Binding Site Information :
Doc...
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: NAD_B_5(5EKS) / Model_21(5EKS/B) = [9.0] Download1416.3716.98MQTLHVELGERRYPIFIGSQLDPKQLLEPYIHGQQVMIVSNVTVAPLYLSHYQEALESLGKTVATCILPDGEKYKDIQHLNLIFDALLEAGFNRDCTVLALGGGVIGDMAGFASACFQRGVYFVQVPTTLLSQVDSSVGGKTGINHPLGKNMLGAFQQPQVVLADMAQLNTLPERELSAGLAEVIKYALLGDEDFLVWLEENMDGLVARDADLLAEAVYRSCAHKARIVANDEKEQGERALLNLGHTFGHAIESYLGYGTWLHGEAVATGMVMAADLSQRLGWISNEDVARTKKIIQRANLPISCPQIPLDDFLGHMAHDKKVLNGQLRLVLLKQLGQAVITKDFDVELMKQAILANQHG
Complex: ADP_A_6(1NVA) / Model_11(1NVA/A) = [4.7] Download1180.5424.03MQTLHVELGERRYPIFIGSQLDPKQLLEPYIHGQQVMIVSNVTVAPLYLSHYQEALESLGKTVATCILPDGEKYKDIQHLNLIFDALLEAGFNRDCTVLALGGGVIGDMAGFASACFQRGVYFVQVPTTLLSQVDSSVGGKTGINHPLGKNMLGAFQQPQVVLADMAQLNTLPERELSAGLAEVIKYALLGDEDFLVWLEENMDGLVARDADLLAEAVYRSCAHKARIVANDEKEQGERALLNLGHTFGHAIESYLGYGTWLHGEAVATGMVMAADLSQRLGWISNEDVARTKKIIQRANLPISCPQIPLDDFLGHMAHDKKVLNGQLRLVLLKQLGQAVITKDFDVELMKQAILANQHG
Consensus
[pKd Mean = 6.85]		-1298
(s=117)		20
(s=3)		MQTLHVELGERRYPIFIGSQLDPKQLLEPYIHGQQVMIVSNVTVAPLYLSHYQEALESLGKTVATCILPDGEKYKDIQHLNLIFDALLEAGFNRDCTVLALGGGVIGDMAGFASACFQRGVYFVQVPTTLLSQVDSSVGGKTGINHPLGKNMLGAFQQPQVVLADMAQLNTLPERELSAGLAEVIKYALLGDEDFLVWLEENMDGLVARDADLLAEAVYRSCAHKARIVANDEKEQGERALLNLGHTFGHAIESYLGYGTWLHGEAVATGMVMAADLSQRLGWISNEDVARTKKIIQRANLPISCPQIPLDDFLGHMAHDKKVLNGQLRLVLLKQLGQAVITKDFDVELMKQAILANQHG



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]
SER40OG121[O],
SER40C222[O],
ASN41O522[O], 3[C],
ASN41CB2022[N], 9[O], 9[C],
ASN41C523[C], 2[O],
ASN41CG3022[P], 13[C], 11[O], 4[N],
ASN41CA723[O], 4[C],
ASN41N422[O], 2[C],
ASN41ND234214[O], 14[C], 4[N], 2[P],
ASN41OD12329[O], 11[C], 3[N],
VAL42CB222[O],
VAL42CG2222[O],
VAL42C622[O], 3[C], 1[N],
VAL42O222[O],
VAL42CA222[O],
VAL42N422[C], 2[O],
THR43O26210[N], 14[C], 2[O],
THR43OG13127[N], 7[O], 17[C],
THR43CG236210[N], 19[C], 7[O],
THR43CB34219[C], 7[O], 8[N],
THR43CA3126[O], 17[C], 8[N],
THR43C3226[O], 16[C], 10[N],
THR43N2125[O], 12[C], 4[N],
VAL44CG24222[P], 20[C], 10[O], 10[N],
VAL44N33217[C], 6[O], 10[N],
VAL44CG12824[O], 14[C], 10[N],
VAL44O21210[N], 10[C], 1[O],
