GLN217A, GLN217C, GLU219A, GLU219C, GLU30A, GLU30C, GLU37A, GLU37C, GLY208A, GLY220C, HIS209A, HIS209C, ILE200A, ILE200C, ILE223A, ILE223C, ILE39A, ILE39C, LEU28A, LEU28C, LYS210A, LYS210C, LYS214A, LYS229A, LYS229C, MET31A, MET31C, MET32A, MET32C, PHE224C, PHE226A, PHE226C, SER157A, SER157C, SER213A, SER213C, SER222A, SER222C, SER29A, SER29C, SER35A, SER35C, SER41C, THR154A, THR154C, THR215A, THR34A, THR34C, TRP153A, TRP153C, TRP38A, TRP38C, TYR198A, VAL160A, VAL160C
• A-D: HIS209A, THR106D
• C-D: ALA102C, ALA102D, ALA105C, ALA105D, ALA108C, ALA108D, ALA110C, ALA110D, ALA115C, ALA115D, ALA116C, ALA116D, ALA123C, ALA123D, ALA127C, ALA127D, ALA159C, ALA159D, ALA186C, ALA186D, ALA192C, ALA192D, ALA193C, ALA193D, ALA212C, ALA212D, ALA96C, ALA96D, ARG135C, ARG135D, ARG190C, ARG190D, ARG48C, ARG48D, ASN181C, ASN181D, ASN201C, ASN201D, ASN21C, ASN21D, ASN234C, ASN280C, ASN280D, ASN55C, ASN55D, ASN7C, ASN7D, ASN91C, ASN91D, ASP112C, ASP112D, ASP152C, ASP152D, ASP164C, ASP164D, ASP187C, ASP187D, ASP58C, ASP58D, ASP79C, ASP79D, ASP89C, ASP89D, CYS117C, CYS117D, CYS22C, CYS22D, CYS97C, CYS97D, GLN100C, GLN100D, GLN185C, GLN185D, GLN189C, GLN189D, GLN207C, GLN207D, GLN211C, GLN211D, GLN217C, GLN217D, GLN27C, GLN27D, GLN53C, GLN53D, GLN98C, GLN98D, GLU107C, GLU107D, GLU128C, GLU128D, GLU145C, GLU145D, GLU182C, GLU182D, GLU202C, GLU202D, GLU20C, GLU54C, GLU54D, GLY101C, GLY101D, GLY104C, GLY104D, GLY119C, GLY119D, GLY134C, GLY134D, GLY188C, GLY188D, GLY197C, GLY197D, GLY208C, GLY208D, GLY313C, GLY313D, GLY314C, GLY314D, GLY315C, GLY315D, GLY319C, GLY319D, HIS209C, HIS209D, ILE103C, ILE103D, ILE113C, ILE113D, ILE200C, ILE200D, ILE223D, ILE50C, ILE50D, ILE81C, ILE81D, LEU130C, LEU130D, LEU132C, LEU132D, LEU151C, LEU151D, LEU180C, LEU180D, LEU184C, LEU184D, LEU194C, LEU194D, LEU216C, LEU216D, LEU238C, LEU238D, LEU28C, LEU28D, LEU316C, LEU316D, LEU321C, LEU321D, LEU322C, LEU322D, LEU82C, LEU82D, LYS129C, LYS129D, LYS149C, LYS149D, LYS183C, LYS183D, LYS210C, LYS210D, LYS214C, LYS214D, MET126C, MET126D, MET150C, MET150D, MET218C, MET218D, MET31C, MET31D, MET32C, MET32D, MET92C, MET92D, PHE109C, PHE109D, PHE111C, PHE111D, PHE147C, PHE147D, PHE162C, PHE162D, PHE179C, PHE179D, PHE205C, PHE205D, PHE80C, PHE80D, PHE90C, PHE90D, PRO204C, PRO204D, PRO88C, PRO88D, PRO93C, PRO93D, SER114C, SER114D, SER118C, SER118D, SER125C, SER125D, SER133C, SER133D, SER148C, SER148D, SER196C, SER196D, SER203C, SER203D, SER213C, SER213D, SER282C, SER282D, SER320C, SER57C, SER57D, SER94C, SER94D, THR106C, THR106D, THR146C, THR146D, THR154C, THR154D, THR195C, THR195D, THR199C, THR199D, THR215C, THR215D, THR24C, THR24D, THR317C, THR317D, THR52C, THR52D, THR56C, THR56D, THR85C, THR85D, THR87C, THR87D, TRP153C, TRP153D, TRP191C, TRP191D, TRP318C, TRP318D, TYR122C, TYR122D, TYR136C, TYR136D, TYR198C, TYR198D, TYR206C, TYR206D, VAL131C, VAL131D, VAL160C, VAL23C, VAL23D, VAL51C, VAL51D, VAL83C, VAL83D, VAL86C, VAL86D, VAL95C, VAL95D, VAL99C, VAL99D