2QO1

2.6 angstrom crystal structure of the complex between 11- (decyldithiocarbonyloxy)-undecanoic acid and mycobacterium tuberculosis fabh.

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 300
  • Norm. En. per Res.: -3.7427
• Hub Node: A(1)

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	-216.9676	-9.9125	-895.916	-1122.7961	300	48	23	35342	0	30	28

Interface residues

• A-B: ALA-1A, ALA-6A, ALA-6B, ALA100A, ALA100B, ALA110A, ALA110B, ALA113A, ALA113B, ALA118A, ALA118B, ALA121A, ALA121B, ALA122A, ALA122B, ALA123A, ALA123B, ALA131A, ALA131B, ALA179A, ALA179B, ALA186A, ALA186B, ALA188A, ALA188B, ALA199A, ALA199B, ALA227A, ALA227B, ALA230A, ALA230B, ALA231A, ALA231B, ALA299A, ALA299B, ALA306A, ALA306B, ALA311A, ALA311B, ALA51A, ALA51B, ALA90A, ALA90B, ALA91A, ALA91B, ALA95A, ALA95B, ALA96A, ALA96B, ARG127A, ARG127B, ARG190A, ARG190B, ARG1A, ARG1B, ARG202A, ARG202B, ARG206A, ARG206B, ARG226A, ARG226B, ARG234A, ARG234B, ARG261A, ARG316A, ARG316B, ASN201A, ASN201B, ASN81A, ASN81B, ASP107A, ASP107B, ASP124A, ASP124B, ASP182A, ASP182B, ASP187A, ASP187B, ASP192A, ASP192B, ASP194A, ASP194B, ASP229A, ASP229B, ASP236A, ASP239A, ASP239B, ASP297A, ASP297B, ASP47A, ASP47B, ASP74A, ASP74B, CYS112A, CYS112B, GLN172A, GLN172B, GLN185A, GLN185B, GLN191A, GLN191B, GLN200A, GLN200B, GLN237A, GLN237B, GLN313A, GLN313B, GLN86A, GLN86B, GLU-8A, GLU-8B, GLU140A, GLU140B, GLU184A, GLU184B, GLY-2A, GLY102A, GLY102B, GLY105A, GLY105B, GLY111A, GLY111B, GLY114A, GLY114B, GLY116A, GLY120A, GLY120B, GLY128A, GLY128B, GLY129A, GLY129B, GLY130A, GLY130B, GLY173A, GLY173B, GLY175A, GLY175B, GLY180A, GLY180B, GLY183A, GLY183B, GLY202A, GLY202B, GLY232A, GLY232B, GLY296A, GLY296B, GLY305A, GLY305B, GLY307A, GLY307B, GLY4A, GLY4B, GLY75A, GLY75B, GLY99A, GLY99B, HIS83A, HIS83B, ILE-7A, ILE-7B, ILE103A, ILE103B, ILE126A, ILE126B, ILE146A, ILE146B, ILE174A, ILE174B, ILE189A, ILE189B, ILE193A, ILE193B, ILE196A, ILE196B, ILE238A, ILE238B, ILE77A, ILE77B, LEU104A, LEU104B, LEU108A, LEU108B, LEU142A, LEU142B, LEU298A, LEU298B, LEU308A, LEU308B, LEU5B, LEU85A, LEU85B, LYS101A, LYS101B, LYS141A, LYS141B, LYS219B, MET-10A, MET-10B, MET125A, MET125B, MET134A, MET134B, MET228A, MET228B, MET317A, MET317B, MET93A, MET93B, PHE106A, PHE106B, PHE157A, PHE157B, PHE171A, PHE171B, PHE198A, PHE198B, PHE204A, PHE204B, PHE84A, PHE84B, PRO144A, PRO144B, PRO170B, PRO176A, PRO176B, PRO202A, PRO202B, PRO203A, PRO203B, PRO88A, PRO88B, PRO89A, PRO89B, PRO92A, PRO92B, SER-3A, SER-3B, SER109A, SER109B, SER143A, SER143B, SER181A, SER181B, SER202A, SER202B, SER276A, SER276B, SER2A, SER2B, SER309A, SER309B, SER50A, SER97A, SER97B, THR-4A, THR-4B, THR-5A, THR-5B, THR-9A, THR-9B, THR145A, THR145B, THR169B, THR177A, THR177B, THR197A, THR197B, THR79A, THR79B, THR80A, THR80B, THR82A, THR82B, THR87A, THR87B, TRP195A, TRP195B, TYR117A, TYR117B, TYR310A, TYR310B, VAL178A, VAL178B, VAL205A, VAL205B, VAL233A, VAL233B, VAL314A, VAL314B, VAL315A, VAL315B, VAL3A, VAL3B, VAL76A, VAL76B, VAL78A, VAL78B, VAL94A, VAL94B