Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
[Download fasta file] - [Download text file]

Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: P5A_A_24(2J3L) / Model_51(2J3L/A) = [9.2] Download671.7110.55MRTSRFLFATLRETPNDAEVISHQLMLRAGMIRKLASGLYTWLPMGTRVLKKVDAIVREEMNRSGAMEVFMPVTQPASLWEESGRYEQYGPGLLRFKDRHDNPFVLGPTHEEVITDLARNELKSYKQLPVNFYQIQTKFRDEIRPRFGVMRSREFIMKDAYSFHATQESLQETYNVMYDTYSRIFTRLGLDFRPVQADTGSIGGSASHEFHVLAASGEDDIAFSTESDYAANVEMAEAVLVGERAAPTQEFKLVETPNQKTIADVCQFLNADPKQSVKALLVQGVADEKGNVPVVALFLRGDHELNEIKAEKHPLVAAPLAFATEEQLQAFGLTAGFTGPQGLVEKGITVIVDRAASVLSDFVAGANEADKHAVGVNWERDAQITEVFDLRNVVEGDPSPDGKGTLQIKCGIEVGHIFQLGTKYSEALGCKVLGEDGKPFTVTMGCYGIGVTRVVAAAIEQNYDDKGIIWPQAIAPFEIAIVPMNAHKSPRTLEAAEALYAELQAQGFDVLLDDRNERPGVKFSDLELMGIPHRIVIGEKGLDAGTFEYKGRRDAEASNLTKEELLAKLAR
Complex: ATP_A_3(2J3M) / Model_62(2J3M/A) = [8.0] Download1124.01-2.40MRTSRFLFATLRETPNDAEVISHQLMLRAGMIRKLASGLYTWLPMGTRVLKKVDAIVREEMNRSGAMEVFMPVTQPASLWEESGRYEQYGPGLLRFKDRHDNPFVLGPTHEEVITDLARNELKSYKQLPVNFYQIQTKFRDEIRPRFGVMRSREFIMKDAYSFHATQESLQETYNVMYDTYSRIFTRLGLDFRPVQADTGSIGGSASHEFHVLAASGEDDIAFSTESDYAANVEMAEAVLVGERAAPTQEFKLVETPNQKTIADVCQFLNADPKQSVKALLVQGVADEKGNVPVVALFLRGDHELNEIKAEKHPLVAAPLAFATEEQLQAFGLTAGFTGPQGLVEKGITVIVDRAASVLSDFVAGANEADKHAVGVNWERDAQITEVFDLRNVVEGDPSPDGKGTLQIKCGIEVGHIFQLGTKYSEALGCKVLGEDGKPFTVTMGCYGIGVTRVVAAAIEQNYDDKGIIWPQAIAPFEIAIVPMNAHKSPRTLEAAEALYAELQAQGFDVLLDDRNERPGVKFSDLELMGIPHRIVIGEKGLDAGTFEYKGRRDAEASNLTKEELLAKLAR
Consensus
[pKd Mean = 8.60]		-897
(s=226)		4
(s=6)		MRTSRFLFATLRETPNDAEVISHQLMLRAGMIRKLASGLYTWLPMGTRVLKKVDAIVREEMNRSGAMEVFMPVTQPASLWEESGRYEQYGPGLLRFKDRHDNPFVLGPTHEEVITDLARNELKSYKQLPVNFYQIQTKFRDEIRPRFGVMRSREFIMKDAYSFHATQESLQETYNVMYDTYSRIFTRLGLDFRPVQADTGSIGGSASHEFHVLAASGEDDIAFSTESDYAANVEMAEAVLVGERAAPTQEFKLVETPNQKTIADVCQFLNADPKQSVKALLVQGVADEKGNVPVVALFLRGDHELNEIKAEKHPLVAAPLAFATEEQLQAFGLTAGFTGPQGLVEKGITVIVDRAASVLSDFVAGANEADKHAVGVNWERDAQITEVFDLRNVVEGDPSPDGKGTLQIKCGIEVGHIFQLGTKYSEALGCKVLGEDGKPFTVTMGCYGIGVTRVVAAAIEQNYDDKGIIWPQAIAPFEIAIVPMNAHKSPRTLEAAEALYAELQAQGFDVLLDDRNERPGVKFSDLELMGIPHRIVIGEKGLDAGTFEYKGRRDAEASNLTKEELLAKLAR



Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)


Res_NameRes_NumRes_AtNb_ContactsNb_ComplexesNb[At_Ligand]
GLY38CA323[N],
GLY38C222[N],
GLY38O824[N], 4[C],
TYR40CE1221[N], 1[C],
TYR40CD1121[N],
TRP42CZ2121[C],
ARG85CZ521[O], 1[N], 3[C],
TYR89CZ621[C], 4[O], 1[P],
TYR89CE1521[C], 4[O],
TYR89CE2323[O],