VAL44C26210[N], 2[O], 14[C],
VAL44CB34210[N], 17[C], 7[O],
VAL44CA31210[N], 5[O], 16[C],
ALA45N1328[C], 2[O], 3[N],
PRO46CD121[O],
LEU47N322[N], 1[C],
LEU47CD21125[N], 6[C],
LEU47CD124210[N], 12[C], 2[O],
LEU47CG1628[N], 8[C],
LEU47CB1527[N], 8[C],
LEU47CA723[C], 4[N],
LEU47C222[N],
TYR48CE220210[C], 10[N],
TYR48CZ1628[N], 8[C],
TYR48CB624[N], 2[C],
TYR48CE11026[C], 4[N],
TYR48CG1126[C], 5[N],
TYR48CA121[N],
TYR48CD220210[N], 10[C],
TYR48N121[N],
TYR48CD1723[C], 4[N],
LEU68O121[O],
PRO69C622[C], 4[O],
PRO69O925[O], 4[C],
ASP70N824[C], 4[O],
ASP70CG27212[C], 11[O], 3[N], 1[P],
ASP70C21210[O], 9[C], 2[P],
ASP70OD124211[C], 10[O], 2[N], 1[P],
ASP70CA22211[O], 9[C], 2[P],
ASP70O1125[C], 6[O],
ASP70CB2622[P], 11[O], 11[C], 2[N],
ASP70OD22921[P], 4[N], 10[O], 14[C],
GLY71C2226[C], 14[O], 2[P],
GLY71O1429[O], 3[C], 2[P],
GLY71N2422[P], 12[O], 10[C],
GLY71CA22212[O], 8[C], 2[P],
GLU72O321[C], 2[O],
GLU72N2228[C], 12[O], 2[P],
GLU72CG1425[C], 8[O], 1[P],
GLU72OE11929[O], 7[C], 1[N], 2[P],
GLU72C423[O], 1[C],
GLU72CA1323[C], 8[O], 2[P],
GLU72OE21325[C], 7[O], 1[N],
GLU72CD1721[N], 9[O], 5[C], 2[P],
GLU72CB1522[P], 9[O], 4[C],
LYS73N222[O],
TYR74CZ1122[C], 7[O], 2[P],
TYR74CD2521[C], 3[O], 1[P],
TYR74CE21121[P], 7[O], 3[C],
TYR74CD1121[O],
TYR74CG121[O],
TYR74CE1421[P], 3[O],
LYS75CD1221[N], 5[O], 6[C],
LYS75CA121[O],
LYS75C121[O],
LYS75O121[O],
LYS75CE1726[O], 9[C], 2[N],
LYS75CB523[C], 2[O],
LYS75CG823[O], 5[C],
LYS75NZ1822[N], 11[C], 5[O],
LYS75N121[O],
LEU101CD1424[N],
LEU101O822[N], 3[O], 3[C],
LEU101C422[N], 2[C],
GLY102O2924[P], 6[N], 9[O], 10[C],
GLY102C4224[P], 16[O], 16[C], 6[N],
GLY102CA3122[P], 6[N], 10[O], 13[C],
GLY102N1422[O], 6[C], 6[N],
GLY103CA5124[P], 6[N], 20[O], 21[C],
GLY103N5124[P], 20[O], 20[C], 7[N],
GLY103C4424[P], 17[C], 18[O], 5[N],
GLY103O3323[N], 10[C], 16[O], 4[P],
GLY104N4424[N], 18[O], 18[C], 4[P],
GLY104C3522[N], 12[C], 17[O], 4[P],
GLY104O3424[P], 2[N], 17[O], 11[C],
GLY104CA37213[C], 18[O], 2[N], 4[P],
VAL105C2624[P], 1[N], 15[O], 6[C],
VAL105CG12824[P], 16[O], 8[C],
VAL105N3724[P], 2[N], 17[O], 14[C],
VAL105CB38213[C], 20[O], 1[N], 4[P],
