1M63

crystal structure of calcineurin-cyclophilin-cyclosporin shows common but distinct recognition of immunophilin-drug complexes

• Total interactions analyzed: 28
• Total true interactions: 20
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 169
  • Norm. En. per Res.: -3.6874
• 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	-26.1395	-13.2376	-527.995	-567.3722	162	19	27	24155	4	31	29
A-C	0.0	-13.1366	-77.641	-90.7776	68	1	0	3502	0	20	16
A-D	0.0	0.0	-25.7834	-25.7834	19	2	2	987	0	0	0
A-F	0.0	-3.3314	-13.0987	-16.4301	19	0	0	716	1	6	5
A-G	-9.5192	-3.147	-27.0013	-39.6675	32	2	0	1337	0	4	3
B-C	-5.1741	7.6931	-22.756	-20.237	34	7	0	1073	0	6	7
B-D	0.0	0.0	-0.0686	-0.0686	5	0	0	32	0	0	0
B-E	0.0	0.0	-0.8968	-0.8968	11	0	0	163	0	2	1
B-F	0.0	0.0	-0.4095	-0.4095	8	0	0	60	0	0	2
B-G	0.0	-12.6507	-5.9896	-18.6403	12	0	0	282	2	5	5
C-D	0.0	0.0	-3.985	-3.985	15	0	0	291	0	0	0
C-E	0.0	-6.0956	-26.3073	-32.4029	29	2	0	1272	1	5	5
C-F	0.0	-4.2611	-6.4857	-10.7468	11	0	0	316	1	5	5
C-G	0.0	-2.3752	-2.9465	-5.3217	24	0	0	498	0	14	10
E-F	-39.6211	-23.5724	-559.98	-623.1736	169	20	25	24738	4	29	29
E-G	-8.455	-8.8393	-106.384	-123.6782	70	2	0	4409	0	20	16
E-H	0.0	0.0	-20.9199	-20.9199	18	2	2	916	0	0	0
F-G	-7.3569	7.6191	-34.3454	-34.0832	40	2	0	1567	0	5	8
F-H	0.0	0.0	-0.1433	-0.1433	7	0	0	46	0	0	0
G-H	0.0	0.0	-5.8636	-5.8636	14	0	0	298	0	0	0

Interface residues

• A-B: ALA139B, ALA20A, ALA94B, ARG146B, ARG16A, ARG21B, ARG25B, ARG28A, ARG55A, ARG56B, ARG96B, ASN108B, ASN122B, ASN138B, ASN367A, ASN370A, ASN51B, ASP101B, ASP125B, ASP133B, ASP140B, ASP15A, ASP168B, ASP313A, ASP348A, ASP59B, ASP99B, CYS153B, CYS372A, GLN113B, GLN127B, GLN129B, GLN130B, GLN49B, GLN50B, GLN55B, GLN80B, GLU110B, GLU151B, GLU18B, GLU359A, GLU363A, GLU41B, GLU47B, GLU53A, GLY109B, GLY120B, GLY143B, GLY145B, GLY157B, GLY23B, GLY358A, GLY54A, GLY77B, HIS162B, HIS339A, ILE106B, ILE131B, ILE136B, ILE137B, ILE147B, ILE161B, ILE168A, ILE371A, ILE58B, ILE60B, ILE97B, LEU111B, LEU115B, LEU123B, LEU128B, LEU159B, LEU22B, LEU29B, LEU343A, LEU354A, LEU365A, LEU369A, LEU37B, LEU45B, LEU48B, LEU53B, LEU91B, LYS116B, LYS124B, LYS134B, LYS141B, LYS164B, LYS169A, LYS19A, LYS24B, 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, SER148B, SER26A, SER353A, SER44B, SER79B, SER82B, THR126B, THR135B, THR14A, THR351A, THR362A, TRP342A, TRP352A, TYR124A, TYR341A, TYR98B, VAL114B, VAL119B, VAL132B, VAL155B, VAL156B, VAL166B, VAL167B, VAL169B, VAL17A, VAL18A, VAL21A, VAL349A, VAL357A, VAL361A, VAL366A, VAL368A, VAL54B, VAL57B, VAL69B, VAL78B
