3G76

crystal structure of xiap-bir3 in complex with a bivalent compound

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 35
  • Norm. En. per Res.: -3.1149
• 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	-26.4947	0.0	-76.9808	-103.4755	34	6	3	3078	0	0	4
A-D	-14.158	-1.0062	-34.6689	-49.833	30	3	0	1733	1	9	8
A-E	-6.8165	20.3241	-91.0698	-77.5622	42	2	0	4173	0	9	14
B-C	-6.1335	1.0612	-38.183	-43.2553	29	1	0	1786	1	9	9
B-D	0.0	9.2347	-35.8779	-26.6432	25	1	0	1707	1	14	15
C-D	-22.3081	0.0	-82.5691	-104.8772	35	5	3	3194	0	0	5
C-G	0.0	11.3718	-98.982	-87.6102	43	3	0	4306	0	7	13
E-F	-13.6232	0.0	-83.2913	-96.9145	34	8	3	3243	0	0	4
E-H	0.0	0.5952	-28.4424	-27.8472	25	0	0	1407	1	8	6
F-G	0.0	-0.0071	-28.1198	-28.1269	25	0	0	1438	1	8	7
F-H	-24.0452	22.693	-26.2508	-27.603	30	3	0	1444	0	13	15
G-H	-19.0911	0.0	-89.9321	-109.0232	35	7	3	3371	0	0	5

Interface residues

• A-B: ASN280B, ASP296A, ASP296B, ASP309A, ASP309B, GLU314A, GLY273A, GLY273B, GLY295A, GLY295B, ILE276A, ILE276B, LYS281A, LYS281B, LYS311A, LYS311B, PHE272A, PHE272B, PRO312A, PRO312B, SER278A, SER278B, SER313A, SER313B, THR274A, THR274B, TRP275A, TRP275B, TRP310A, TRP310B, TYR277A, TYR277B, VAL279A, VAL279B
• A-D: ALA267D, ALA291D, ARG258D, ARG268D, ASN259D, ASP296A, ASP309A, CYS300D, GLU294A, GLU294D, GLY293A, GLY293D, GLY295A, GLY304D, ILE276A, LEU292A, LEU292D, LYS297A, LYS297D, LYS299A, LYS299D, MET262D, PHE301D, SER261D, THR271D, THR274D, THR308A, TYR277A, TYR290D, VAL298D
• A-E: ALA321A, ALA321E, ASN340A, ASN340E, ASN341A, ASN341E, CYS327A, CYS327E, GLN336A, GLN336E, GLU337A, GLU337E, GLY326A, GLY326E, HIS320A, HIS343A, HIS343E, HIS346A, HIS346E, ILE339A, ILE339E, ILE342A, ILE342E, LEU330A, LEU330E, LEU331A, LEU331E, LEU344A, LEU344E, LEU348A, LYS322A, LYS322E, PRO325A, PRO325E, SER347A, SER347E, THR345A, THR345E, TRP323A, TRP323E, TYR324A, TYR324E
• B-C: ALA291B, ARG258B, ARG268B, ASN259B, ASP296C, ASP309C, CYS300B, GLU294B, GLU294C, GLY293B, GLY293C, GLY295C, GLY304B, ILE276C, LEU292B, LEU292C, LYS297B, LYS297C, LYS299B, LYS299C, MET262B, PHE301B, SER261B, THR271B, THR274B, THR308C, TYR277C, TYR290B, VAL298B
• B-D: ARG354B, ARG354D, ASP296B, ASP296D, ASP309B, ASP309D, GLU294B, GLU294D, GLU350B, GLU350D, GLY293B, GLY293D, GLY295B, GLY295D, ILE276B, ILE276D, LEU348D, LYS297B, LYS297D, THR308B, THR308D, TRP310B, TRP310D, TYR277B, TYR277D
• C-D: ASN280D, ASP296C, ASP296D, ASP309C, ASP309D, GLU314C, GLU314D, GLY273C, GLY273D, GLY295C, GLY295D, ILE276C, ILE276D, LYS281C, LYS281D, LYS311C, LYS311D, PHE272C, PHE272D, PRO312C, PRO312D, SER278C, SER278D, SER313C, SER313D, THR274C, THR274D, TRP275C, TRP275D, TRP310C, TRP310D, TYR277C, TYR277D, VAL279C, VAL279D
• C-G: ALA321C, ALA321G, ASN340C, ASN340G, ASN341C, ASN341G, CYS327C, CYS327G, GLN336C, GLN336G, GLU337C, GLU337G, GLY326C, GLY326G, HIS320C, HIS320G, HIS343C, HIS343G, HIS346C, HIS346G, ILE339C, ILE339G, ILE342C, ILE342G, LEU330C, LEU330G, LEU331C, LEU331G, LEU344C, LEU344G, LEU348C, LYS322C, LYS322G, PRO325C, PRO325G, SER347C, SER347G, THR345C, THR345G, TRP323C, TRP323G, TYR324C, TYR324G
• E-F: ASN280E, ASN280F, ASP296E, ASP296F, ASP309E, ASP309F, GLY273E, GLY273F, GLY295E, GLY295F, ILE276E, ILE276F, LYS281E, LYS281F, LYS311E, LYS311F, PHE272E, PHE272F, PRO312E, PRO312F, SER278E, SER278F, SER313E, SER313F, THR274E, THR274F, TRP275E, TRP275F, TRP310E, TRP310F, TYR277E, TYR277F, VAL279E, VAL279F
• E-H: ALA291H, ARG258H, ASN259H, ASP296E, ASP309E, GLU294E, GLU294H, GLY293E, GLY293H, GLY295E, GLY304H, ILE276E, LEU292E, LEU292H, LYS297E, LYS297H, LYS299E, LYS299H, MET262H, SER261H, THR271H, THR274H, THR308E, TYR277E, TYR290H
• F-G: ALA291F, ARG258F, ASN259F, ASP296G, ASP309G, GLU294F, GLU294G, GLY293F, GLY293G, GLY295G, GLY304F, ILE276G, LEU292F, LEU292G, LYS297F, LYS297G, LYS299F, LYS299G, MET262F, SER261F, THR271F, THR274F, THR308G, TYR277G, TYR290F
• F-H: ARG354F, ARG354H, ASP296F, ASP296H, ASP309F, ASP309H, GLU294F, GLU294H, GLU350F, GLU350H, GLY293F, GLY293H, GLY295F, GLY295H, HIS346H, ILE276F, ILE276H, LEU348H, LYS297F, LYS297H, SER347F, SER347H, THR308F, THR308H, TRP310F, TRP310H, TRP323F, TRP323H, TYR277F, TYR277H
• G-H: ASN280G, ASN280H, ASP296G, ASP296H, ASP309G, ASP309H, GLU314G, GLY273G, GLY273H, GLY295G, GLY295H, ILE276G, ILE276H, LYS281G, LYS281H, LYS311G, LYS311H, PHE272G, PHE272H, PRO312G, PRO312H, SER278G, SER278H, SER313G, SER313H, THR274G, THR274H, TRP275G, TRP275H, TRP310G, TRP310H, TYR277G, TYR277H, VAL279G, VAL279H