2P6B

crystal structure of human calcineurin in complex with pvivit peptide

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: E-A
  • Int. Res.: 58
  • Norm. En. per Res.: -5.0727
• Hub Node: A(2)

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	-88.0194	14.8901	-221.086	-294.2153	58	22	4	8442	0	9	10
E-C	-66.6032	-17.1399	-92.5866	-176.3298	41	8	3	4228	2	4	5
A-B	-81.5542	-18.4773	-522.588	-622.6195	150	33	21	22326	4	33	33
A-C	-8.8422	-16.2701	-47.5649	-72.6772	42	9	1	2340	2	5	3
C-D	-58.2515	-16.3257	-565.624	-640.2012	158	48	25	24886	4	36	36

Interface residues

• E-A: ALA286A, ALA319A, ALA320A, ARG289A, ARG332A, ASN192A, ASN326A, ASN327A, ASN330A, ASN335A, CYS336A, GLN194A, GLN333A, GLU103A, GLU15E, GLU16E, GLU325A, GLY105A, GLY12E, GLY298A, HIS14E, HIS5E, ILE10E, ILE303A, ILE331A, ILE8E, LEU275A, LEU278A, LEU322A, LYS100A, LYS293A, LYS318A, LYS323A, MET191A, MET290A, MET329A, PHE102A, PHE195A, PHE299A, PHE334A, PRO13E, PRO300A, PRO309A, PRO4E, PRO6E, SER276A, SER294A, SER337A, THR11E, THR296A, THR297A, TYR288A, TYR324A, VAL104A, VAL321A, VAL328A, VAL7E, VAL9E
• E-C: ALA286C, ARG332C, ASN326C, ASN327C, ASN330C, ASN335C, GLN194C, GLN333C, GLU15E, GLU16E, GLU325C, GLY12E, GLY298C, HIS14E, HIS5E, ILE10E, ILE303C, ILE331C, ILE8E, LEU275C, LEU322C, LYS293C, LYS318C, LYS323C, MET290C, MET329C, PHE195C, PHE299C, PRO13E, PRO300C, PRO4E, PRO6E, SER276C, THR11E, THR296C, THR297C, TYR288C, TYR324C, VAL328C, VAL7E, VAL9E
• 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, ASP348A, ASP59B, ASP99B, CYS153B, GLN113B, GLN127B, GLN129B, GLN130B, GLN49B, GLN50B, GLN55B, GLN80B, GLU110B, GLU151B, GLU359A, GLU363A, GLU41B, GLU47B, GLU53A, GLY109B, GLY143B, GLY145B, GLY157B, GLY158B, GLY358A, GLY54A, GLY77B, HIS27A, HIS339A, ILE106B, ILE131B, ILE136B, ILE137B, ILE147B, ILE168A, ILE58B, ILE60B, ILE75B, ILE97B, LEU111B, LEU115B, LEU123B, LEU128B, LEU159B, LEU22B, LEU29B, LEU343A, LEU354A, LEU365A, LEU369A, LEU37B, LEU45B, LEU48B, LEU53B, LEU91B, LYS116B, LYS124B, LYS134B, LYS167A, LYS169A, LYS19A, LYS28B, LYS360A, LYS52A, LYS90B, MET100B, MET117B, MET118B, 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, SER148B, SER26A, SER353A, SER79B, THR126B, THR135B, THR14A, THR351A, THR362A, TRP342A, TRP352A, TYR124A, TYR170A, TYR341A, TYR98B, VAL114B, VAL119B, VAL132B, VAL155B, VAL156B, VAL17A, VAL18A, VAL21A, VAL349A, VAL357A, VAL361A, VAL366A, VAL368A, VAL54B, VAL57B, VAL69B, VAL78B
• A-C: ALA286A, ARG332A, ARG332C, ASN326A, ASN326C, ASN327A, ASN327C, ASN330A, ASN330C, ASN335A, GLN295C, GLN333A, GLU325A, GLU325C, GLY298A, GLY298C, ILE331A, ILE331C, LEU275C, LYS293A, LYS293C, LYS318A, LYS318C, LYS323A, MET290A, MET290C, MET329A, MET329C, PHE299A, PHE299C, PRO300A, PRO300C, PRO84A, SER294C, THR296C, THR297A, THR297C, TYR288A, TYR288C, TYR324A, VAL328A, VAL328C
• C-D: ALA139D, ALA20C, ALA94D, ARG146D, ARG16C, ARG21D, ARG25D, ARG28C, ARG55C, ARG56D, ARG96D, ASN108D, ASN122D, ASN138D, ASN367C, ASN370C, ASN51D, ASP101D, ASP103D, ASP125D, ASP133D, ASP140D, ASP144D, ASP15C, ASP160D, ASP348C, ASP59D, ASP99D, CYS153D, GLN113D, GLN127D, GLN129D, GLN130D, GLN49D, GLN50D, GLN55D, GLN80D, GLU110D, GLU151D, GLU18D, GLU359C, GLU363C, GLU47D, GLU53C, GLY109D, GLY143D, GLY145D, GLY157D, GLY158D, 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, LYS169C, LYS19C, LYS28D, LYS360C, LYS52C, LYS90D, MET100D, MET117D, MET118D, MET165D, MET347C, MET364C, PHE112D, PHE125C, PHE152D, PHE23C, PHE26D, PHE346C, PHE350C, PHE356C, PHE42D, PHE61D, PHE74D, PHE81D, PHE93D, PHE95D, PHE96C, PRO22C, PRO24C, PRO25C, PRO340C, PRO344C, PRO355C, PRO46D, PRO52D, SER107D, SER148D, SER26C, SER353C, SER79D, SER82D, THR126D, THR135D, THR14C, THR351C, THR362C, TRP342C, TRP352C, TYR124C, TYR341C, TYR98D, VAL114D, VAL119D, VAL132D, VAL155D, VAL156D, VAL166D, VAL167D, VAL17C, VAL18C, VAL21C, VAL349C, VAL357C, VAL361C, VAL366C, VAL368C, VAL54D, VAL57D, VAL69D, VAL78D