• A-C: ALA103C, ALA117C, ARG122A, ARG144C, ARG148C, ARG55C, ARG69C, ASN149C, ASN310A, ASN316A, ASN345A, ASN367A, ASN71C, ASP121A, ASP285A, ASP313A, ASP66C, GLN111C, GLU120C, GLU143C, GLU158A, GLU359A, GLU363A, GLU81C, GLY146C, GLY150C, GLY358A, GLY59C, GLY72C, GLY74C, GLY75C, GLY80C, HIS151A, ILE56C, ILE57C, LEU122C, LEU312A, LEU354A, LYS118C, LYS125C, LYS151C, LYS360A, LYS82C, MET347A, PHE160A, PHE356A, PHE60C, PRO344A, PRO355A, PRO58C, SER147C, SER353A, THR107C, THR119C, THR161A, THR362A, THR68C, THR73C, TRP121C, TRP352A, TYR124A, TYR159A, TYR311A, TYR315A, VAL314A, VAL357A, VAL361A, VAL366A
• A-D: ALA11D, ARG122A, ASN345A, ASP313A, HIS339A, LEU312A, LEU343A, MET347A, PHE346A, PHE356A, PRO344A, PRO355A, SER353A, TRP342A, TRP352A, TYR124A, TYR341A, VAL314A, VAL9D
• A-F: ASN33F, ASP30F, ASP32F, ASP8A, GLN49F, GLU40F, GLU41F, GLU68F, LEU11A, LEU31F, LEU45F, LYS10A, LYS19A, MET43F, PRO9A, SER34F, SER38F, SER44F, THR13A
• A-G: ALA26G, ALA286A, ALA319A, ARG332A, ASN310A, ASN316A, ASN317A, ASN335A, ASN3G, ASN87G, ASP27G, ASP285A, CYS336A, GLN333A, GLU86G, ILE89G, LEU90G, LYS28G, LYS318A, LYS31G, MET1G, PHE25G, PHE334A, PHE88G, PRO30G, PRO338A, SER337A, TYR315A, VAL104A, VAL29G, VAL2G, VAL314A
• B-C: ALA103C, ARG69C, ASN102C, ASN106C, ASN121B, ASN122B, ASN51B, ASN71C, GLN50B, GLU47B, GLU81C, GLY104C, GLY120B, GLY72C, GLY80C, HIS70C, ILE161B, LEU159B, LYS125C, LYS151C, LYS163B, LYS164B, LYS82C, MET118B, MET165B, PHE81B, PRO105C, PRO46B, PRO52B, THR107C, THR73C, VAL119B, VAL166B, VAL167B
• B-D: ALA11D, ILE131B, LEU123B, VAL119B, VAL9D
• B-E: ALA20E, ASP15E, GLN49B, GLU40B, LEU45B, LYS19E, MET43B, PRO46B, SER44B, VAL17E, VAL18E
• B-F: ASN121B, ASN121F, ASP125F, GLN113B, GLN49B, GLN50B, GLU40F, LYS116F
• B-G: ASN106G, ASN121B, ASN87G, ASP125B, ASP85G, GLN127B, GLU84G, GLU86G, LYS124B, LYS31G, PRO105G, THR126B
• C-D: ALA103C, ALA11D, ARG148C, ARG55C, ASN149C, ASN71C, GLN63C, GLY150C, GLY72C, HIS54C, ILE57C, MET61C, PHE60C, THR73C, VAL9D
• C-E: ALA26C, ALA319E, ARG332E, ASN310E, ASN316E, ASN317E, ASN335E, ASN3C, ASN87C, ASP27C, ASP285E, CYS336E, GLN333E, GLU86C, ILE89C, LEU90C, LYS28C, LYS318E, LYS31C, MET1C, PHE25C, PHE334E, PHE88C, PRO30C, PRO338E, TYR315E, VAL29C, VAL2C, VAL314E
• C-F: ASN106C, ASN121F, ASN87C, ASP125F, ASP85C, GLN127F, GLU84C, GLU86C, LYS124F, PRO105C, THR126F
• C-G: ASN106C, ASN87C, ASN87G, ASP123C, ASP123G, ASP85C, ASP85G, GLU120C, GLU120G, GLY124C, GLY124G, ILE89C, ILE89G, LYS118G, LYS125C, LYS125G, LYS91C, LYS91G, PHE88C, PHE88G, PRO105C, PRO105G, TRP121C, TRP121G
