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 :C3_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 C3_S1
Complex: ATP_Q_17(1KP2) / Model_3(1KP2/A) = [5.2] Download1282.0113.71MTDNATILQHVPVGKKVGIAFSGGLDTSAALLWMKQKGAEPYAYTANLGQPDEDDYDAIPKKAEQYGAVKARLIDCRLQLALEGIAAIQCGAFHISTGGVPYFNTTPLGRAVTGTMLVTAMKEDDVNIWGDGSTYKGNDIERFYRYGLLTNPNLKIYKPWLDQNFIDELGGRAEMSQFLIDNGFDYKMSKEKAYSTDSNMLGATHEAKDLEYLNAGIKIVDPIMGVAFWKEEVEIKPEEVTIRFEEGVPVALNGQRFDNPVELILEANRIGGRHGLGMSDQIENRIIEAKSRGIYEAPGMALLHIAYERLVTGIHNEDTIEQYRINGLRLGRLLYQGRWFDSQALMLRETAQRWVAKAITGEVTLELRRGNDYTIMNTESPNLTYEAERLTMEKGDSMFTPMDRIGQLTMRNLDITDTRAKLGIYTDAGLLSIGQGSALPQLDNKKK
Complex: CIR_I_9(1K97) / Model_1(1K97/A) = [3.4] Download550.53-0.14MTDNATILQHVPVGKKVGIAFSGGLDTSAALLWMKQKGAEPYAYTANLGQPDEDDYDAIPKKAEQYGAVKARLIDCRLQLALEGIAAIQCGAFHISTGGVPYFNTTPLGRAVTGTMLVTAMKEDDVNIWGDGSTYKGNDIERFYRYGLLTNPNLKIYKPWLDQNFIDELGGRAEMSQFLIDNGFDYKMSKEKAYSTDSNMLGATHEAKDLEYLNAGIKIVDPIMGVAFWKEEVEIKPEEVTIRFEEGVPVALNGQRFDNPVELILEANRIGGRHGLGMSDQIENRIIEAKSRGIYEAPGMALLHIAYERLVTGIHNEDTIEQYRINGLRLGRLLYQGRWFDSQALMLRETAQRWVAKAITGEVTLELRRGNDYTIMNTESPNLTYEAERLTMEKGDSMFTPMDRIGQLTMRNLDITDTRAKLGIYTDAGLLSIGQGSALPQLDNKKK
Consensus
[pKd Mean = 4.30]		-916
(s=365)		6
(s=6)		MTDNATILQHVPVGKKVGIAFSGGLDTSAALLWMKQKGAEPYAYTANLGQPDEDDYDAIPKKAEQYGAVKARLIDCRLQLALEGIAAIQCGAFHISTGGVPYFNTTPLGRAVTGTMLVTAMKEDDVNIWGDGSTYKGNDIERFYRYGLLTNPNLKIYKPWLDQNFIDELGGRAEMSQFLIDNGFDYKMSKEKAYSTDSNMLGATHEAKDLEYLNAGIKIVDPIMGVAFWKEEVEIKPEEVTIRFEEGVPVALNGQRFDNPVELILEANRIGGRHGLGMSDQIENRIIEAKSRGIYEAPGMALLHIAYERLVTGIHNEDTIEQYRINGLRLGRLLYQGRWFDSQALMLRETAQRWVAKAITGEVTLELRRGNDYTIMNTESPNLTYEAERLTMEKGDSMFTPMDRIGQLTMRNLDITDTRAKLGIYTDAGLLSIGQGSALPQLDNKKK



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]
ILE19CG2121[O],
ILE19O221[C], 1[N],
ILE19C221[O], 1[N],
ALA20N523[C], 1[O], 1[N],
ALA20CB1222[O], 3[N], 7[C],
ALA20O1428[C], 3[O], 3[N],
ALA20CA824[C], 3[N], 1[O],
ALA20C1127[C], 3[N], 1[O],
PHE21O824[N], 4[C],
PHE21CA921[O], 3[N], 5[C],
PHE21CB221[C], 1[N],
PHE21C1225[N], 1[O], 6[C],
PHE21N1021[O], 3[N], 6[C],
SER22C723[N], 4[C],
SER22CA1428[C], 1[O], 5[N],
SER22CB2026[O], 5[N], 9[C],