VAL105CA3321[N], 11[C], 17[O], 4[P],
VAL105CG24021[N], 15[C], 20[O], 4[P],
VAL105O2021[N], 11[O], 6[C], 2[P],
ILE106CG2222[O],
ILE106CB1622[P], 4[C], 10[O],
ILE106CD1524[O], 1[C],
ILE106CA1222[P], 1[C], 9[O],
ILE106CG11622[P], 6[C], 8[O],
ILE106C524[O], 1[C],
ILE106N2424[P], 15[O], 5[C],
ILE106O222[O],
GLY107N1624[C], 8[O], 2[N], 2[P],
GLY107CA1225[O], 5[C], 2[N],
GLY107C822[N], 1[O], 5[C],
GLY107O321[N], 2[C],
ASP108CG1926[O], 11[C], 2[N],
ASP108CB1825[O], 11[C], 2[N],
ASP108C622[O], 3[C], 1[N],
ASP108O121[N],
ASP108N1726[O], 9[C], 2[N],
ASP108OD11825[O], 11[C], 2[N],
ASP108CA1422[N], 4[O], 8[C],
ASP108OD22221[P], 11[C], 8[O], 2[N],
MET109CG121[O],
MET109N421[N], 1[C], 2[O],
GLN125NE2422[C], 1[O], 1[N],
GLN125OE1321[N], 1[O], 1[C],
GLN125CD221[C], 1[N],
VAL126O323[N],
PRO127O924[N], 5[C],
PRO127CB222[O],
PRO127CA521[C], 2[O], 2[N],
PRO127C1222[O], 6[C], 4[N],
THR128CG221211[C], 10[N],
THR128CB32210[N], 14[C], 8[O],
THR128N2228[N], 8[C], 6[O],
THR128O35210[N], 17[C], 8[O],
THR128CA28210[N], 12[C], 6[O],
THR128OG144210[N], 11[O], 20[C], 3[P],
THR128C3923[P], 9[O], 17[C], 10[N],
THR129C3026[N], 9[C], 12[O], 3[P],
THR129CB51210[N], 17[O], 20[C], 4[P],
THR129N46210[N], 14[O], 18[C], 4[P],
THR129O1922[P], 4[N], 6[C], 7[O],
THR129CA47210[N], 19[C], 14[O], 4[P],
THR129OG14626[N], 17[O], 19[C], 4[P],
THR129CG25524[P], 21[C], 20[O], 10[N],
LEU130O524[O], 1[P],
LEU130CA622[P], 4[O],
LEU130N2124[N], 8[O], 7[C], 2[P],
LEU130CB121[O],
LEU130C622[P], 4[O],
LEU131O1822[P], 8[C], 7[O], 1[N],
LEU131CD23224[P], 15[O], 12[C], 1[N],
LEU131C2028[C], 9[O], 1[N], 2[P],
LEU131CD11922[P], 8[C], 8[O], 1[N],
LEU131N1129[O], 2[P],
LEU131CG23210[C], 9[O], 1[N], 3[P],
LEU131CA1529[O], 4[C], 2[P],
LEU131CB23211[O], 7[C], 1[N], 4[P],
SER132OG2624[P], 13[O], 7[C], 2[N],
SER132N2524[P], 1[N], 12[O], 8[C],
SER132CB2923[N], 9[C], 13[O], 4[P],
SER132CA2523[P], 9[C], 12[O], 1[N],
SER132O1421[P], 2[N], 6[C], 5[O],
SER132C1321[N], 5[O], 5[C], 2[P],
GLN133N421[P], 3[O],
GLN133NE2323[N],
GLN133CA121[O],
VAL134C222[C],
VAL134CG2121[C],
VAL134O222[C],
VAL134N121[C],
ASP135OD11021[O], 7[C], 2[N],
