1S78

insights into erbb signaling from the structure of the erbb2- pertuzumab complex

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 101
  • Norm. En. per Res.: -2.6726
• 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	-34.0847	-5.0861	-99.4302	-138.601	70	8	1	4580	0	6	18
A-C	0.0	0.0	-47.6115	-47.6115	30	0	1	1709	0	0	4
A-D	-28.6253	-8.2408	-222.995	-259.8611	100	13	3	9018	0	20	20
B-E	0.0	0.0	-56.1076	-56.1076	28	1	1	1955	0	0	4
B-F	-28.2617	-5.2222	-236.444	-269.9278	101	24	4	9421	0	19	19
C-D	-35.9728	-29.7767	257.439	191.6895	190	21	15	19518	3	23	14
E-F	-30.3445	-18.5402	171.193	122.3084	190	25	17	19191	0	22	14

Interface residues

• A-B: ALA158A, ALA158B, ALA169A, ARG135A, ARG135B, ARG166A, ARG166B, ARG181A, ARG181B, ASN165A, ASN165B, ASN89A, ASN89B, ASP143A, ASP143B, ASP163A, ASP163B, CYS140A, CYS170A, CYS170B, CYS173A, CYS173B, GLN134A, GLN134B, GLN142A, GLN142B, GLN156A, GLN156B, GLY179A, GLY179B, HIS171A, HIS171B, ILE133A, ILE133B, ILE145A, ILE145B, ILE162A, ILE162B, LEU132A, LEU132B, LEU146A, LEU146B, LEU157A, LEU157B, LEU159A, LEU159B, LEU161A, LEU161B, LYS148A, LYS148B, PHE151A, PHE151B, PRO172A, PRO172B, SER180A, SER180B, THR144A, THR144B, THR160A, THR160B, THR164A, THR164B, TRP147A, TRP147B, TYR141A, TYR141B, TYR90A, TYR90B, VAL131A, VAL131B
• A-C: ARG54C, ASN253A, ASP255A, CYS312A, CYS316A, GLU258A, GLU326A, HIS296A, ILE31C, ILE48C, ILE93C, LEU295A, LEU46C, LYS314A, PHE257A, PRO315A, PRO95C, SER313A, SER50C, SER52C, THR254A, THR256A, THR56C, TYR252A, TYR49C, TYR53C, TYR55C, TYR91C, TYR94C, TYR96C
• A-D: ALA248A, ALA271A, ALA49D, ARG266A, ARG329A, ARG73D, ARG94D, ASN154A, ASN253A, ASN262A, ASN297A, ASN52D, ASN53D, ASN60D, ASN76D, ASN95D, ASP101D, ASP255A, ASP285A, ASP31D, ASP50D, ASP72D, CYS246A, CYS273A, CYS289A, CYS293A, CYS309A, CYS312A, GLN156A, GLN59A, GLN61D, GLU1D, GLU258A, GLU310A, GLY26D, GLY270A, GLY287A, GLY55D, GLY56D, GLY97D, HIS235A, HIS245A, HIS296A, ILE58D, LEU127A, LEU234A, LEU244A, LEU249A, LEU282A, LEU291A, LEU295A, LEU69D, LEU96D, LYS128A, LYS311A, LYS64D, LYS75D, MET34D, PHE236A, PHE257A, PHE269A, PHE27D, PHE29D, PHE99D, PRO247A, PRO294A, PRO315A, PRO52D, PRO98D, SER259A, SER272A, SER288A, SER313A, SER54D, SER57D, SER70D, SER74D, SER99D, THR254A, THR256A, THR268A, THR284A, THR28D, THR290A, THR30D, THR33D, THR83A, TRP47D, TYR102D, TYR252A, TYR267A, TYR32D, TYR59D, TYR99D, VAL250A, VAL286A, VAL292A, VAL2D, VAL51D, VAL71D
• B-E: ARG54E, ASP255B, CYS312B, CYS316B, GLU258B, HIS296B, ILE31E, ILE48E, ILE93E, LEU295B, LEU46E, LYS314B, PHE257B, PRO315B, PRO95E, SER313B, SER50E, SER52E, THR254B, THR256B, THR56E, TYR252B, TYR49E, TYR53E, TYR55E, TYR91E, TYR94E, TYR96E
• B-F: ALA248B, ALA271B, ALA49F, ARG266B, ARG329B, ARG73F, ARG81B, ARG94F, ASN154B, ASN253B, ASN297B, ASN52F, ASN53F, ASN60F, ASN76F, ASN95F, ASP101F, ASP255B, ASP285B, ASP31F, ASP50F, ASP72F, CYS246B, CYS273B, CYS289B, CYS293B, CYS309B, CYS312B, CYS316B, GLN156B, GLN59B, GLN61F, GLU1F, GLU258B, GLU310B, GLY265B, GLY270B, GLY287B, GLY55F, GLY56F, GLY97F, HIS235B, HIS245B, HIS296B, ILE58F, LEU127B, LEU234B, LEU244B, LEU249B, LEU282B, LEU291B, LEU295B, LEU69F, LEU96F, LYS128B, LYS311B, LYS64F, LYS75F, MET34F, PHE236B, PHE257B, PHE269B, PHE27F, PHE29F, PHE99F, PRO247B, PRO294B, PRO315B, PRO52F, PRO98F, SER259B, SER272B, SER288B, SER313B, SER54F, SER57F, SER70F, SER74F, SER99F, THR254B, THR256B, THR268B, THR284B, THR28F, THR290B, THR30F, THR33F, THR83B, TRP47F, TYR102F, TYR252B, TYR267B, TYR32F, TYR59F, TYR99F, VAL250B, VAL286B, VAL292B, VAL2F, VAL51F, VAL71F
