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: ATP_A_3(4QC2) / Model_2(4QC2/A) = [8.2] Download771.4213.47MQQALQQPQTLCIKHLAKNYSKRWVVKDVSFSMQSGQIVGLLGPNGAGKTTSFYMVVGLVRMDKGEIHLDDLDMSDRAMHERARKGIGYLPQEASIFRKLTIAENIMSILETRKDLNKQQRQQRLTELLNDFNISHIKDSLGMSVSGGERRRAEIARALAADPKFMLLDEPFAGVDPISVGDIKDIIQTLKDRGIGVLITDHNVRETLAICERAYIVSEGSVIAEGTPQEILDNEQVRKVYLGDDFTV
Complex: ADP_A_3(4P31) / Model_5(4P31/A) = [7.0] Download813.0616.47MQQALQQPQTLCIKHLAKNYSKRWVVKDVSFSMQSGQIVGLLGPNGAGKTTSFYMVVGLVRMDKGEIHLDDLDMSDRAMHERARKGIGYLPQEASIFRKLTIAENIMSILETRKDLNKQQRQQRLTELLNDFNISHIKDSLGMSVSGGERRRAEIARALAADPKFMLLDEPFAGVDPISVGDIKDIIQTLKDRGIGVLITDHNVRETLAICERAYIVSEGSVIAEGTPQEILDNEQVRKVYLGDDFTV
Consensus
[pKd Mean = 7.60]		-792
(s=20)		14
(s=1)		MQQALQQPQTLCIKHLAKNYSKRWVVKDVSFSMQSGQIVGLLGPNGAGKTTSFYMVVGLVRMDKGEIHLDDLDMSDRAMHERARKGIGYLPQEASIFRKLTIAENIMSILETRKDLNKQQRQQRLTELLNDFNISHIKDSLGMSVSGGERRRAEIARALAADPKFMLLDEPFAGVDPISVGDIKDIIQTLKDRGIGVLITDHNVRETLAICERAYIVSEGSVIAEGTPQEILDNEQVRKVYLGDDFTV



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]
LYS18CG923[O], 4[C], 2[N],
LYS18NZ321[C], 2[N],
LYS18C121[O],
LYS18O322[O], 1[C],
LYS18CE1125[N], 6[C],
ASN19CA522[O], 1[C], 2[N],
ASN19O1428[C], 6[N],
ASN19C1822[O], 9[C], 7[N],
TYR20CZ4129[O], 2[P], 20[C], 10[N],
TYR20CG36210[N], 20[C], 6[O],
TYR20CB3224[O], 18[C], 10[N],
TYR20CD128216[C], 10[N], 2[O],
TYR20CE244212[O], 2[P], 20[C], 10[N],
TYR20C2022[O], 10[C], 8[N],
TYR20CE128216[C], 10[N], 2[O],
TYR20N25210[N], 13[C], 2[O],
TYR20CA24210[N], 12[C], 2[O],
TYR20CD244212[O], 2[P], 20[C], 10[N],
TYR20O1927[N], 10[C], 2[O],
SER21OG825[C], 3[N],
SER21CB824[N], 4[C],
SER21CA624[N], 2[C],
SER21N1428[C], 6[N],
SER21C222[C],
ARG23O1522[O], 8[C], 5[N],
ARG23CB1523[N], 8[C], 4[O],
ARG23CG2124[N], 12[C], 5[O],
ARG23CD2526[O], 15[C], 4[N],
ARG23NE2724[N], 15[C], 8[O],
ARG23CA321[C], 2[N],
ARG23N221[C], 1[N],
ARG23C722[O], 2[N], 3[C],
ARG23CZ29217[C], 4[N], 8[O],
TRP24C725[C], 2[O],
TRP24O624[C], 2[O],
VAL25C21210[O], 1[N], 8[C], 2[P],
VAL25CG144214[O], 2[P], 20[C], 8[N],
VAL25N1829[C], 3[N], 6[O],
VAL25CG244214[O], 2[P], 20[C], 8[N],
VAL25O2629[C], 4[P], 1[N], 12[O],
VAL25CB4126[N], 2[P], 18[C], 15[O],
VAL25CA30210[O], 2[P], 14[C], 4[N],
VAL26CB422[O], 2[C],
VAL26CA522[O], 3[C],
VAL26CG21624[C], 2[P], 10[O],
VAL26N1026[O], 4[C],
LEU41O222[O],
LEU41CG222[O],
LEU41CD2323[O],
LEU42C323[O],
LEU42O222[O],
LEU42CA121[O],
GLY43O14211[O], 3[P],
GLY43N424[O],
GLY43C1023[P], 7[O],
GLY43CA622[P], 4[O],
PRO44CG222[O],
PRO44O2523[C], 5[P], 17[O],
PRO44CB721[P], 6[O],
PRO44C1423[P], 11[O],
PRO44CA1128[O], 3[P],
PRO44CD323[O],
PRO44N926[O], 3[P],
ASN45CB21214[O], 5[P], 2[C],
ASN45CG14211[O], 3[P],
ASN45C3528[C], 5[P], 22[O],