ASP135OD21328[C], 3[O], 2[N],
ASP135CG1228[C], 2[O], 2[N],
ASP135O926[C], 1[O], 2[N],
ASP135CB1422[N], 8[C], 4[O],
ASP135C1127[C], 2[O], 2[N],
ASP135N821[N], 6[C], 1[O],
ASP135CA921[O], 6[C], 2[N],
SER136O922[N], 1[O], 6[C],
SER136CB2122[P], 2[N], 7[O], 10[C],
SER136CA1422[N], 4[O], 8[C],
SER136C1026[C], 2[O], 2[N],
SER136N1422[N], 5[O], 7[C],
SER136OG2922[P], 2[N], 11[C], 14[O],
SER137N1022[N], 6[C], 2[O],
SER137CA523[C], 1[O], 1[N],
SER137C321[C], 1[O], 1[N],
VAL138CB121[O],
VAL138O721[O], 5[C], 1[N],
VAL138CA321[C], 1[O], 1[N],
VAL138C521[O], 3[C], 1[N],
VAL138N521[N], 1[O], 3[C],
GLY139C321[C], 1[O], 1[N],
GLY139CA421[N], 2[C], 1[O],
GLY139O321[C], 1[O], 1[N],
GLY139N321[N], 1[C], 1[O],
GLY140CA321[C], 1[O], 1[N],
GLY140N422[C], 1[O], 1[N],
GLY140O321[C], 1[O], 1[N],
GLY140C421[N], 2[C], 1[O],
LYS141O1022[N], 1[O], 7[C],
LYS141CG621[N], 4[C], 1[O],
LYS141CD621[O], 4[C], 1[N],
LYS141N621[N], 1[O], 4[C],
LYS141CB721[O], 4[C], 2[N],
LYS141C721[O], 4[C], 2[N],
LYS141CE421[N], 1[O], 2[C],
LYS141NZ321[O], 1[C], 1[N],
LYS141CA621[N], 4[C], 1[O],
THR142CB422[C], 1[O], 1[N],
THR142CG2321[N], 1[O], 1[C],
THR142O421[O], 2[C], 1[N],
THR142C521[O], 3[C], 1[N],
THR142CA622[N], 3[C], 1[O],
THR142OG1121[N],
THR142N521[N], 3[C], 1[O],
GLY143O824[C], 2[O], 2[N],
GLY143CA121[N],
GLY143N724[C], 2[O], 1[N],
GLY143C322[O], 1[N],
ILE144C222[O],
ILE144CA222[O],
ILE144N222[O],
ASN145CG422[O], 2[C],
ASN145ND2523[C], 2[O],
ASN145CB121[O],
ASN145OD1523[C], 2[O],
ASN145N121[O],
LYS150C121[O],
LYS150CG222[O],
LYS150CE423[O], 1[C],
LYS150CB222[O],
LYS150CA121[O],
LYS150NZ523[O], 2[C],
LYS150CD422[O], 2[C],
LYS150O121[O],
ASN151ND215210[C], 3[O], 2[N],
ASN151CG1322[N], 8[C], 3[O],
ASN151CB822[N], 4[C], 2[O],
ASN151OD11328[C], 3[O], 2[N],
ASN151N222[O],
ASN151CA222[O],
ALA155O121[N],
GLN157O121[N],
ASP165O222[N],
MET166O222[N],
ALA167C523[N], 2[C],
ALA167CA121[N],
ALA167O624[N], 2[C],
GLN168N724[N], 3[C],
GLN168CB16210[C], 6[N],
GLN168NE2724[N], 3[C],
GLN168OE11226[N], 6[C],
GLN168O20210[C], 10[N],
GLN168C18210[C], 8[N],
GLN168CG1026[N], 4[C],
GLN168CD1226[C], 6[N],
GLN168CA1326[N], 7[C],
