3TFT

crystal structure of 7,8-diaminopelargonic acid synthase (bioa) from mycobacterium tuberculosis, pre-reaction complex with a 3,6- dihydropyrid-2-one heterocycle inhibitor

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 389
  • Norm. En. per Res.: -4.656
• 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	-292.7584	-32.2668	-1486.14	-1811.1652	389	61	48	56596	3	54	65

Interface residues

• A-B: ALA100A, ALA100B, ALA101A, ALA101B, ALA104A, ALA104B, ALA131A, ALA131B, ALA132A, ALA132B, ALA135A, ALA135B, ALA15A, ALA15B, ALA164A, ALA164B, ALA183A, ALA183B, ALA19A, ALA19B, ALA226B, ALA257A, ALA257B, ALA284A, ALA284B, ALA293A, ALA293B, ALA294A, ALA294B, ALA299A, ALA299B, ALA302A, ALA302B, ALA307A, ALA307B, ALA309A, ALA309B, ALA310A, ALA310B, ALA312A, ALA312B, ALA321A, ALA321B, ALA325A, ALA325B, ALA38A, ALA38B, ALA40A, ALA40B, ALA41A, ALA41B, ALA67A, ALA67B, ALA79A, ALA79B, ARG102A, ARG102B, ARG140A, ARG140B, ARG148A, ARG148B, ARG149A, ARG30B, ARG400A, ARG400B, ARG85A, ARG85B, ASN322A, ASN322B, ASN88A, ASN88B, ASP109A, ASP109B, ASP116A, ASP116B, ASP122A, ASP122B, ASP160A, ASP160B, ASP17A, ASP17B, ASP180A, ASP180B, ASP59A, ASP59B, ASP77A, ASP77B, CYS168A, CYS297A, CYS297B, CYS326A, CYS326B, GLN12A, GLN12B, GLN137A, GLN137B, GLN185A, GLN78A, GLN78B, GLN83A, GLN83B, GLU129A, GLU129B, GLU334A, GLU98A, GLU98B, GLY124A, GLY124B, GLY146A, GLY146B, GLY159A, GLY159B, GLY172B, GLY173A, GLY173B, GLY18A, GLY18B, GLY282A, GLY282B, GLY287A, GLY287B, GLY288A, GLY288B, GLY29A, GLY29B, GLY308A, GLY308B, GLY311A, GLY311B, GLY316A, GLY316B, GLY43A, GLY43B, GLY70A, GLY70B, GLY72A, GLY72B, GLY7B, GLY93A, GLY93B, GLY94A, GLY94B, HIS175A, HIS175B, HIS20A, HIS20B, HIS23A, HIS23B, HIS303A, HIS303B, HIS315A, HIS315B, HIS42A, HIS42B, HIS71A, HIS71B, HIS73A, HIS73B, HIS89A, HIS89B, HIS97A, HIS97B, ILE13A, ILE13B, ILE14A, ILE14B, ILE256A, ILE256B, ILE278A, ILE28A, ILE28B, ILE305A, ILE305B, ILE49A, ILE49B, LEU103A, LEU103B, LEU106A, LEU106B, LEU107A, LEU107B, LEU115A, LEU115B, LEU136A, LEU136B, LEU150A, LEU150B, LEU163A, LEU163B, LEU177A, LEU177B, LEU182A, LEU182B, LEU21A, LEU21B, LEU285A, LEU285B, LEU290A, LEU290B, LEU292A, LEU292B, LEU296A, LEU296B, LEU313A, LEU313B, LEU324A, LEU324B, LEU385A, LEU385B, LEU393A, LEU393B, LEU399A, LEU399B, LEU46A, LEU46B, LEU48A, LEU48B, LEU76A, LEU76B, LEU80A, LEU80B, LEU84A, LEU84B, LEU8A, LEU8B, LEU95A, LEU95B, LYS105A, LYS105B, LYS133A, LYS133B, LYS147A, LYS147B, LYS283A, LYS283B, MET134A, MET134B, MET165A, MET165B, MET174A, MET174B, MET314A, MET314B, MET320A, MET320B, MET409B, MET61A, MET61B, MET87A, MET87B, MET91A, MET91B, PHE119A, PHE119B, PHE120A, PHE120B, PHE162A, PHE162B, PHE319A, PHE319B, PHE92A, PHE92B, PRO10A, PRO10B, PRO145A, PRO145B, PRO24A, PRO24B, PRO317A, PRO317B, PRO323A, PRO323B, PRO35A, PRO35B, PRO401A, PRO401B, PRO74A, PRO74B, PRO99A, PRO99B, SER121A, SER121B, SER123A, SER123B, SER125A, SER125B, SER127A, SER127B, SER176A, SER176B, SER26A, SER26B, SER27A, SER27B, SER291A, SER291B, SER306A, SER306B, SER34A, SER34B, SER62A, SER62B, SER63A, SER63B, THR117A, THR117B, THR161A, THR161B, THR179A, THR179B, THR286A, THR286B, THR295A, THR295B, THR298A, THR298B, THR304A, THR304B, THR318A, THR318B, THR389A, THR389B, THR47A, THR47B, THR66A, THR66B, THR81A, THR81B, THR82A, THR82B, THR96A, THR96B, THR9A, THR9B, TRP139B, TRP178A, TRP178B, TRP22A, TRP22B, TRP398A, TRP398B, TRP45A, TRP45B, TRP64A, TRP64B, TRP65A, TRP65B, TYR138A, TYR138B, TYR157A, TYR157B, TYR25A, TYR25B, TYR289A, TYR289B, TYR2B, TYR407A, TYR407B, VAL108A, VAL108B, VAL118A, VAL118B, VAL126A, VAL126B, VAL128A, VAL128B, VAL130A, VAL130B, VAL16A, VAL16B, VAL181A, VAL181B, VAL301A, VAL301B, VAL328A, VAL328B, VAL330A, VAL36A, VAL36B, VAL37A, VAL37B, VAL39A, VAL39B, VAL57A, VAL57B, VAL86A, VAL86B, VAL90A, VAL90B