3HHD

structure of the human fatty acid synthase ks-mat didomain as a framework for inhibitor design.

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 255
  • Norm. En. per Res.: -3.5572
• 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	-6.3327	-45.1133	-57.1314	-108.5775	84	1	2	3477	2	50	42
A-C	0.0	0.0	-0.1958	-0.1958	9	0	0	53	0	3	3
A-D	-98.9289	18.9119	-781.985	-862.002	254	31	17	31687	0	50	41
B-C	-117.8986	19.3925	-808.579	-907.0851	255	28	17	31768	0	49	42
B-D	0.0	0.0	-0.3115	-0.3115	9	0	0	74	0	5	4

Interface residues

• A-B: ALA42A, ALA769A, ALA769B, ALA841A, ALA841B, ARG38A, ARG477A, ARG477B, ARG49A, ARG59A, ARG59B, ARG773A, ARG773B, ARG790A, ARG790B, ASP123A, ASP123B, ASP37A, ASP37B, ASP56A, ASP56B, ASP647A, ASP647B, ASP837A, ASP837B, GLN435A, GLN435B, GLN483A, GLN483B, GLN484A, GLN484B, GLU125A, GLU125B, GLU432A, GLU432B, GLU476A, GLU476B, GLU481A, GLU481B, GLU848A, GLU848B, GLY478A, GLY478B, GLY479B, HIS73A, HIS73B, HIS838A, HIS838B, LEU840A, LEU840B, LYS41A, LYS41B, LYS70A, LYS70B, LYS772A, LYS772B, LYS786A, LYS786B, PHE467A, PHE467B, PHE795A, PHE795B, PRO431A, PRO431B, PRO480A, PRO480B, PRO777A, PRO777B, SER58A, SER58B, SER778A, SER839A, SER839B, THR126A, THR126B, THR430A, THR430B, THR648A, THR648B, VAL482A, VAL482B, VAL485A, VAL485B, VAL770A
• A-C: ALA42C, ALA769A, ARG666A, ASN852C, GLY669A, GLY853C, LEU44C, LYS41C, PHE671A
• A-D: ALA119A, ALA119D, ALA138A, ALA138D, ALA141A, ALA141D, ALA156A, ALA156D, ALA160A, ALA160D, ALA167A, ALA167D, ALA174A, ALA174D, ALA249A, ARG101A, ARG101D, ARG122A, ARG122D, ARG137A, ARG137D, ARG143A, ARG143D, ARG151A, ARG151D, ARG202A, ARG202D, ARG224A, ARG224D, ASN142A, ASN142D, ASN170A, ASN170D, ASN195A, ASN195D, ASN252A, ASN252D, ASN399A, ASN399D, ASN852A, ASN852D, ASP123A, ASP123D, ASP149A, ASP149D, ASP158A, ASP158D, ASP254A, ASP254D, ASP267A, ASP267D, ASP849A, ASP849D, CYS135A, CYS135D, CYS161A, CYS161D, CYS180A, GLN136A, GLN136D, GLN169A, GLN169D, GLN173A, GLN173D, GLN179A, GLN179D, GLN199A, GLN199D, GLN259A, GLN259D, GLN271A, GLN271D, GLN71A, GLN71D, GLU115A, GLU115D, GLU118A, GLU118D, GLU125A, GLU125D, GLU258A, GLU258D, GLU333A, GLU333D, GLY102A, GLY102D, GLY106A, GLY106D, GLY113A, GLY113D, GLY129A, GLY129D, GLY134A, GLY134D, GLY152A, GLY152D, GLY204A, GLY204D, GLY250A, GLY250D, GLY255A, GLY255D, GLY260A, GLY260D, GLY394A, GLY394D, GLY396A, GLY396D, GLY397A, GLY397D, GLY66A, GLY66D, HIS104A, HIS104D, ILE155A, ILE155D, ILE268A, ILE268D, LEU120A, LEU120D, LEU127A, LEU127D, LEU144A, LEU144D, LEU157A, LEU157D, LEU201A, LEU201D, LEU203A, LEU203D, LEU206A, LEU206D, LEU272A, LEU272D, LEU276A, LEU44A, LEU44D, LEU47A, LEU47D, LEU79A, LEU79D, LYS193A, LYS193D, LYS257A, LYS257D, MET132A, MET132D, MET139A, MET139D, MET140A, MET140D, MET166A, MET166D, MET205A, MET205D, PHE146A, PHE146D, PHE147A, PHE147D, PHE148A, PHE148D, PHE150A, PHE150D, PHE200A, PHE200D, PHE256A, PHE256D, PHE263A, PHE263D, PHE395A, PHE395D, PHE65A, PHE65D, PHE850A, PHE850D, PRO124A, PRO124D, PRO153A, PRO153D, PRO194A, PRO194D, PRO334A, PRO334