1ZKK

crystal structure of hset8 in ternary complex with h4 peptide (16-24) and adohcy

• Total interactions analyzed: 28
• Total true interactions: 11
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 74
  • Norm. En. per Res.: -5.3381
• Hub Node: A(4)

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	-34.0003	-21.4697	-117.254	-172.724	58	9	1	4572	4	23	25
A-C	-39.5419	-15.6353	-82.1026	-137.2799	54	7	2	3804	2	25	26
A-E	-81.9218	-32.2918	-259.107	-373.3206	70	9	6	9160	2	27	41
A-G	0.0	12.729	-39.78	-27.051	25	6	0	1637	0	11	11
B-E	-16.3012	-5.7111	-29.6274	-51.6397	21	2	0	1043	0	6	8
B-F	-94.5504	-40.6264	-259.843	-395.0198	74	12	3	9140	2	27	41
C-D	-54.8719	-22.7243	-119.748	-197.3442	55	9	1	4500	4	23	23
C-G	-85.0446	-25.1558	-255.006	-365.2064	70	11	3	9371	1	32	49
C-H	-17.0546	-6.0041	-26.9391	-49.9978	21	3	0	1043	0	6	7
D-H	-76.291	-32.186	-256.158	-364.6349	70	9	5	9046	2	23	39
E-G	0.0	0.0	-0.0172	-0.0172	2	0	0	5	0	3	2