PRO108CG121[O],
PRO108CB323[O],
PRO108CA222[O],
PRO108O33210[O], 1[P], 6[N], 1[S], 15[C],
PRO108C1424[C], 1[S], 3[N], 1[P], 5[O],
THR109CG21425[C], 1[S], 2[N], 1[P], 5[O],
THR109N1024[O], 4[C], 2[N],
THR109O422[C], 1[N], 1[O],
THR109OG11921[P], 8[O], 7[C], 1[S], 2[N],
THR109C721[O], 1[N], 5[C],
THR109CA1425[C], 2[N], 1[S], 1[P], 5[O],
THR109CB1928[O], 1[P], 2[N], 1[S], 7[C],
HIS110CB321[N], 2[C],
HIS110N725[C], 1[N], 1[O],
HIS110O221[N], 1[C],
HIS110C421[N], 3[C],
HIS110CA523[C], 1[N], 1[O],
HIS110CD2221[C], 1[N],
HIS110CG221[N], 1[C],
GLU111OE21421[P], 5[O], 5[C], 2[N], 1[S],
GLU111CG721[N], 5[C], 1[O],
GLU111C221[N], 1[C],
GLU111CB423[C], 1[N],
GLU111OE11123[O], 5[C], 1[S], 2[N],
GLU111CD922[O], 5[C], 2[N],
GLU111CA423[C], 1[N],
GLU111N721[N], 5[C], 1[O],
GLN134NE2121[C],
LYS138O1125[N], 6[C],
LYS138C824[N], 4[C],
LYS138CB2725[O], 10[N], 12[C],
LYS138CE1325[O], 7[C], 1[N],
LYS138NZ522[C], 1[N], 2[O],
LYS138CD1322[N], 5[C], 6[O],
LYS138CG2827[N], 16[C], 5[O],
PHE139CA222[N],
PHE139N121[N],
PHE139C422[N], 2[C],
PHE139O222[N],
ARG140O1026[N], 4[C],
ARG140CD4523[P], 14[O], 16[C], 1[S], 11[N],
ARG140CB21210[C], 8[N], 3[O],
ARG140CA1026[N], 4[C],
ARG140C925[N], 4[C],
ARG140CG2827[O], 2[P], 10[N], 9[C],
ARG140N1026[N], 4[C],
ARG140CZ58212[N], 1[S], 25[C], 17[O], 3[P],
ARG140NE52212[N], 1[S], 22[C], 14[O], 3[P],
ASP141CA121[N],
ASP141N222[N],
ASP141C222[N],
GLU142OE22422[P], 6[O], 9[C], 7[N],
GLU142OE135210[N], 12[C], 10[O], 3[P],
GLU142CG23210[C], 10[N], 1[P], 2[O],
GLU142CD2826[O], 2[P], 10[N], 10[C],
GLU142O121[N],
GLU142C222[N],
GLU142N422[N], 2[C],
GLU142CA422[N], 2[C],
GLU142CB1126[N], 4[C], 1[O],
ILE143N121[N],
ARG144O423[N], 1[C],
ARG144C222[N],
PRO145C121[N],
PRO145CA421[C], 3[N],
PRO145N121[N],
PRO145CB322[N], 1[C],
ARG146N121[N],
ARG146O121[N],
GLY148C422[C], 2[N],
GLY148O925[N], 4[C],
VAL149CG2222[C],
VAL149N422[N], 2[C],
VAL149CG1523[C], 2[N],
VAL149C1426[N], 8[C],
VAL149CB624[N], 2[C],
VAL149CA824[N], 4[C],
VAL149O22211[C], 10[N], 1[O],
MET150CG422[N], 2[C],
MET150O34210[N], 16[C], 7[O], 1[P],
MET150N1426[N], 8[C],
MET150CA1728[C], 8[N], 1[O],
MET150C29214[C], 10[N], 1[P], 4[O],
MET150CB1221[O], 5[N], 6[C],
ARG151C21210[N], 10[C], 1[O],
ARG151CA25212[C], 10[N], 1[P], 2[O],
ARG151O1628[N], 8[C],
ARG151CD24210[C], 9[N], 1[P], 4[O],
ARG151NE2222[P], 5[O], 7[C], 8[N],
ARG151N22210[C], 10[N], 2[O],
ARG151CZ2226[N], 7[C], 7[O], 2[P],
