3LL8

crystal structure of calcineurin in complex with akap79 peptide

• Total interactions analyzed: 10
• Total true interactions: 6
• Strongest Interaction:
  • Chains: E-A
  • Int. Res.: 50
  • Norm. En. per Res.: -5.8154
• 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
E-A	-86.2018	-25.0124	-179.554	-290.7682	50	18	6	7455	2	8	7
A-B	-86.5207	-22.6857	-557.095	-666.3014	160	22	25	24590	4	36	35
A-C	-20.2072	2.9436	-238.441	-255.7046	145	10	5	10184	3	29	42
A-D	-7.4933	-7.1916	-41.5388	-56.2237	42	1	0	1914	1	10	12
B-C	-20.6732	-13.477	-46.3714	-80.5216	44	4	0	1983	2	11	12
C-D	-80.2497	-27.5692	-555.089	-662.9078	162	24	24	24056	4	34	34

Interface residues

• E-A: ALA286A, ALA319A, ALA320A, ALA7E, ARG332A, ASN192A, ASN326A, ASN327A, ASN330A, ASN335A, ASP12E, CYS336A, GLN194A, GLN333A, GLU103A, GLU14E, GLU325A, GLU4E, GLY105A, GLY298A, ILE10E, ILE303A, ILE331A, ILE6E, ILE8E, ILE9E, LEU275A, LEU322A, LYS100A, LYS293A, LYS318A, LYS323A, MET191A, MET290A, MET329A, PHE195A, PHE299A, PHE334A, PRO300A, PRO5E, SER276A, THR11E, THR13E, THR296A, THR297A, TYR288A, TYR324A, VAL104A, VAL321A, VAL328A
• A-B: ALA139B, ALA20A, ALA94B, ARG146B, ARG16A, ARG21B, ARG25B, ARG28A, ARG55A, ARG56B, ASN108B, ASN122B, ASN138B, ASN367A, ASN370A, ASN51B, ASP101B, ASP125B, ASP133B, ASP140B, ASP144B, ASP15A, ASP160B, ASP168B, ASP348A, ASP59B, ASP99B, CYS153B, GLN113B, GLN127B, GLN129B, GLN130B, GLN49B, GLN50B, GLN55B, GLN80B, GLU110B, GLU151B, GLU18B, GLU359A, GLU363A, GLU41B, GLU47B, GLU53A, GLY109B, GLY143B, GLY145B, GLY157B, GLY158B, GLY358A, GLY54A, GLY77B, HIS162B, HIS27A, HIS339A, ILE106B, ILE131B, ILE136B, ILE137B, ILE147B, ILE161B, ILE168A, ILE58B, ILE60B, ILE75B, ILE97B, LEU111B, LEU115B, LEU123B, LEU128B, LEU159B, LEU22B, LEU29B, LEU343A, LEU354A, LEU365A, LEU369A, LEU37B, LEU45B, LEU48B, LEU53B, LEU91B, LYS116B, LYS124B, LYS134B, LYS163B, LYS164B, LYS167A, LYS169A, LYS19A, LYS28B, LYS360A, LYS52A, LYS90B, MET100B, MET117B, MET118B, MET165B, MET347A, MET364A, PHE112B, PHE125A, PHE152B, PHE23A, PHE26B, PHE346A, PHE350A, PHE356A, PHE42B, PHE61B, PHE74B, PHE81B, PHE93B, PHE95B, PHE96A, PRO22A, PRO24A, PRO25A, PRO338A, PRO340A, PRO344A, PRO355A, PRO46B, PRO52B, SER107B, SER26A, SER353A, SER79B, SER82B, THR126B, THR135B, THR14A, THR351A, THR362A, TRP342A, TRP352A, TYR124A, TYR170A, TYR341A, TYR98B, VAL114B, VAL119B, VAL132B, VAL155B, VAL156B, VAL166B, VAL167B, VAL169B, VAL17A, VAL18A, VAL21A, VAL349A, VAL357A, VAL361A, VAL366A, VAL368A, VAL54B, VAL57B, VAL69B, VAL78B
• A-C: ALA223A, ALA223C, ARG122A, ARG122C, ARG154A, ARG154C, ARG254A, ARG254C, ASN150A, ASN150C, ASN207A, ASN207C, ASN251A, ASN251C, ASN310A, ASN316A, ASN316C, ASN345A, ASN345C, ASN367A, ASN367C, ASP121A, ASP211A, ASP211C, ASP229C, ASP238A, ASP238C, ASP313A, ASP313C, ASP348C, CYS153A, CYS153C, CYS228C, CYS256A, CYS256C, GLN164A, GLN164C, GLU158A, GLU158C, GLU205A, GLU205C, GLU237A, GLU237C, GLU246C, GLU359A, GLU359C, GLU363A, GLU363C, GLY123A, GLY123C, GLY225A, GLY225C, GLY255A, GLY255C, HIS151