• E-F: ALA139F, ALA20E, ALA94F, ARG146F, ARG16E, ARG21F, ARG25F, ARG28E, ARG55E, ARG56F, ARG96F, ASN108F, ASN122F, ASN138F, ASN367E, ASN370E, ASN51F, ASP101F, ASP103F, ASP125F, ASP133F, ASP140F, ASP144F, ASP15E, ASP160F, ASP168F, ASP30F, ASP313E, ASP348E, ASP99F, CYS153F, CYS372E, GLN113F, GLN127F, GLN129F, GLN130F, GLN50F, GLN55F, GLN80F, GLU110F, GLU151F, GLU359E, GLU363E, GLU41F, GLU47F, GLU53E, GLY109F, GLY120F, GLY145F, GLY157F, GLY158F, GLY23F, GLY358E, GLY54E, GLY77F, HIS162F, HIS339E, ILE106F, ILE131F, ILE136F, ILE137F, ILE147F, ILE161F, ILE168E, ILE371E, ILE58F, ILE60F, ILE97F, LEU111F, LEU115F, LEU123F, LEU128F, LEU159F, LEU22F, LEU29F, LEU31F, LEU343E, LEU354E, LEU365E, LEU369E, LEU37F, LEU45F, LEU48F, LEU53F, LEU91F, LYS116F, LYS124F, LYS134F, LYS164F, LYS167E, LYS169E, LYS19E, LYS24F, LYS27F, LYS28F, LYS360E, LYS52E, LYS90F, MET117F, MET118F, MET165F, MET347E, MET364E, MET43F, MET51E, PHE112F, PHE125E, PHE149F, PHE14F, PHE152F, PHE23E, PHE26F, PHE346E, PHE350E, PHE356E, PHE42F, PHE61F, PHE74F, PHE81F, PHE93F, PHE95F, PHE96E, PRO22E, PRO24E, PRO25E, PRO338E, PRO340E, PRO344E, PRO355E, PRO46F, PRO52F, SER107F, SER148F, SER26E, SER353E, SER44F, SER79F, THR126F, THR135F, THR14E, THR351E, THR362E, TRP342E, TRP352E, TYR124E, TYR170E, TYR341E, TYR98F, VAL114F, VAL119F, VAL132F, VAL155F, VAL156F, VAL166F, VAL167F, VAL169F, VAL17E, VAL18E, VAL21E, VAL349E, VAL357E, VAL361E, VAL366E, VAL368E, VAL39F, VAL54F, VAL57F, VAL69F, VAL78F
• E-G: ALA103G, ALA117G, ARG122E, ARG144G, ARG148G, ARG55G, ARG69G, ASN149G, ASN316E, ASN345E, ASN367E, ASN370E, ASN71G, ASP121E, ASP313E, ASP66G, GLN111G, GLN164E, GLU120G, GLU143G, GLU158E, GLU359E, GLU363E, GLY123E, GLY146G, GLY150G, GLY358E, GLY59G, GLY72G, GLY74G, GLY75G, HIS151E, HIS92E, ILE56G, ILE57G, LEU122G, LEU312E, LEU354E, LYS118G, LYS151G, LYS360E, LYS76G, LYS82G, MET347E, PHE145G, PHE160E, PHE162E, PHE356E, PHE60G, PRO344E, PRO355E, PRO58G, SER147G, SER353E, THR107G, THR119G, THR161E, THR362E, THR68G, THR73G, TRP121G, TRP352E, TYR124E, TYR159E, TYR311E, TYR315E, VAL314E, VAL357E, VAL361E, VAL366E
• E-H: ALA11H, ASN345E, ASP313E, HIS339E, LEU312E, LEU343E, MET347E, PHE346E, PHE356E, PRO344E, PRO355E, SER353E, TRP342E, TRP352E, TYR124E, TYR341E, VAL314E, VAL9H
• F-G: ALA103G, ARG69G, ASN102G, ASN106G, ASN108G, ASN121F, ASN122F, ASN51F, ASN71G, GLN49F, GLN50F, GLU47F, GLU81G, GLY104G, GLY120F, GLY72G, GLY80G, HIS162F, HIS70G, ILE161F, LEU159F, LYS124F, LYS125G, LYS151G, LYS164F, LYS76G, LYS82G, MET118F, MET165F, PHE83G, PRO105G, PRO46F, PRO52F, SER77G, THR107G, THR68G, THR73G, TYR79G, VAL119F, VAL166F
• F-H: ALA11H, ASN122F, GLN127F, ILE131F, LEU123F, VAL119F, VAL9H
• G-H: ALA103G, ALA11H, ARG148G, ARG55G, ASN149G, ASN71G, GLN63G, GLY150G, GLY72G, HIS54G, ILE57G, PHE60G, THR73G, VAL9H