ARG151CB24210[C], 10[N], 1[P], 3[O],
ARG151CG2421[P], 3[O], 10[C], 10[N],
SER152CA18210[N], 8[C],
SER152CB18210[N], 8[C],
SER152OG1426[N], 8[C],
SER152O20210[C], 10[N],
SER152C20210[N], 10[C],
SER152N20210[N], 10[C],
ARG153N1427[N], 7[C],
ARG153CA1125[N], 6[C],
ARG153C1024[N], 6[C],
ARG153CB622[C], 4[N],
ARG153CG522[C], 3[N],
ARG153CD121[N],
ARG153O1024[N], 6[C],
GLU154C1426[N], 8[C],
GLU154O1428[C], 6[N],
GLU154N925[C], 4[N],
GLU154CA824[N], 4[C],
PHE155CA21210[N], 11[C],
PHE155CD127214[C], 10[N], 3[O],
PHE155CB2622[O], 14[C], 10[N],
PHE155CG34218[C], 10[N], 6[O],
PHE155C2229[N], 11[C], 2[O],
PHE155CZ49211[N], 1[S], 21[C], 14[O], 2[P],
PHE155O1728[N], 8[C], 1[O],
PHE155CE14322[P], 11[O], 20[C], 10[N],
PHE155N1729[N], 8[C],
PHE155CE25122[P], 16[O], 21[C], 11[N], 1[S],
PHE155CD239220[C], 10[N], 1[P], 8[O],
ILE156CA1326[C], 5[N], 2[O],
ILE156C2324[O], 6[N], 13[C],
ILE156N1822[O], 10[C], 6[N],
ILE156CB221[N], 1[C],
ILE156O32220[C], 8[N], 4[O],
MET157O422[O], 2[C],
MET157SD46214[O], 2[P], 1[S], 8[N], 21[C],
MET157CA3025[N], 18[C], 7[O],
MET157CE57225[C], 1[S], 12[N], 2[P], 17[O],
MET157CB4729[N], 1[S], 24[C], 12[O], 1[P],
MET157CG49214[O], 1[P], 1[S], 9[N], 24[C],
MET157N2123[O], 13[C], 5[N],
MET157C1422[N], 8[C], 4[O],
LYS158N1027[C], 3[O],
LYS158CG121[C],
LYS158CA722[O], 5[C],
LYS158NZ323[C],
LYS158C14210[C], 1[N], 3[O],
LYS158O2428[O], 14[C], 2[N],
LYS158CE323[C],
LYS158CB121[C],
LYS158CD121[C],
ASP159N1122[O], 1[N], 8[C],
ASP159OD2725[C], 1[N], 1[O],
ASP159CB1622[N], 9[C], 5[O],
ASP159C521[N], 4[C],
ASP159O421[N], 3[C],
ASP159CA1222[O], 2[N], 8[C],
ASP159CG921[O], 1[N], 7[C],
ASP159OD1721[O], 5[C], 1[N],
ALA160O625[C], 1[N],
ALA160CB323[C],
ALA160CA423[C], 1[N],
ALA160N524[C], 1[N],
ALA160C524[C], 1[N],
TYR161CD2521[N], 4[C],
TYR161CE2524[C], 1[N],
TYR161CB322[C], 1[N],
TYR161CE1725[C], 1[N], 1[O],
TYR161N423[C], 1[N],
TYR161CG521[N], 4[C],
TYR161CZ721[O], 1[N], 5[C],
TYR161CD1524[C], 1[N],
TYR161CA222[C],
TYR181CZ524[C], 1[O],
TYR181CE2926[C], 3[O],
TYR181CD2121[O],
PHE185CE2222[O],
PHE185CZ424[O],
PHE185CE1121[O],
ALA197CB323[O],
ASP198O824[O], 2[P], 1[S], 1[N],
ASP198C121[O],
ASP198N121[O],
ASP198CB121[O],
SER201O822[N], 1[S], 2[C], 3[O],
SER201C822[C], 2[N], 1[S], 3[O],
SER201OG521[S], 1[N], 1[C], 2[O],
SER201CB822[C], 1[N], 1[S], 4[O],
SER201CA522[O], 1[C], 1[N], 1[S],
ILE202O221[C], 1[N],
ILE202CA1023[O], 1[S], 2[N], 4[C],
