3N23

crystal structure of the high affinity complex between ouabain and the e2p form of the sodium-potassium pump

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 177
  • Norm. En. per Res.: -3.7429
• Hub Node: A(5)

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	-57.8382	-80.5417	-493.303	-631.6829	175	43	11	20648	7	45	27
A-G	-3.2076	0.0	-144.979	-148.1866	68	7	12	6777	0	2	1
A-C	0.0	0.0	-8.3028	-8.3028	37	0	0	798	0	0	2
A-D	0.0	0.0	-10.3782	-10.3782	12	1	0	657	0	2	1
A-E	0.0	0.0	-0.1441	-0.1441	7	0	0	55	0	1	0
B-G	0.0	-0.9919	-43.1847	-44.1767	26	6	1	2069	0	6	4
B-C	0.0	0.0	-8.8049	-8.8049	15	1	0	671	0	2	1
G-C	0.0	0.0	-0.1457	-0.1457	8	0	0	56	0	2	0
G-E	0.0	0.0	-5.9855	-5.9855	16	0	0	757	0	0	0
C-D	-60.5971	-83.7063	-518.194	-662.4974	177	71	10	21786	8	47	29
C-E	-3.3786	0.0	-133.299	-136.6776	67	13	13	6637	0	2	1
D-E	0.0	-0.972	-42.749	-43.721	26	1	1	1917	0	6	4

