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: NAI_B_7(1EK6) / Model_31(1EK6/B) = [12.7] Download1201.028.33MAKILVTGGAGYIGSHTCVELLEAGHEVIVFDNLSNSSKESLNRVQEITHKSLTFVEGDIRNSGELDQVFQEHAIDAVIHFAGLKAVGESQEKPLIYFDNNIAGSIQLVKSMEKAGVYTLVFSSSATVYDEANTSPLNEEMPTGMPSNNYGYTKLIVEQLLQKLSVADSKWSIALLRYFNPVGAHKSGRIGEDPQGIPNNLMPYVTQVAVGRREKLSIYGNDYDTIDGTGVRDYIHVVDLANAHLCALNNRLQAQGCRAWNIGTGNGSSVLQVKNTFEQVNGVPVAFEFAPRRAGDVATSFADNARAVAELGWKPQYGLEDMLKDSWNWQKQNPNGYN
Complex: NAD_A_4(1LRL) / Model_2(1LRL/A) = [12.5] Download1099.539.64MAKILVTGGAGYIGSHTCVELLEAGHEVIVFDNLSNSSKESLNRVQEITHKSLTFVEGDIRNSGELDQVFQEHAIDAVIHFAGLKAVGESQEKPLIYFDNNIAGSIQLVKSMEKAGVYTLVFSSSATVYDEANTSPLNEEMPTGMPSNNYGYTKLIVEQLLQKLSVADSKWSIALLRYFNPVGAHKSGRIGEDPQGIPNNLMPYVTQVAVGRREKLSIYGNDYDTIDGTGVRDYIHVVDLANAHLCALNNRLQAQGCRAWNIGTGNGSSVLQVKNTFEQVNGVPVAFEFAPRRAGDVATSFADNARAVAELGWKPQYGLEDMLKDSWNWQKQNPNGYN
Consensus
[pKd Mean = 12.60]		-1150
(s=50)		8
(s=1)		MAKILVTGGAGYIGSHTCVELLEAGHEVIVFDNLSNSSKESLNRVQEITHKSLTFVEGDIRNSGELDQVFQEHAIDAVIHFAGLKAVGESQEKPLIYFDNNIAGSIQLVKSMEKAGVYTLVFSSSATVYDEANTSPLNEEMPTGMPSNNYGYTKLIVEQLLQKLSVADSKWSIALLRYFNPVGAHKSGRIGEDPQGIPNNLMPYVTQVAVGRREKLSIYGNDYDTIDGTGVRDYIHVVDLANAHLCALNNRLQAQGCRAWNIGTGNGSSVLQVKNTFEQVNGVPVAFEFAPRRAGDVATSFADNARAVAELGWKPQYGLEDMLKDSWNWQKQNPNGYN



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]
THR7O322[O], 1[C],
THR7CB121[C],
THR7C522[O], 1[C], 2[N],
GLY8CA2724[N], 15[C], 8[O],
GLY8C1822[N], 6[O], 10[C],
GLY8N1724[O], 9[C], 4[N],
GLY8O2422[P], 10[O], 12[C],
GLY9N723[C], 4[O],
GLY9CA121[O],
GLY9C222[O],
ALA10CB322[O], 1[C],
ALA10O622[C], 4[O],
ALA10N622[O], 4[C],
ALA10CA422[O], 2[C],
ALA10C1024[C], 6[O],
GLY11O1022[P], 8[O],
GLY11N2222[P], 9[C], 11[O],
GLY11C22212[O], 6[C], 4[P],
GLY11CA2728[C], 15[O], 4[P],
TYR12CD21422[C], 8[O], 2[P], 2[N],
TYR12CB19213[O], 4[P], 2[N],
TYR12CG1222[N], 8[O], 2[P],
TYR12CD1323[O],
TYR12C14210[O], 4[P],
TYR12CE2724[O], 1[C], 2[N],
TYR12CA14210[O], 4[P],
TYR12N2624[P], 6[C], 16[O],
TYR12O222[O],
ILE13O222[O],
ILE13CD140212[O], 22[C], 2[P], 4[N],
ILE13CG12722[P], 11[C], 10[O], 4[N],
ILE13CA1022[P], 2[C], 6[O],
ILE13C622[P], 2[O], 2[C],
ILE13CB1522[P], 5[C], 8[O],
ILE13N1824[P], 2[C], 12[O],
ILE13CG2922[P], 5[O], 2[C],
GLY14CA222[O],
GLY14N925[O], 2[C], 2[P],