SER22OG1826[O], 3[N], 8[C], 1[P],
SER22N1425[N], 1[O], 8[C],
SER22O321[N], 2[C],
ASP26CB121[O],
ASP26OD2323[O],
THR27OG1422[O], 2[C],
THR27N121[O],
THR27CB422[C], 2[O],
THR27CA121[O],
THR27CG2622[O], 4[C],
TYR44C321[C], 2[N],
TYR44O522[N], 3[C],
TYR44CA121[C],
THR45CG2422[C], 2[N],
THR45N322[N], 1[C],
THR45OG1221[C], 1[N],
THR45CB422[N], 2[C],
THR45O422[C], 2[N],
THR45CA522[C], 3[N],
THR45C522[C], 3[N],
ALA46CA623[N], 3[C],
ALA46O623[N], 3[C],
ALA46C522[N], 3[C],
ALA46N723[N], 4[C],
ALA46CB723[N], 4[C],
ASN47CA121[N],
ASN47C121[N],
ASN47N322[N], 1[C],
LEU48CD1724[C], 3[N],
LEU48CA121[N],
LEU48CG322[N], 1[C],
LEU48N121[N],
LEU48CB121[N],
GLN50OE1222[N],
TYR56CZ121[N],
TYR56CD2121[N],
TYR56CE2221[C], 1[N],
TYR102CG121[O],
TYR102CE2621[N], 2[O], 3[C],
TYR102CD2321[O], 2[C],
TYR102CE1421[O], 3[C],
TYR102CZ623[C], 1[N], 2[O],
TYR102CD1121[O],
ASN104C121[O],
ASN104CA121[O],
ASN104ND2121[O],
THR105C121[O],
THR105N121[O],
THR106CA524[C], 1[O],
THR106CB822[O], 1[N], 5[C],
THR106OG1922[O], 1[N], 6[C],
THR106N322[C], 1[O],
THR106CG2822[O], 1[N], 5[C],
THR106O121[O],
THR106C221[C], 1[O],
PRO107CA121[O],
PRO107CD523[C], 2[O],
PRO107CG422[C], 2[O],
PRO107CB121[O],
PRO107N321[C], 2[O],
ARG110CZ1325[C], 1[P], 5[O], 2[N],
ARG110CD121[O],
ARG110NE523[O], 2[C],
THR113OG1522[N], 3[C],
THR113CG2823[N], 5[C],
LEU117CG322[N], 1[C],
LEU117CD2221[C], 1[N],
LEU117CD1622[N], 4[C],
TRP129CZ2121[O],
GLY130C121[O],
GLY130O121[O],
ASP131CG823[O], 5[C],
ASP131OD1825[C], 3[O],
ASP131C825[C], 3[O],
ASP131OD2121[O],
ASP131O321[C], 2[O],
ASP131CB825[C], 3[O],
ASP131CA723[O], 4[C],
ASP131N121[O],
GLY132N823[O], 5[C],
GLY132CA924[O], 5[C],
GLY132O1127[O], 3[C], 1[P],
GLY132C1224[C], 1[P], 7[O],
SER133OG623[O], 1[P], 2[C],
SER133CA1523[C], 2[P], 10[O],
SER133CB1221[P], 3[C], 8[O],
SER133O321[P], 2[O],
SER133N1325[C], 1[P], 7[O],
SER133C623[O], 2[C], 1[P],
THR134N625[O], 1[P],
THR134O321[P], 2[O],
THR134CB322[O], 1[P],
THR134CA421[P], 3[O],
THR134OG1524[O], 1[P],
THR134CG2524[O], 1[P],
THR134C321[P], 2[O],
GLY137CA221[P], 1[O],
GLY137N121[O],
GLY137C121[O],
ASN138ND2724[C], 1[N], 2[O],
ASN138N222[O],
ASN138CG321[C], 1[O], 1[N],