Interface residues

• A-B: ALA255A, ALA342A, ARG228B, ARG288B, ARG292B, ARG295B, ARG339A, ASN291B, ASP221B, ASP224B, ASP265B, ASP335A, ASP338A, CYS283A, GLN276A, GLN306A, GLU251A, GLU259A, GLU289B, GLU345A, GLY225B, GLY227B, GLY269B, GLY337A, ILE220B, ILE223B, ILE231B, ILE252A, ILE344A, LEU222B, LEU278A, LEU296B, LYS219B, LYS226B, LYS256A, LYS280A, LYS301A, LYS308A, LYS341A, MET272A, PHE275A, PRO266B, PRO348B, SER267B, SER279A, SER340A, SER343A, THR253A, THR268B, THR281A, THR287B, THR290B, TRP349B, TYR262B, TYR271B, TYR274A, TYR277A, TYR282A
• A-C: ALA255C, ALA342C, ARG228A, ARG288A, ARG292A, ARG295A, ARG339C, ASN291A, ASP221A, ASP224A, ASP265A, ASP335C, ASP338C, CYS283C, GLN276C, GLN306C, GLU251C, GLU259C, GLU289A, GLY225A, GLY227A, GLY229A, GLY337C, HIS347A, ILE220A, ILE223A, ILE231A, ILE252C, ILE344C, LEU222A, LEU278C, LEU293A, LEU296A, LYS226A, LYS256C, LYS280C, LYS301C, LYS308C, LYS341C, LYS351C, PHE275C, PRO266A, PRO348A, SER267A, SER279C, SER340C, THR253C, THR281C, THR290A, THR307C, TRP349A, TYR274C, TYR277C, TYR282C
• A-E: ALA255A, ALA260A, ALA263A, ALA286A, ALA342A, ALA346A, ARG17E, ARG19E, ARG23E, ARG258A, ARG295A, ARG339A, ASN298A, ASP265A, ASP285A, ASP335A, ASP338A, CYS270A, CYS283A, GLN264A, GLN276A, GLN306A, GLU259A, GLY269A, GLY294A, GLY337A, HIS18E, HIS299A, HIS310A, HIS317A, HIS347A, ILE252A, ILE297A, ILE319A, ILE344A, LEU22E, LEU261A, LEU293A, LEU296A, LEU309A, LEU318A, LEU320A, LEU350A, LYS16E, LYS20E, LYS256A, LYS301A, LYS308A, MET272A, PHE275A, PRO266A, SER267A, SER340A, SER343A, THR268A, THR281A, THR287A, THR307A, TRP349A, TYR245A, TYR262A, TYR271A, TYR273A, TYR274A, TYR277A, TYR282A, TYR334A, TYR336A, VAL21E, VAL284A
• A-G: ARG19G, ARG228A, ARG23G, ARG295A, ASP221A, ASP24G, ASP265A, CYS270A, GLU289A, GLY227A, GLY229A, GLY269A, HIS347A, ILE220A, ILE223A, LEU222A, LEU22G, LEU296A, LYS20G, LYS226A, PRO266A, SER267A, THR268A, TYR271A, VAL21G
• B-E: ARG19E, ARG228B, ARG23E, ARG295B, ASP221B, ASP265B, CYS270B, GLU289B, GLY227B, GLY229B, GLY269B, ILE220B, ILE223B, LEU222B, LEU22E, PRO266B, SER267B, THR268B, THR287B, TYR271B, VAL21E
• B-F: ALA255B, ALA260B, ALA263B, ALA286B, ALA342B, ALA346B, ARG17F, ARG19F, ARG23F, ARG258B, ARG295B, ARG339B, ASN298B, ASP24F, ASP265B, ASP285B, ASP335B, ASP338B, CYS270B, CYS283B, GLN264B, GLN276B, GLN306B, GLU259B, GLU345B, GLY269B, GLY294B, GLY337B, HIS18F, HIS299B, HIS310B, HIS317B, HIS347B, ILE252B, ILE297B, ILE319B, ILE344B, LEU22F, LEU261B, LEU278B, LEU296B, LEU309B, LEU318B, LEU320B, LEU350B, LYS16F, LYS20F, LYS256B, LYS257B, LYS280B, LYS308B, MET272B, PHE275B, PRO266B, SER267B, SER279B, SER340B, SER343B, THR268B, THR281B, THR287B, THR307B, TRP349B, TYR245B, TYR262B, TYR271B, TYR273B, TYR274B, TYR277B, TYR282B, TYR334B, TYR336B, VAL21F, VAL284B
• C-D: ALA255D, ALA342D, ARG228C, ARG288C, ARG292C, ARG295C, ARG339D, ASN291C, ASP221C, ASP224C, ASP265C, ASP335D, ASP338D, CYS283D, GLN276D, GLN306D, GLU251D, GLU259D, GLU289C, GLU345D, GLY225C, GLY227C, GLY269C, GLY337D, ILE220C, ILE223C, ILE231C, ILE252D, ILE344D, LEU222C, LEU278D, LEU296C, LYS226C, LYS256D, LYS280D, LYS301D, LYS341D, MET272D, PHE275D, PRO266C, PRO348C, SER267C, SER279D, SER340D, SER343D, THR253D, THR268C, THR281D, THR287C, THR290C, TRP349C, TYR271C, TYR274D, TYR277D, TYR282D
• C-G: ALA255C, ALA260C, ALA263C, ALA286C, ALA342C, ALA346C, ARG17G, ARG19G, ARG23G, ARG258C, ARG295C, ARG339C, ASN298C, ASP24G, ASP265C, ASP285C, ASP335C, ASP338C, CYS270C, CYS283C, GLN264C, GLN276C, GLN306C, GLU259C, GLU345C, GLY269C, GLY294C, GLY337C, HIS18G, HIS299C, HIS310C, HIS317C, HIS347C, ILE252C, ILE297C, ILE319C, ILE344C, LEU22G, LEU261C, LEU293C, LEU296C, LEU309C, LEU318C, LEU320C, LEU350C, LYS16G, LYS20G, LYS308C, MET272C, PHE275C, PRO266C, SER267C, SER340C, SER343C, THR268C, THR281C, THR287C, THR307C, TRP349C, TYR245C, TYR262C, TYR271C, TYR273C, TYR274C, TYR277C, TYR282C, TYR334C, TYR336C, VAL21G, VAL284C
• C-H: ARG19H, ARG228C, ARG23H, ARG295C, ASP221C, ASP265C, CYS270C, GLU289C, GLY227C, GLY229C, GLY269C, ILE220C, ILE223C, LEU222C, LEU22H, PRO266C, SER267C, THR268C, THR287C, TYR271C, VAL21H
• D-H: ALA255D, ALA260D, ALA263D, ALA286D, ALA342D, ALA346D, ARG17H, ARG19H, ARG23H, ARG258D, ARG295D, ARG339D, ASN298D, ASP265D, ASP285D, ASP335D, ASP338D, CYS270D, CYS283D, GLN264D, GLN276D, GLN306D, GLU259D, GLY269D, GLY294D, GLY337D, HIS18H, HIS299D, HIS310D, HIS317D, HIS347D, ILE252D, ILE297D, ILE319D, ILE344D, LEU22H, LEU261D, LEU293D, LEU296D, LEU309D, LEU318D, LEU320D, LEU350D, LYS16H, LYS20H, LYS256D, LYS308D, MET272D, PHE275D, PRO266D, PRO316D, SER267D, SER340D, SER343D, THR268D, THR281D, THR287D, THR307D, TRP349D, TYR245D, TYR262D, TYR271D, TYR273D, TYR274D, TYR277D, TYR282D, TYR334D, TYR336D, VAL21H, VAL284D
• E-G: ARG17E, ASP24G