PHE31CZ221[N], 1[C],
PHE31CG121[C],
PHE31CE2422[C], 2[N],
PHE31C422[C], 2[N],
PHE31O622[N], 4[C],
PHE31CD2322[N], 1[C],
ASP32CG24214[C], 6[O], 4[N],
ASP32CA2026[O], 8[C], 6[N],
ASP32N523[C], 2[N],
ASP32O522[N], 2[C], 1[O],
ASP32CB2224[N], 6[O], 12[C],
ASP32C1622[O], 8[C], 6[N],
ASP32OD12728[O], 15[C], 4[N],
ASP32OD22724[N], 6[O], 17[C],
ASN33N2527[N], 14[C], 4[O],
ASN33CA1926[N], 11[C], 2[O],
ASN33O321[N], 2[O],
ASN33ND225210[N], 13[C], 2[O],
ASN33C1629[C], 2[O], 5[N],
ASN33OD132210[N], 16[C], 6[O],
ASN33CG2723[O], 14[C], 10[N],
ASN33CB24212[C], 2[O], 10[N],
LEU34CA1121[N], 6[C], 4[O],
LEU34CG222[O],
LEU34CB222[O],
LEU34CD2222[O],
LEU34N1824[N], 10[C], 4[O],
LEU34C1121[N], 4[O], 6[C],
LEU34O422[C], 2[O],
SER35CB1925[N], 12[C], 2[O],
SER35C1424[O], 8[C], 2[N],
SER35N20211[C], 4[O], 5[N],
SER35CA1522[O], 10[C], 3[N],
SER35O422[C], 2[O],
SER35OG2724[O], 15[C], 8[N],
ASN36N2022[N], 10[C], 8[O],
ASN36ND21722[P], 9[O], 6[C],
ASN36OD1423[O], 1[P],
ASN36CB2821[N], 2[P], 13[O], 12[C],
ASN36O19210[O], 7[C], 2[P],
ASN36CA1822[P], 8[O], 8[C],
ASN36C1929[O], 8[C], 2[P],
ASN36CG16210[O], 4[C], 2[P],
SER37OG1328[C], 5[O],
SER37CB1226[C], 6[O],
SER37O323[O],
SER37CA824[C], 4[O],
SER37N925[O], 4[C],
SER37C424[O],
GLY58CA222[C],
GLY58O1426[N], 8[C],
GLY58C824[C], 4[N],
ASP59C1026[N], 4[C],
ASP59OD21427[N], 7[C],
ASP59OD11327[C], 6[N],
ASP59O623[N], 3[C],
ASP59CA1428[C], 6[N],
ASP59CB925[N], 4[C],
ASP59CG1327[C], 6[N],
ASP59N924[C], 5[N],
ILE60CG21428[C], 6[N],
ILE60CB1226[N], 6[C],
ILE60CG11628[C], 8[N],
ILE60CD11628[C], 8[N],
ILE60N1428[C], 6[N],
ILE60C624[N], 2[C],
ILE60CA824[C], 4[N],
ARG61NE622[C], 4[N],
ARG61CZ322[N], 1[C],
ARG61CG322[N], 1[C],
ARG61N622[C], 4[N],
ARG61CB222[N],
ARG61CD322[N], 1[C],
ARG61CA222[N],
HIS80C422[C], 2[O],
HIS80O723[O], 4[C],
PHE81C23213[C], 10[O],
PHE81CE1622[O], 4[C],
PHE81CA19212[C], 7[O],
PHE81O3721[N], 4[P], 16[C], 16[O],
PHE81CD2323[C],
PHE81N822[O], 6[C],
PHE81CD11728[O], 8[C], 1[P],
PHE81CB23212[O], 10[C], 1[P],
PHE81CG1428[O], 6[C],
ALA82CB29217[C], 2[O], 10[N],
ALA82CA3725[O], 24[C], 8[N],
ALA82N2224[O], 14[C], 4[N],
ALA82C3329[N], 20[C], 4[O],
ALA82O1825[N], 4[O], 9[C],
GLY83C3028[O], 18[C], 4[N],
GLY83O4024[N], 21[C], 13[O], 2[P],
GLY83N4025[O], 25[C], 10[N],