A, HIS151C, HIS155A, HIS155C, HIS250A, HIS250C, HIS339A, HIS339C, ILE206A, ILE206C, LEU156A, LEU156C, LEU215A, LEU215C, LEU236A, LEU236C, LEU312A, LEU312C, LEU343A, LEU343C, LEU354A, LEU354C, LYS214A, LYS214C, LYS360A, LYS360C, MET347A, MET347C, PHE160A, PHE160C, PHE248A, PHE248C, PHE259A, PHE259C, PHE346A, PHE350A, PHE350C, PHE356A, PHE356C, PRO204A, PRO204C, PRO226A, PRO226C, PRO344A, PRO344C, PRO355A, PRO355C, SER257A, SER257C, SER353A, SER353C, THR157A, THR157C, THR161A, THR161C, THR208A, THR208C, THR249A, THR249C, THR252A, THR252C, THR351A, THR351C, TRP232A, TRP232C, TRP342A, TRP342C, TRP352A, TRP352C, TYR124A, TYR124C, TYR159A, TYR159C, TYR224A, TYR224C, TYR258A, TYR258C, TYR311A, TYR311C, TYR315A, TYR315C, TYR341A, TYR341C, VAL253A, VAL253C, VAL314A, VAL314C, VAL349C, VAL357A, VAL366A, VAL366C
• A-D: ALA264A, ASN121D, ASN122D, ASN207A, ASP125D, ASP210A, ASP211A, ASP216A, GLN127D, GLN245A, GLN49D, GLN50D, GLU205A, GLU246A, GLU267A, GLU47D, GLY120D, HIS247A, HIS250A, HIS271A, ILE131D, ILE161D, LEU123D, LEU159D, LYS124D, LYS164D, LYS214A, LYS219A, LYS243A, MET118D, PHE248A, PRO204A, PRO52D, SER203A, SER261A, THR208A, THR244A, THR249A, TYR224A, TYR258A, TYR260A, VAL119D
• B-C: ALA264C, ASN121B, ASN122B, ASN207C, ASN51B, ASP125B, ASP216C, GLN127B, GLN245C, GLN50B, GLU205C, GLU246C, GLU267C, GLU47B, GLY120B, HIS247C, HIS250C, HIS271C, ILE131B, ILE161B, LEU123B, LEU159B, LYS116B, LYS124B, LYS164B, LYS214C, LYS219C, LYS243C, MET118B, PHE248C, PRO204C, PRO222C, PRO226C, PRO263C, PRO52B, SER203C, SER261C, THR208C, THR244C, THR249C, TYR224C, TYR258C, TYR260C, VAL119B
• C-D: ALA139D, ALA20C, ALA94D, ARG146D, ARG16C, ARG21D, ARG25D, ARG28C, ARG55C, ARG56D, ARG96D, ASN108D, ASN122D, ASN138D, ASN367C, ASN370C, ASN51D, ASP101D, ASP125D, ASP133D, ASP140D, ASP144D, ASP15C, ASP160D, ASP168D, ASP313C, ASP348C, ASP59D, ASP99D, CYS153D, GLN113D, GLN127D, GLN129D, GLN130D, GLN50D, GLN55D, GLN80D, GLU110D, GLU151D, GLU18D, GLU359C, GLU363C, GLU41D, GLU47D, GLU53C, GLY109D, GLY143D, GLY145D, GLY157D, GLY358C, GLY54C, GLY77D, HIS162D, HIS27C, HIS339C, ILE106D, ILE131D, ILE136D, ILE137D, ILE147D, ILE161D, ILE168C, ILE58D, ILE60D, ILE75D, ILE97D, LEU111D, LEU115D, LEU123D, LEU128D, LEU159D, LEU22D, LEU29D, LEU343C, LEU354C, LEU365C, LEU369C, LEU37D, LEU45D, LEU48D, LEU53D, LEU91D, LYS116D, LYS124D, LYS134D, LYS141D, LYS163D, LYS164D, LYS167C, LYS169C, LYS19C, LYS28D, LYS360C, LYS52C, LYS90D, MET100D, MET117D, MET118D, MET165D, MET347C, MET364C, MET43D, PHE112D, PHE125C, PHE152D, PHE23C, PHE26D, PHE346C, PHE350C, PHE356C, PHE42D, PHE61D, PHE74D, PHE81D, PHE93D, PHE95D, PHE96C, PRO22C, PRO24C, PRO25C, PRO338C, PRO340C, PRO344C, PRO355C, PRO46D, PRO52D, SER107D, SER148D, SER26C, SER353C, SER79D, THR126D, THR135D, THR14C, THR351C, THR362C, TRP342C, TRP352C, TYR124C, TYR341C, TYR98D, VAL114D, VAL119D, VAL132D, VAL155D, VAL156D, VAL166D, VAL167D, VAL169D, VAL17C, VAL18C, VAL21C, VAL349C, VAL357C, VAL361C, VAL366C, VAL368C, VAL39D, VAL54D, VAL57D, VAL69D, VAL78D