ASN138C121[O],
ASN138OD1121[O],
ASN138CB221[O], 1[C],
ASN138CA222[O],
ASP139CB621[C], 1[P], 4[O],
ASP139CG1228[O], 1[P], 3[C],
ASP139CA322[O], 1[P],
ASP139C222[O],
ASP139N421[P], 3[O],
ASP139OD121210[O], 1[N], 7[C], 3[P],
ASP139OD2921[P], 3[C], 5[O],
ILE140N321[P], 2[O],
ARG142NE321[C], 2[O],
ARG142CD121[O],
ARG142CZ523[C], 2[O],
PHE143CE11227[C], 4[O], 1[N],
PHE143CG121[O],
PHE143CD1523[C], 2[O],
PHE143CE2321[O], 1[N], 1[C],
PHE143CD2121[O],
PHE143CZ1227[C], 2[N], 3[O],
TRP160CZ2121[O],
TRP160CZ3222[O],
SER195CB621[C], 1[P], 3[O], 1[N],
SER195N121[N],
SER195C522[O], 2[N], 1[C],
SER195CA421[C], 1[N], 2[O],
SER195OG623[O], 2[N], 1[C],
SER195O522[N], 2[O], 1[C],
THR196CA521[C], 2[O], 2[N],
THR196CB121[N],
THR196N521[C], 2[O], 2[N],
THR196OG1121[N],
THR196O922[P], 1[C], 4[O], 2[N],
THR196CG2121[N],
THR196C722[N], 3[O], 2[C],
ASP197CA722[C], 2[N], 3[O],
ASP197CG1723[C], 3[P], 2[N], 9[O],
ASP197CB1222[P], 4[C], 2[N], 4[O],
ASP197C422[C], 2[N],
ASP197OD21521[N], 8[O], 3[P], 3[C],
ASP197O422[N], 2[C],
ASP197N723[O], 2[N], 2[C],
ASP197OD11422[C], 3[P], 1[N], 8[O],
THR204O724[C], 2[N], 1[O],
THR204CA622[N], 4[C],
THR204N321[C], 2[N],
THR204C721[O], 2[N], 4[C],
THR204CB1026[C], 3[N], 1[O],
THR204CG2825[C], 1[O], 2[N],
THR204OG11122[O], 3[N], 6[C],
HIS205CA322[N], 1[C],
HIS205C322[N], 1[C],
HIS205O121[N],
HIS205CB121[N],
HIS205N322[N], 1[C],
GLU206CB622[C], 1[O], 3[N],
GLU206O321[C], 1[O], 1[N],
GLU206OE11122[O], 3[N], 6[C],
GLU206OE21526[O], 3[N], 6[C],
GLU206N421[C], 2[N], 1[O],
GLU206CD1126[C], 3[N], 2[O],
GLU206C321[N], 1[O], 1[C],
GLU206CA421[C], 2[N], 1[O],
GLU206CG923[N], 1[O], 5[C],
GLU283OE2521[N], 2[O], 2[C],
GLU283CG321[O], 1[N], 1[C],
GLU283CD621[N], 2[O], 3[C],
GLU283OE1724[C], 2[O], 1[N],
ARG285NE121[N],
SER291OG121[N],
SER291CB121[N],
GLY293CA121[N],
TYR295CD2321[N], 2[C],
TYR295CE1322[C], 1[N],
TYR295CZ521[O], 1[N], 3[C],
TYR295CE2722[N], 1[O], 4[C],
TYR335CZ522[C], 2[O], 1[N],
TYR335CE2322[O], 1[C],
TYR335CD1422[O], 2[C],
TYR335CG322[O], 1[C],
TYR335CD2121[O],
TYR335CE1522[O], 1[N], 2[C],
TYR335O121[O],
Total = 202



Download csv file of statistical distribution of contacts