1TED

crystal structure of a type iii polyketide synthase pks18 from mycobacterium tuberculosis

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 216
  • Norm. En. per Res.: -3.3038
• 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	-74.5835	-43.468	-575.448	-693.4995	220	52	29	26206	9	28	29
A-C	-3.1384	-45.8228	-195.546	-244.5073	86	21	5	7658	1	14	16
A-D	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	1
B-C	0.0	0.0	-16.0669	-16.0669	26	6	0	736	0	7	7
C-D	-67.3267	-26.2668	-620.022	-713.6154	216	63	27	26411	9	28	28

Interface residues

• A-B: ALA100A, ALA100B, ALA141A, ALA141B, ALA148A, ALA148B, ALA154A, ALA154B, ALA176A, ALA177A, ALA177B, ALA181A, ALA181B, ALA185A, ALA185B, ALA191A, ALA191B, ALA194B, ALA197A, ALA197B, ALA22A, ALA235B, ALA27A, ALA33B, ARG103A, ARG103B, ARG105A, ARG105B, ARG167A, ARG167B, ARG190A, ARG190B, ASN171A, ASN171B, ASN180A, ASN180B, ASN187A, ASN187B, ASN259A, ASN259B, ASN269A, ASN269B, ASN271A, ASN271B, ASP104A, ASP104B, ASP152A, ASP152B, ASP258A, ASP258B, ASP262A, ASP262B, CYS275A, CYS275B, GLN237B, GLN239B, GLN23A, GLN255A, GLN255B, GLU134B, GLU158A, GLU158B, GLU240B, GLU243B, GLU261A, GLU261B, GLU276A, GLU276B, GLU295A, GLU384A, GLU384B, GLY136A, GLY136B, GLY145A, GLY145B, GLY150A, GLY150B, GLY174A, GLY174B, GLY183A, GLY183B, GLY234B, GLY263A, GLY263B, GLY267A, GLY267B, GLY272A, GLY272B, GLY378A, GLY378B, GLY380A, GLY380B, HIS107A, HIS107B, HIS192A, HIS192B, HIS270A, HIS270B, ILE102A, ILE102B, ILE147A, ILE147B, ILE155A, ILE155B, ILE165A, ILE165B, ILE264A, ILE264B, ILE273A, ILE273B, LEU137A, LEU137B, LEU138A, LEU138B, LEU140A, LEU140B, LEU161A, LEU161B, LEU242B, LEU24A, LEU256A, LEU256B, LEU257A, LEU257B, LEU266A, LEU266B, LYS157A, LYS157B, LYS196B, LYS241B, MET106A, MET106B, MET173A, MET173B, MET179A, MET179B, MET195B, PHE146A, PHE146B, PHE172A, PHE172B, PHE253A, PHE253B, PRO149A, PRO149B, PRO163A, PRO163B, PRO193A, PRO193B, PRO25A, PRO26A, PRO28A, PRO29A, PRO379A, PRO379B, PRO99A, PRO99B, SER143A, SER143B, SER162A, SER162B, SER164A, SER164B, SER166A, SER166B, SER236B, SER251A, SER251B, SER252A, SER252B, SER254A, SER254B, THR101A, THR101B, THR142A, THR142B, THR184A, THR184B, THR186A, THR186B, THR260A, THR260B, THR274A, THR274B, THR31A, THR31B, THR382A, THR382B, TYR110A, TYR110B, TYR130B, TYR188A, TYR188B, VAL139A, VAL139B, VAL153A, VAL153B, VAL156A, VAL156B, VAL168A, VAL168B, VAL169A, VAL169B, VAL170A, VAL170B, VAL189A, VAL189B, VAL238B, VAL265A, VAL265B, VAL268A, VAL268B, VAL292A, VAL292B, VAL32B, VAL34B, VAL381A, VAL381B, VAL383A, VAL383B