GLY83CA2726[O], 16[C], 5[N],
LEU84C723[O], 4[C],
LEU84CD2824[N], 4[C],
LEU84CG422[C], 2[N],
LEU84N1125[C], 3[O], 3[N],
LEU84O824[O], 4[C],
LEU84CB121[N],
LEU84CA622[C], 2[O], 2[N],
LYS85CG34211[O], 15[C], 4[P], 4[N],
LYS85C321[C], 2[O],
LYS85CB4224[N], 3[P], 20[C], 15[O],
LYS85N723[O], 4[C],
LYS85O623[C], 3[O],
LYS85CA622[O], 4[C],
LYS85CE31216[O], 9[C], 4[P], 2[N],
LYS85CD4724[N], 20[O], 19[C], 4[P],
LYS85NZ2922[N], 4[P], 16[O], 7[C],
ASN100C222[N],
ASN100OD11226[C], 6[N],
ASN100O321[C], 2[N],
ASN100CG1024[N], 6[C],
ASN100CB925[C], 4[N],
ASN100CA421[C], 3[N],
ASN100ND2723[C], 4[N],
ASN101OD1121[O],
ASN101ND2222[O],
GLY104CA121[N],
PHE122CZ121[O],
PHE122CE2222[O],
SER123C1822[N], 10[C], 6[O],
SER123CB2022[N], 6[O], 12[C],
SER123O18210[C], 6[O], 2[N],
SER123N222[O],
SER123CA1121[N], 6[C], 4[O],
SER123OG1825[O], 11[C], 2[N],
SER124C922[N], 6[C], 1[O],
SER124CA323[C],
SER124N723[O], 4[C],
SER124O21214[C], 5[O], 2[N],
SER125N424[C],
SER125C424[C],
SER125CB1027[C], 1[O], 2[N],
SER125OG726[C], 1[N],
SER125CA822[N], 6[C],
ALA126N323[C],
TYR150CD2222[O],
TYR150CE11122[O], 7[C], 2[N],
TYR150CZ18213[C], 3[O], 2[N],
TYR150CE21524[O], 9[C], 2[N],
TYR150CG222[O],
TYR150CD1222[O],
LYS154NZ18210[C], 6[O], 2[N],
LYS154CG222[O],
LYS154CD1024[O], 6[C],
LYS154CE1622[N], 9[C], 5[O],
ARG177C121[C],
TYR178CE22525[O], 17[C], 3[N],
TYR178N424[C],
TYR178CD22122[O], 17[C], 2[N],
TYR178CD1722[N], 5[C],
TYR178CZ18214[C], 2[O], 2[N],
TYR178O727[C],
TYR178CB827[C], 1[N],
TYR178C727[C],
TYR178CE1922[O], 6[C], 1[N],
TYR178CG1221[O], 9[C], 2[N],
TYR178CA424[C],
PHE179CA424[C],
PHE179N424[C],
PHE179O1824[N], 2[O], 12[C],
PHE179C1022[O], 8[C],
ASN180OD1322[O], 1[C],
ASN180CG222[O],
ASN180N422[C], 2[O],
ASN180ND2121[O],
ASN180CA725[C], 2[O],
ASN180C422[O], 2[C],
ASN180O121[O],
ASN180CB222[O],
PRO181CA622[O], 2[C], 2[N],
PRO181N1022[N], 6[C], 2[O],
PRO181O622[C], 2[O], 2[N],
PRO181CD14210[C], 2[O], 2[N],
PRO181C422[O], 1[C], 1[N],
PRO181CB1122[N], 3[O], 6[C],
PRO181CG1924[N], 4[O], 11[C],
GLU192CD221[N], 1[O],
GLU192OE1121[N],
GLU192OE2221[N], 1[O],
ASN200CG622[O], 2[C], 2[N],
ASN200CB121[O],
ASN200OD1822[N], 3[C], 3[O],
ASN200ND2622[O], 2[C], 2[N],
Total = 224



Download csv file of statistical distribution of contacts