ASN45N14211[O], 3[P],
ASN45CA2725[C], 5[P], 17[O],
ASN45OD11229[O], 3[P],
ASN45O30217[O], 8[C], 5[P],
ASN45ND21223[P], 9[O],
GLY46O42223[O], 5[P], 12[C], 2[N],
GLY46C4122[N], 5[P], 11[C], 23[O],
GLY46CA42223[O], 5[P], 12[C], 2[N],
GLY46N3825[P], 10[C], 23[O],
ALA47C3325[P], 9[C], 19[O],
ALA47CA32221[O], 6[C], 5[P],
ALA47CB25215[O], 5[P], 5[C],
ALA47O2824[P], 6[C], 18[O],
ALA47N37210[C], 5[P], 22[O],
GLY48O2424[P], 4[C], 16[O],
GLY48N3625[P], 10[C], 21[O],
GLY48CA38212[C], 5[P], 1[N], 20[O],
GLY48C2926[C], 5[P], 18[O],
LYS49CB2425[P], 2[C], 17[O],
LYS49CA23216[O], 5[P], 2[C],
LYS49N3026[C], 5[P], 19[O],
LYS49C2322[C], 5[P], 16[O],
LYS49O20215[O], 1[C], 4[P],
LYS49CD1825[P], 13[O],
LYS49NZ24217[O], 5[P], 2[C],
LYS49CG23217[O], 1[C], 5[P],
LYS49CE20215[O], 5[P],
THR50CB2825[C], 5[P], 1[N], 17[O],
THR50CA23216[O], 2[C], 5[P],
THR50C24216[O], 4[C], 4[P],
THR50OG124217[O], 2[C], 5[P],
THR50N26217[O], 4[C], 5[P],
THR50O1724[P], 1[C], 12[O],
THR50CG226215[O], 5[P], 4[C], 2[N],
THR51CB38216[C], 4[P], 4[N], 14[O],
THR51CA3028[C], 4[P], 4[N], 14[O],
THR51C18212[O], 2[C], 4[P],
THR51OG14927[N], 4[P], 18[C], 20[O],
THR51O622[P], 4[O],
THR51N32217[O], 4[N], 7[C], 4[P],
THR51CG230213[C], 2[P], 4[N], 11[O],
SER52C222[O],
SER52CB525[O],
SER52OG424[O],
SER52CA523[O], 2[P],
SER52N1822[C], 4[P], 12[O],
PHE53CG121[O],
PHE53N424[O],
PHE53CA222[O],
PHE53CD1121[O],
PHE53CD2121[O],
PHE53CB424[O],
TYR54CZ1226[O], 2[N], 2[C], 2[P],
TYR54CG721[N], 2[P], 4[O],
TYR54CE1424[O],
TYR54CE22022[P], 4[C], 6[N], 8[O],
TYR54CD21627[O], 2[P], 4[C], 3[N],
TYR54CD1424[O],
TYR54CB222[O],
TYR54N222[O],
VAL60CG1321[C], 2[N],
VAL60CG2422[C], 2[N],
GLN92CD19214[O], 5[P],
GLN92CG1229[O], 3[P],
GLN92NE21825[P], 13[O],
GLN92CB822[P], 6[O],
GLN92OE12225[P], 17[O],
GLN92CA121[O],
ASP169OD218213[O], 5[P],
ASP169CG15212[O], 3[P],
ASP169CB323[O],
ASP169C121[O],
ASP169CA121[O],
ASP169OD12025[P], 15[O],
GLU170CB521[P], 4[O],
GLU170CG1229[O], 3[P],
GLU170OE11123[P], 8[O],
GLU170CA121[O],
GLU170OE21724[P], 13[O],
GLU170CD1229[O], 3[P],
GLU170N121[O],
THR200CG2923[P], 6[O],
THR200C121[O],
THR200OG11027[O], 3[P],
THR200CB826[O], 2[P],
ASP201O222[O],
ASP201CA222[O],
ASP201N222[O],
ASP201C323[O],
HIS202N423[O], 1[P],
HIS202ND1822[P], 6[O],
HIS202CE1927[O], 2[P],
HIS202CB522[P], 3[O],
HIS202CD2826[O], 2[P],
HIS202NE2927[O], 2[P],
HIS202CA323[O],
HIS202CG721[P], 6[O],
VAL217CG1521[P], 4[O],
VAL217C222[O],
VAL217CA121[O],
VAL217O222[O],
VAL217CB222[O],
VAL217CG2421[P], 3[O],
SER218N121[O],
GLU219CA121[C],
GLU219C222[C],
GLU219N222[O],
GLY220CA222[C],
GLY220N622[O], 4[C],
TYR241CD1121[O],
TYR241CZ121[O],
TYR241CE1121[O],
Total = 178



Download csv file of statistical distribution of contacts