D, PRO851A, PRO851D, SER112A, SER112D, SER114A, SER114D, SER117A, SER117D, SER121A, SER121D, SER131A, SER131D, SER145A, SER145D, SER154A, SER154D, SER162A, SER162D, SER163A, SER163D, SER177A, SER177D, SER197A, SER197D, SER265A, SER265D, SER275A, SER275D, SER398A, SER398D, THR103A, THR103D, THR105A, THR105D, THR116A, THR126A, THR126D, THR159A, THR159D, THR196A, THR196D, THR251A, THR251D, THR253A, THR253D, THR262A, THR262D, TRP108A, TRP108D, TYR130A, TYR130D, TYR222A, TYR222D, TYR45A, TYR45D, VAL107A, VAL107D, VAL109A, VAL109D, VAL111A, VAL111D, VAL128A, VAL128D, VAL133A, VAL133D, VAL198A, VAL198D, VAL261A, VAL261D, VAL400A, VAL400D
• B-C: ALA119B, ALA119C, ALA138B, ALA138C, ALA141B, ALA141C, ALA156B, ALA156C, ALA160B, ALA160C, ALA167B, ALA167C, ALA174B, ALA174C, ALA249B, ARG101B, ARG101C, ARG122B, ARG122C, ARG137B, ARG137C, ARG143B, ARG143C, ARG151B, ARG151C, ARG202B, ARG202C, ARG224B, ARG224C, ASN142B, ASN142C, ASN170B, ASN170C, ASN195B, ASN195C, ASN252B, ASN252C, ASN399B, ASN399C, ASN852B, ASN852C, ASP123B, ASP123C, ASP149B, ASP149C, ASP158B, ASP158C, ASP254B, ASP254C, ASP267B, ASP267C, ASP849B, ASP849C, CYS135B, CYS135C, CYS161B, CYS161C, CYS180C, GLN136B, GLN136C, GLN169B, GLN169C, GLN173B, GLN173C, GLN179B, GLN179C, GLN199B, GLN199C, GLN259B, GLN259C, GLN271B, GLN271C, GLN71B, GLN71C, GLU115B, GLU115C, GLU118B, GLU118C, GLU125B, GLU125C, GLU258B, GLU258C, GLU333B, GLU333C, GLY102B, GLY102C, GLY106B, GLY106C, GLY113B, GLY113C, GLY129B, GLY129C, GLY134B, GLY134C, GLY152B, GLY152C, GLY204B, GLY204C, GLY250B, GLY250C, GLY255B, GLY255C, GLY260B, GLY260C, GLY394B, GLY394C, GLY396B, GLY396C, GLY397B, GLY397C, GLY66B, GLY66C, GLY853C, HIS104B, HIS104C, ILE155B, ILE155C, ILE268B, ILE268C, LEU120B, LEU120C, LEU127B, LEU127C, LEU144B, LEU144C, LEU157B, LEU157C, LEU201B, LEU201C, LEU203B, LEU203C, LEU206B, LEU206C, LEU272B, LEU272C, LEU276B, LEU44B, LEU44C, LEU47B, LEU47C, LEU79B, LEU79C, LYS193B, LYS193C, LYS257B, LYS257C, MET132B, MET132C, MET139B, MET139C, MET140B, MET140C, MET166B, MET166C, MET205B, MET205C, PHE146B, PHE146C, PHE147B, PHE147C, PHE148B, PHE148C, PHE150B, PHE150C, PHE200B, PHE200C, PHE256B, PHE256C, PHE263B, PHE263C, PHE395B, PHE395C, PHE65B, PHE65C, PHE850B, PHE850C, PRO124B, PRO124C, PRO153B, PRO153C, PRO194B, PRO194C, PRO334B, PRO334C, PRO851B, PRO851C, SER112B, SER112C, SER114B, SER114C, SER117B, SER117C, SER121B, SER121C, SER131B, SER131C, SER145B, SER145C, SER154B, SER154C, SER162B, SER162C, SER163B, SER163C, SER177B, SER177C, SER197B, SER197C, SER265B, SER265C, SER275B, SER275C, SER398B, SER398C, THR103B, THR103C, THR105B, THR105C, THR116B, THR126B, THR126C, THR159B, THR159C, THR196B, THR196C, THR251B, THR251C, THR253B, THR253C, THR262B, THR262C, TRP108B, TRP108C, TYR130B, TYR130C, TYR222B, TYR222C, TYR45B, TYR45C, VAL107B, VAL107C, VAL109B, VAL109C, VAL111B, VAL111C, VAL128B, VAL128C, VAL133B, VAL133C, VAL198B, VAL198C, VAL261B, VAL261C, VAL400B, VAL400C
• B-D: ALA42D, ARG49D, ARG666B, GLU668B, GLY669B, LEU44D, LYS41D, PHE671B, VAL670B