Interface residues

• A-B: ALA47B, ALA73B, ALA855A, ALA867A, ALA984A, ARG182B, ARG27B, ARG290B, ARG294B, ARG71B, ARG886A, ARG904A, ARG972A, ARG998A, ASN181B, ASN869A, ASN889A, ASP289B, ASP70B, ASP885A, ASP890A, ASP893A, CYS45B, CYS983A, GLN251B, GLN256B, GLN292B, GLN55B, GLN69B, GLN79B, GLN82B, GLN849A, GLN84B, GLN854A, GLN897A, GLN898A, GLN903A, GLU1013A, GLU115A, GLU117A, GLU287B, GLU63B, GLU840A, GLU868A, GLU892A, GLU902A, GLU908A, GLY185B, GLY247B, GLY284B, GLY293B, GLY48B, GLY52B, GLY76B, GLY848A, GLY851A, GLY857A, GLY858A, GLY870A, GLY896A, GLY968A, HIS875A, ILE35B, ILE49B, ILE51B, ILE54B, ILE61B, ILE777A, ILE785A, ILE80B, ILE843A, ILE850A, ILE853A, ILE865A, ILE874A, ILE888A, ILE906A, ILE991A, LEU180B, LEU184B, LEU249B, LEU250B, LEU36B, LEU37B, LEU46B, LEU58B, LEU77B, LEU856A, LEU866A, LEU872A, LEU876A, LEU976A, LEU990A, LYS111B, LYS179B, LYS248B, LYS288B, LYS34B, LYS65B, LYS85B, LYS905A, LYS977A, MET57B, MET845A, MET852A, PHE108B, PHE186B, PHE291B, PHE295B, PHE38B, PHE42B, PHE50B, PHE64B, PHE859A, PHE860A, PHE863A, PHE871A, PHE909A, PHE915A, PHE982A, PRO257B, PRO66B, PRO74B, PRO75B, PRO81B, PRO873A, PRO975A, PRO978A, PRO986A, SER286B, SER31B, SER62B, SER83B, SER844A, SER894A, THR1014A, THR28B, THR53B, THR60B, THR67B, THR78B, THR861A, THR86B, THR900A, THR910A, THR979A, TRP1009A, TRP32B, TRP887A, TRP899A, TRP980A, TYR139B, TYR243B, TYR245B, TYR246B, TYR254B, TYR285B, TYR39B, TYR43B, TYR68B, TYR847A, TYR862A, TYR895A, TYR901A, TYR974A, TYR987A, TYR994A, VAL1010A, VAL183B, VAL56B, VAL72B, VAL864A, VAL891A, VAL907A, VAL969A
• A-G: ALA34G, ALA35G, ALA37G, ALA956A, ALA958A, ALA959A, ARG27G, ASN28G, ASN869A, ASN944A, ASP22G, CYS964A, GLN897A, GLU24G, GLU953A, GLY29G, GLY30G, GLY41G, GLY950A, GLY966A, GLY968A, ILE32G, ILE39G, ILE43G, ILE44G, ILE45G, ILE906A, ILE946A, ILE948A, LEU31G, LEU36G, LEU42G, LEU46G, LEU947A, LEU951A, LEU957A, LEU961A, LEU976A, LYS945A, LYS977A, MET967A, MET973A, PHE19G, PHE33G, PHE38G, PHE949A, PHE952A, PHE960A, PRO965A, PRO975A, PRO978A, SER47G, SER962A, THR910A, THR955A, THR979A, TRP980A, TRP981A, TYR20G, TYR21G, TYR23G, TYR963A, TYR974A, VAL26G, VAL40G, VAL810A, VAL907A, VAL969A
• A-C: CYS983A, CYS983C, GLN939A, GLN939C, GLU868A, GLU868C, GLY941A, GLY941C, LEU989A, LEU989C, LYS943A, LYS943C, LYS945C, MET942A, MET942C, PHE860A, PHE860C, PHE938A, PHE938C, PHE982A, PHE982C, PHE985A, PHE985C, PHE992A, PHE992C, PRO978A, PRO978C, PRO986A, PRO986C, THR979A, THR979C, TRP980A, TRP980C, TRP981C, VAL937A, VAL937C, VAL993A
• A-D: ARG1003A, ARG1004A, GLN55D, GLN939A, ILE1001A, LEU1000A, LEU59D, MET57D, PHE938A, SER936A, THR60D, VAL56D
• A-E: GLY29E, ILE948A, LEU36E, LYS945A, PHE33E, PHE952A, VAL26E
• B-G: ALA73B, ARG27G, ARG71B, ASN282B, ASP17G, ASP22G, ASP70B, GLN69B, GLY185B, LEU184B, LYS187B, LYS189B, LYS65B, PHE186B, PHE19G, PRO18G, PRO244B, PRO66B, THR67B, TYR139B, TYR20G, TYR21G, TYR23G, TYR68B, VAL183B, VAL72B
• B-C: ARG1003C, ARG1004C, GLN55B, GLN939C, GLU138B, ILE1001C, LEU1000C, LEU59B, LYS826C, MET57B, PHE938C, SER936C, THR60B, TYR68B, VAL56B
• G-C: GLY29G, ILE948C, LEU36G, LYS945C, PHE33G, PHE952C, THR25G, VAL26G
• G-E: ILE32E, ILE32G, ILE39E, ILE39G, ILE43E, ILE43G, ILE44E, ILE44G, LEU36E, LEU36G, PHE33E, PHE33G, SER47E, SER47G, VAL40E, VAL40G
• C-D: ALA47D, ALA73D, ALA855C, ALA867C, ALA984C, ARG182D, ARG27D, ARG290D, ARG294D, ARG71D, ARG886C, ARG904C, ARG972C, ARG998C, ASN181D, ASN869C, ASN882C, ASN889C, ASP289D, ASP296D, ASP70D, ASP885C, ASP890C, ASP893C, CYS45D, CYS983C, GLN256D, GLN292D, GLN55D, GLN69D, GLN79D, GLN82D, GLN849C, GLN84D, GLN854C, GLN897C, GLN898C, GLN903C, GLU1013C, GLU115C, GLU117C, GLU287D, GLU63D, GLU840C, GLU868C, GLU87D, GLU892C, GLU902C, GLU908C, GLY1008C, GLY185D, GLY247D, GLY284D, GLY293D, GLY48D, GLY52D, GLY76D, GLY848C, GLY851C, GLY857C, GLY858C, GLY870C, GLY896C, HIS875C, ILE35D, ILE49D, ILE51D, ILE54D, ILE61D, ILE777C, ILE785C, ILE80D, ILE843C, ILE850C, ILE853C, ILE865C, ILE874C, ILE888C, ILE906C, ILE991C, LEU180D, LEU184D, LEU249D, LEU250D, LEU36D, LEU37D, LEU46D, LEU58D, LEU77D, LEU856C, LEU866C, LEU872C, LEU976C, LEU990C, LYS1012C, LYS111D, LYS179D, LYS248D, LYS288D, LYS34D, LYS65D, LYS85D, LYS905C, LYS977C, MET57D, MET845C, MET852C, PHE108D, PHE186D, PHE291D, PHE295D, PHE33D, PHE38D, PHE42D, PHE50D, PHE64D, PHE859C, PHE860C, PHE863C, PHE871C, PHE909C, PHE915C, PHE982C, PRO257D, PRO66D, PRO74D, PRO75D, PRO81D, PRO873C, PRO975C, PRO978C, PRO986C, SER286D, SER31D, SER62D, SER83D, SER844C, SER894C, THR1014C, THR53D, THR60D, THR67D, THR78D, THR861C, THR86D, THR900C, THR910C, THR979C, TRP1009C, TRP32D, TRP887C, TRP899C, TRP980C, TYR139D, TYR243D, TYR245D, TYR246D, TYR254D, TYR285D, TYR39D, TYR43D, TYR68D, TYR847C, TYR862C, TYR895C, TYR901C, TYR974C, TYR987C, TYR994C, VAL1010C, VAL183D, VAL56D, VAL72D, VAL864C, VAL891C, VAL907C, VAL969C
• C-E: ALA34E, ALA35E, ALA37E, ALA956C, ALA958C, ALA959C, ARG27E, ASN28E, ASN869C, ASP22E, CYS964C, GLN897C, GLU24E, GLU953C, GLY29E, GLY30E, GLY41E, GLY950C, GLY966C, GLY968C, ILE32E, ILE39E, ILE43E, ILE44E, ILE45E, ILE906C, ILE946C, ILE948C, LEU31E, LEU36E, LEU42E, LEU46E, LEU951C, LEU957C, LEU961C, LEU976C, LYS945C, LYS977C, MET967C, MET973C, PHE19E, PHE33E, PHE38E, PHE949C, PHE952C, PHE960C, PRO965C, PRO975C, PRO978C, SER47E, SER962C, THR25E, THR910C, THR955C, THR979C, TRP980C, TRP981C, TYR20E, TYR21E, TYR23E, TYR963C, TYR974C, VAL26E, VAL40E, VAL810C, VAL907C, VAL969C
• D-E: ALA73D, ARG27E, ARG71D, ASN282D, ASP17E, ASP22E, ASP70D, GLN69D, GLY185D, LEU184D, LYS187D, LYS189D, LYS65D, PHE186D, PHE19E, PRO18E, PRO244D, PRO66D, THR67D, TYR139D, TYR20E, TYR21E, TYR23E, TYR68D, VAL183D, VAL72D