• A-C: ALA191A, ALA212C, ALA22A, ALA27A, ALA331C, ALA334C, ALA335C, ARG190A, ARG250A, ARG325C, ARG66C, ARG68C, ARG71C, ARG77C, ASN216C, ASN259C, ASN280C, ASN300A, ASP213C, ASP214C, ASP217C, ASP258C, ASP262C, ASP299A, GLN237A, GLN239A, GLN23A, GLN303A, GLN322C, GLN65C, GLU240A, GLU261C, GLU279C, GLU295A, GLU321C, GLU332C, GLU67C, GLY283C, GLY288C, GLY301A, ILE215C, ILE285C, ILE320C, ILE69C, LEU24A, LEU257C, LEU281C, LEU297A, LEU302A, LEU333C, LEU387A, LYS241A, LYS318C, MET296A, PHE286C, PRO193A, PRO25A, PRO26A, PRO282C, PRO28A, PRO291A, PRO291C, PRO29A, PRO317C, SER251A, SER278C, SER287C, SER323C, SER326C, SER330C, THR260C, THR294A, THR30A, THR31A, TRP298A, TRP338C, TYR284C, VAL218C, VAL219C, VAL238A, VAL248A, VAL289C, VAL324C, VAL32A, VAL381C, VAL72C
• A-D: LYS157D, LYS241A
• B-C: ALA133B, ALA194B, ALA331C, ARG131B, ARG325C, ARG71C, ARG77C, GLN237B, GLN239B, GLN322C, GLN74C, GLU134B, GLU240B, GLU321C, GLU332C, GLY328C, ILE329C, LEU333C, LYS241B, LYS75C, MET195B, PRO193B, SER330C, THR31B, VAL238B, VAL324C
• C-D: ALA100C, ALA100D, ALA141C, ALA141D, ALA148C, ALA148D, ALA154C, ALA154D, ALA177C, ALA177D, ALA181C, ALA181D, ALA185C, ALA185D, ALA191C, ALA191D, ALA194D, ALA197C, ALA197D, ALA22C, ALA235D, ALA27C, ALA33D, ARG103C, ARG103D, ARG105C, ARG105D, ARG167C, ARG167D, ARG190C, ARG190D, ASN171C, ASN171D, ASN180C, ASN180D, ASN187C, ASN187D, ASN259C, ASN259D, ASN269C, ASN269D, ASN271C, ASN271D, ASP104C, ASP104D, ASP152C, ASP152D, ASP258C, ASP258D, ASP262C, ASP262D, CYS275C, CYS275D, GLN237D, GLN239D, GLN23C, GLN255C, GLN255D, GLU134D, GLU240D, GLU243D, GLU261C, GLU261D, GLU276C, GLU276D, GLU295D, GLU384C, GLU384D, GLY136C, GLY136D, GLY145C, GLY145D, GLY150C, GLY150D, GLY174C, GLY183C, GLY183D, GLY234D, GLY263C, GLY263D, GLY267C, GLY267D, GLY272C, GLY272D, GLY378C, GLY378D, GLY380C, GLY380D, HIS107C, HIS107D, HIS192C, HIS192D, HIS270C, HIS270D, ILE102C, ILE102D, ILE147C, ILE147D, ILE155C, ILE155D, ILE165C, ILE165D, ILE264C, ILE264D, ILE273C, ILE273D, LEU137C, LEU137D, LEU138C, LEU138D, LEU140C, LEU140D, LEU161C, LEU161D, LEU242D, LEU24C, LEU256C, LEU256D, LEU257C, LEU257D, LEU266C, LEU266D, LYS157C, LYS157D, LYS196D, LYS241D, MET106C, MET106D, MET173C, MET173D, MET179C, MET179D, MET195D, PHE146C, PHE146D, PHE172C, PHE172D, PHE253C, PHE253D, PRO149C, PRO149D, PRO163C, PRO163D, PRO193C, PRO193D, PRO25C, PRO26C, PRO28C, PRO29C, PRO379C, PRO379D, PRO99C, PRO99D, SER143C, SER143D, SER162C, SER162D, SER164C, SER164D, SER166C, SER166D, SER236D, SER251C, SER251D, SER252C, SER252D, SER254C, SER254D, THR101C, THR101D, THR142C, THR142D, THR184C, THR184D, THR186C, THR186D, THR260C, THR260D, THR274C, THR274D, THR30C, THR31D, THR382C, THR382D, TYR110C, TYR110D, TYR130D, TYR188C, TYR188D, VAL114D, VAL139C, VAL139D, VAL153C, VAL153D, VAL156C, VAL156D, VAL168C, VAL168D, VAL169C, VAL169D, VAL170C, VAL170D, VAL189C, VAL189D, VAL238D, VAL265C, VAL265D, VAL268C, VAL268D, VAL292C, VAL292D, VAL32D, VAL381C, VAL381D, VAL383C, VAL383D