2GYO

methanethiol-cys 112 inhibition complex of e. coli ketoacyl synthase iii (fabh) and coenzyme a

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 221
  • Norm. En. per Res.: -4.3276
• 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	-172.5714	-16.6804	-767.149	-956.4008	221	35	27	26909	1	37	24

Interface residues

• A-B: ALA105A, ALA105B, ALA109A, ALA109B, ALA110A, ALA110B, ALA111A, ALA111B, ALA113A, ALA113B, ALA118A, ALA118B, ALA122A, ALA122B, ALA130A, ALA130B, ALA143B, ALA181A, ALA181B, ALA194A, ALA194B, ALA277A, ALA277B, ALA45A, ALA45B, ALA46A, ALA46B, ALA79A, ALA79B, ALA83A, ALA83B, ALA86A, ALA86B, ALA90A, ALA90B, ALA91A, ALA91B, ARG144A, ARG144B, ARG196A, ARG196B, ASN193A, ASN193B, ASN198A, ASN198B, ASN201B, ASN48A, ASN48B, ASP107A, ASP107B, ASP123A, ASP123B, ASP140A, ASP140B, ASP147B, ASP182A, ASP182B, ASP195A, ASP195B, CYS103A, CYS103B, CYS112A, CYS112B, CYS146A, CYS146B, CYS92A, CYS92B, GLN124A, GLN124B, GLN93A, GLN93B, GLN95A, GLN95B, GLU187A, GLU187B, GLU219A, GLU219B, GLU49A, GLU49B, GLY102A, GLY102B, GLY114A, GLY114B, GLY129A, GLY129B, GLY183A, GLY183B, GLY186A, GLY186B, GLY305A, GLY305B, GLY306A, GLY306B, GLY307A, GLY307B, GLY311A, GLY311B, GLY74A, GLY74B, GLY99A, GLY99B, HIS178A, HIS178B, HIS180A, HIS180B, HIS204A, HIS204B, HIS85A, HIS85B, ILE100A, ILE100B, ILE203A, ILE203B, ILE223B, ILE76A, ILE76B, ILE94A, ILE94B, LEU119A, LEU119B, LEU142A, LEU142B, LEU179A, LEU179B, LEU188A, LEU188B, LEU189A, LEU189B, LEU191A, LEU191B, LEU205A, LEU205B, LEU75A, LEU75B, LYS101A, LYS101B, LYS127A, LYS127B, MET207A, MET207B, MET97A, MET97B, PHE106A, PHE106B, PHE157A, PHE157B, PHE308A, PHE308B, PHE87A, PHE87B, PRO104A, PRO104B, PRO192A, PRO192B, PRO199A, PRO199B, PRO47A, PRO47B, PRO88A, PRO88B, SER120A, SER120B, SER128A, SER128B, SER184A, SER184B, SER202A, SER202B, SER276A, SER276B, SER82A, SER82B, SER89A, SER89B, SER96A, SER96B, THR116A, THR116B, THR145A, THR145B, THR177A, THR177B, THR190A, THR190B, THR206A, THR206B, THR309A, THR309B, THR50A, THR50B, THR80A, THR80B, THR81A, THR81B, THR84A, THR84B, TRP310A, TRP310B, TYR117A, TYR117B, TYR125A, TYR125B, TYR185A, TYR185B, VAL108A, VAL108B, VAL121A, VAL121B, VAL126A, VAL126B, VAL131A, VAL131B, VAL141A, VAL141B, VAL197A, VAL197B, VAL51B, VAL77A, VAL77B, VAL78A, VAL78B