ILE202CG11123[O], 5[C], 1[S], 2[N],
ILE202CG21324[O], 2[N], 1[S], 6[C],
ILE202CD11123[O], 5[C], 2[N], 1[S],
ILE202C221[N], 1[C],
ILE202N923[O], 3[C], 1[S], 2[N],
ILE202CB1121[S], 2[N], 5[C], 3[O],
SER207OG222[O],
HIS208O424[O],
GLU209CA621[C], 5[O],
GLU209OE2424[O],
GLU209CG1523[P], 9[O], 2[C], 1[S],
GLU209CD1028[O], 2[P],
GLU209CB826[O], 2[C],
GLU209C222[O],
GLU209OE11323[P], 10[O],
GLU209N121[O],
PHE210N523[O], 2[C],
PHE210CA323[O],
PHE210CG121[O],
PHE210CB323[O],
PHE210C524[O], 1[C],
PHE210O1026[C], 4[O],
PHE210CD2222[O],
HIS211N121[O],
HIS211NE2424[O],
HIS211ND1121[O],
HIS211CD2222[O],
HIS211CE1121[O],
GLU218CA423[O], 1[P],
GLU218OE2421[P], 3[O],
GLU218CB421[P], 3[O],
GLU218CG423[O], 1[P],
GLU218C321[P], 2[O],
GLU218OE1521[P], 4[O],
GLU218N321[P], 2[O],
GLU218O222[O],
GLU218CD421[P], 3[O],
ASP219OD1725[O], 2[P],
ASP219N322[O], 1[P],
ASP219CA322[O], 1[P],
ASP219CG722[P], 5[O],
ASP219CB321[P], 2[O],
ASP219OD21129[O], 2[P],
ASN232ND2222[O],
ASN232CG121[O],
GLU234OE2322[O], 1[P],
GLU234OE1222[O],
GLU234CD222[O],
GLY411C121[O],
GLY411O121[O],
ILE412N121[O],
ILE412C1227[O], 1[P], 4[C],
ILE412CG21321[N], 6[C], 5[O], 1[P],
ILE412CA521[P], 3[O], 1[C],
ILE412CB323[O],
ILE412O823[C], 5[O],
ILE412CG1121[O],
GLU413OE249220[O], 3[P], 6[N], 1[S], 19[C],
GLU413N1921[N], 7[C], 9[O], 2[P],
GLU413C3925[N], 15[C], 16[O], 3[P],
GLU413CA2922[N], 11[C], 14[O], 2[P],
GLU413CB4023[P], 17[O], 15[C], 1[S], 4[N],
GLU413CD4321[S], 5[N], 15[C], 19[O], 3[P],
GLU413CG41219[O], 3[P], 4[N], 1[S], 14[C],
GLU413OE14021[S], 4[N], 13[C], 19[O], 3[P],
GLU413O49220[C], 8[N], 1[S], 3[P], 17[O],
VAL414O28210[O], 14[C], 4[N],
VAL414CA2528[O], 4[N], 13[C],
VAL414CG2824[O], 4[C],
VAL414CB1228[C], 4[O],
VAL414CG1824[O], 4[C],
VAL414C30214[C], 4[N], 12[O],
VAL414N26210[O], 1[P], 3[N], 12[C],
GLY415C32213[C], 1[S], 2[N], 2[P], 14[O],
GLY415O2922[P], 14[O], 10[C], 1[S], 2[N],
GLY415N30214[O], 1[P], 2[N], 1[S], 12[C],
GLY415CA3021[S], 3[N], 12[C], 13[O], 1[P],
HIS416CE127214[O], 2[P], 1[S], 1[N], 9[C],
HIS416CB4222[P], 18[O], 17[C], 4[N], 1[S],
HIS416NE22127[C], 1[S], 1[N], 2[P], 10[O],
HIS416ND13623[P], 19[O], 12[C], 1[S], 1[N],
HIS416O3121[S], 2[N], 13[C], 14[O], 1[P],
HIS416CA3421[S], 1[N], 14[C], 16[O], 2[P],
HIS416N35214[C], 2[N], 1[S], 2[P], 16[O],
HIS416CD22322[P], 10[O], 9[C], 1[S], 1[N],
HIS416C30212[C], 1[S], 2[N], 1[P], 14[O],