• C-D: ALA125D, ALA130C, ALA136D, ALA137D, ALA168D, ALA34C, ALA43C, ALA49D, ALA51C, ALA93D, ARG38D, ARG62D, ARG94D, ASN137C, ASN138C, ASN210C, ASN60D, ASN95D, ASP101D, ASP122C, ASP144D, ASP167C, ASP170C, ASP1C, ASP35D, ASP50D, CYS134C, CYS140D, CYS214C, CYS216D, CYS88C, CYS92D, GLN100C, GLN105D, GLN124C, GLN160C, GLN166C, GLN171D, GLN37C, GLN38C, GLN39D, GLN61D, GLN89C, GLN90C, GLU123C, GLU161C, GLU165C, GLU213C, GLU46D, GLU6D, GLY101C, GLY104D, GLY106D, GLY139D, GLY162D, GLY32C, GLY41C, GLY42D, GLY44D, GLY97D, GLY99C, HIS164D, ILE117C, ILE48C, ILE58D, ILE93C, LEU124D, LEU125C, LEU135C, LEU136C, LEU138D, LEU141D, LEU170D, LEU175C, LEU175D, LEU178D, LEU179C, LEU181C, LEU189D, LEU45D, LEU46C, LEU47C, LEU96D, LYS126C, LYS129D, LYS143D, LYS169C, LYS207C, LYS209D, LYS210D, LYS214D, LYS39C, LYS42C, LYS43D, LYS45C, LYS64D, PHE100D, PHE116C, PHE118C, PHE122D, PHE139C, PHE166D, PHE209C, PHE63D, PHE98C, PHE99D, PRO113C, PRO119C, PRO120C, PRO123D, PRO126D, PRO167D, PRO40C, PRO44C, PRO95C, PRO98D, SER114C, SER120D, SER121C, SER127C, SER127D, SER128D, SER130D, SER131C, SER132D, SER159C, SER162C, SER168C, SER171C, SER172D, SER173D, SER174C, SER176C, SER177C, SER177D, SER179D, SER180D, SER186D, SER208C, SER215D, SER50C, SER99D, THR129C, THR131D, THR135D, THR164C, THR165D, THR172C, THR178C, THR180C, THR183D, THR56C, THR85C, THR97C, TRP103D, TRP35C, TRP36D, TRP47D, TYR102D, TYR173C, TYR176D, TYR36C, TYR49C, TYR53C, TYR55C, TYR59D, TYR86C, TYR87C, TYR91C, TYR91D, TYR92C, TYR94C, TYR96C, TYR99D, VAL115C, VAL121D, VAL132C, VAL133C, VAL163C, VAL163D, VAL169D, VAL181D, VAL182D, VAL184D, VAL211D, VAL2D, VAL33C, VAL37D, VAL48D, VAL89D
• E-F: ALA125F, ALA130E, ALA136F, ALA137F, ALA168F, ALA34E, ALA43E, ALA49F, ALA51E, ALA93F, ARG38F, ARG62F, ARG94F, ASN137E, ASN138E, ASN210E, ASN60F, ASN95F, ASP101F, ASP122E, ASP144F, ASP167E, ASP170E, ASP1E, ASP35F, ASP50F, CYS134E, CYS140F, CYS214E, CYS216F, CYS88E, CYS92F, GLN100E, GLN105F, GLN124E, GLN160E, GLN166E, GLN171F, GLN37E, GLN38E, GLN39F, GLN61F, GLN89E, GLN90E, GLU123E, GLU161E, GLU165E, GLU213E, GLU46F, GLU6F, GLY101E, GLY104F, GLY106F, GLY134F, GLY139F, GLY162F, GLY212E, GLY32E, GLY41E, GLY42F, GLY44F, GLY97F, GLY99E, HIS164F, ILE117E, ILE48E, ILE58F, ILE93E, LEU124F, LEU125E, LEU135E, LEU136E, LEU138F, LEU141F, LEU170F, LEU175E, LEU175F, LEU178F, LEU179E, LEU181E, LEU45F, LEU46E, LEU47E, LEU96F, LYS103E, LYS126E, LYS129F, LYS143F, LYS169E, LYS207E, LYS209F, LYS210F, LYS214F, LYS39E, LYS42E, LYS43F, LYS45E, LYS64F, PHE100F, PHE116E, PHE118E, PHE122F, PHE139E, PHE166F, PHE209E, PHE63F, PHE98E, PHE99F, PRO113E, PRO119E, PRO120E, PRO123F, PRO126F, PRO167F, PRO40E, PRO44E, PRO95E, PRO98F, SER114E, SER120F, SER121E, SER127E, SER127F, SER128F, SER130F, SER131E, SER132F, SER161F, SER162E, SER168E, SER172F, SER173F, SER174E, SER176E, SER177E, SER177F, SER179F, SER180F, SER208E, SER215F, SER50E, SER99F, THR129E, THR131F, THR135F, THR164E, THR165F, THR172E, THR178E, THR180E, THR183F, THR56E, THR85E, THR97E, TRP103F, TRP35E, TRP36F, TRP47F, TYR102F, TYR173E, TYR176F, TYR36E, TYR49E, TYR53E, TYR55E, TYR59F, TYR87E, TYR91E, TYR91F, TYR92E, TYR94E, TYR96E, TYR99F, VAL115E, VAL121F, VAL132E, VAL133E, VAL142F, VAL163E, VAL163F, VAL169F, VAL181F, VAL182F, VAL184F, VAL211F, VAL2F, VAL33E, VAL37F, VAL48F, VAL89F