LEU169O1125[C], 6[N],
LEU169CB723[C], 4[N],
LEU169CA1427[C], 7[N],
LEU169CG723[C], 4[N],
LEU169CD21327[C], 6[N],
LEU169C1326[N], 7[C],
LEU169CD1121[N],
LEU169N1327[C], 6[N],
ASN170CA723[C], 4[N],
ASN170N1026[C], 4[N],
ASN170CB424[N],
ASN170C1025[C], 5[N],
ASN170O824[N], 4[C],
THR171N1628[C], 8[N],
THR171CG21428[C], 6[N],
THR171C24210[N], 2[O], 12[C],
THR171CB1828[C], 10[N],
THR171O24210[N], 2[O], 12[C],
THR171CA18210[N], 8[C],
THR171OG122212[C], 10[N],
LEU172CD233210[N], 7[O], 16[C],
LEU172C2622[O], 14[C], 10[N],
LEU172CG35210[N], 6[O], 19[C],
LEU172O1929[N], 8[C], 2[O],
LEU172CB28210[N], 2[O], 16[C],
LEU172N24210[N], 2[O], 12[C],
LEU172CA3022[O], 18[C], 10[N],
LEU172CD15024[P], 10[N], 20[C], 16[O],
PRO173C1224[N], 6[C], 2[O],
PRO173CA2428[N], 14[C], 2[O],
PRO173CB2924[O], 18[C], 7[N],
PRO173N32219[C], 3[O], 10[N],
PRO173CG3828[O], 20[C], 10[N],
PRO173CD38220[C], 8[O], 10[N],
PRO173O1726[N], 2[O], 9[C],
GLU176CD45219[O], 17[C], 5[N], 4[P],
GLU176CA1922[N], 5[C], 9[O], 3[P],
GLU176C1124[C], 6[O], 1[P],
GLU176N724[C], 3[O],
GLU176OE14325[N], 16[C], 18[O], 4[P],
GLU176OE240219[O], 14[C], 3[N], 4[P],
GLU176CG5028[N], 20[C], 18[O], 4[P],
GLU176O1222[P], 7[O], 3[C],
GLU176CB46213[O], 20[C], 9[N], 4[P],
LEU177CG121[N],
LEU177N322[O], 1[C],
LEU177CD2221[N], 1[C],
ALA179N121[O],
ALA179O222[O],
ALA179C222[O],
ALA179CB621[C], 3[O], 2[P],
ALA179CA222[O],
GLY180CA222[O],
GLY180N222[O],
GLU183OE2323[C],
GLU183CD323[C],
GLU183CB121[C],
GLU183CG423[C], 1[O],
GLU183OE1323[C],
LYS186NZ121[C],
LYS225CE624[C], 1[O], 1[N],
LYS225CD524[C], 1[O],
LYS225CG121[O],
LYS225NZ922[N], 6[C], 1[O],
HIS246NE2121[C],
GLU253OE2121[C],
LEU262CA222[O],
LEU262CG422[C], 2[O],
LEU262CB322[O], 1[C],
LEU262C222[O],
LEU262CD21421[P], 9[O], 4[C],
LEU262CD1921[P], 4[O], 4[C],
HIS263N521[C], 3[O], 1[P],
HIS263CD21528[C], 5[O], 1[N], 1[P],
HIS263ND1625[C], 1[O],
HIS263C222[O],
HIS263CB1722[P], 8[O], 7[C],
HIS263NE21027[C], 2[O], 1[N],
HIS263CG1526[O], 7[C], 1[N], 1[P],
HIS263CE1524[C], 1[O],
HIS263CA322[O], 1[C],
GLY264CA222[O],
GLY264N222[O],
Total = 351



Download csv file of statistical distribution of contacts