HIS416CG3522[P], 18[O], 12[C], 2[N], 1[S],
ILE417CB222[C],
ILE417CA926[C], 1[N], 2[O],
ILE417N1821[P], 5[O], 10[C], 1[N], 1[S],
ILE417CG2222[C],
ILE417C722[O], 4[C], 1[N],
ILE417O522[O], 2[C], 1[N],
PHE418CD21525[C], 2[N], 1[S], 1[P], 6[O],
PHE418CE12822[P], 12[O], 11[C], 1[S], 2[N],
PHE418CD12228[C], 1[S], 2[N], 1[P], 10[O],
PHE418CE22121[S], 2[N], 7[C], 9[O], 2[P],
PHE418CB822[N], 5[C], 1[O],
PHE418CZ2922[P], 13[O], 11[C], 2[N], 1[S],
PHE418CG1521[P], 5[O], 6[C], 2[N], 1[S],
PHE418CA323[C],
PHE418O121[C],
PHE418C121[C],
PHE418N722[N], 5[C],
LEU420CD2421[N], 3[C],
LEU420CG423[C], 1[N],
LEU420CD1524[C], 1[N],
TYR424CE2121[N],
GLY445C421[N], 3[C],
GLY445O423[C], 1[N],
CYS446C825[C], 2[N], 1[O],
CYS446O822[N], 5[C], 1[O],
CYS446CA722[N], 5[C],
CYS446SG1525[O], 1[P], 2[N], 1[S], 6[C],
CYS446CB821[O], 5[C], 2[N],
CYS446N524[C], 1[N],
TYR447CA1222[N], 8[C], 2[O],
TYR447CE1121[C],
TYR447CD1323[C],
TYR447CG424[C],
TYR447O1625[O], 9[C], 2[N],
TYR447CD2222[C],
TYR447C2127[O], 1[P], 1[S], 2[N], 10[C],
TYR447N1127[C], 2[N], 2[O],
TYR447CB521[N], 4[C],
GLY448CA35214[O], 1[P], 3[N], 1[S], 16[C],
GLY448N2922[N], 1[S], 13[C], 12[O], 1[P],
GLY448O36214[O], 1[P], 1[S], 4[N], 16[C],
GLY448C3621[P], 14[O], 16[C], 4[N], 1[S],
ILE449CA31215[C], 4[N], 1[S], 1[P], 10[O],
ILE449N33216[C], 1[S], 4[N], 1[P], 11[O],
ILE449O2928[O], 17[C], 4[N],
ILE449C3621[S], 5[N], 19[C], 10[O], 1[P],
ILE449CG21626[O], 10[C],
ILE449CG11428[C], 6[O],
ILE449CD1121[O],
ILE449CB16210[C], 6[O],
GLY450CA3928[N], 1[S], 20[C], 9[O], 1[P],
GLY450C3428[O], 19[C], 7[N],
GLY450N4021[P], 11[O], 19[C], 8[N], 1[S],
GLY450O2626[O], 5[N], 15[C],
VAL451N2625[O], 15[C], 6[N],
VAL451O622[O], 2[N], 2[C],
VAL451C922[O], 5[C], 2[N],
VAL451CB121[N],
VAL451CA1322[N], 7[C], 4[O],
THR452N1423[O], 6[C], 5[N],
THR452CB1026[C], 4[N],
THR452CG2622[C], 4[N],
THR452C1427[C], 5[N], 2[O],
THR452OG121210[C], 8[N], 3[O],
THR452CA824[C], 4[N],
THR452O622[C], 4[N],
ARG453C1626[N], 8[C], 2[O],
ARG453CG3721[P], 8[O], 18[C], 10[N],
ARG453O924[C], 3[N], 2[O],
ARG453CB3527[O], 18[C], 10[N],
ARG453NE48215[O], 3[P], 10[N], 20[C],
ARG453CA24214[C], 6[N], 4[O],
ARG453CD40210[N], 18[C], 11[O], 1[P],
ARG453N22212[C], 6[N], 4[O],
ARG453CZ50220[C], 10[N], 3[P], 17[O],
VAL454N1322[O], 8[C], 3[N],
VAL454CA422[O], 1[N], 1[C],
VAL454CG21126[C], 1[N], 4[O],
VAL454CB222[O],
Total = 359



Download csv file of statistical distribution of contacts