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: NAD_A_4(1XEL) / Model_9(1XEL/A) = [12.8] Download1026.3815.43MAILVTGGAGYIGSHTVVELLNLGKEVIIVDNLSNSSILVLDRIEAITGIRPVFYELDVCDKPALRKVFEQESIDAAIHFAGYKAVGESVQKPVMYYKNNIMSTLALVEVMSEFNVKKIVFSSSATVYGINNQSPLIETMQTSATNPYGYTKVMLEQILKDVHVADSEWSIALLRYFNPIGAHESGLIGEDPSGIPNNLMPYIAQVAVGKLSELSVFGNDYDTLDGTGVRDYIHVVDLAIGHIKALEKVSEKTDVYIYNLGSGEGTSVLQLVNTFESVNKIPIPYKIVPRRSGDVATCYANADKAYKELNWRTTKSIEDMCRDTWN
Complex: NAI_B_7(1EK6) / Model_33(1EK6/B) = [12.8] Download1138.5917.88MAILVTGGAGYIGSHTVVELLNLGKEVIIVDNLSNSSILVLDRIEAITGIRPVFYELDVCDKPALRKVFEQESIDAAIHFAGYKAVGESVQKPVMYYKNNIMSTLALVEVMSEFNVKKIVFSSSATVYGINNQSPLIETMQTSATNPYGYTKVMLEQILKDVHVADSEWSIALLRYFNPIGAHESGLIGEDPSGIPNNLMPYIAQVAVGKLSELSVFGNDYDTLDGTGVRDYIHVVDLAIGHIKALEKVSEKTDVYIYNLGSGEGTSVLQLVNTFESVNKIPIPYKIVPRRSGDVATCYANADKAYKELNWRTTKSIEDMCRDTWN
Consensus
[pKd Mean = 12.80]
-1082
(s=56)
16
(s=1)
MAILVTGGAGYIGSHTVVELLNLGKEVIIVDNLSNSSILVLDRIEAITGIRPVFYELDVCDKPALRKVFEQESIDAAIHFAGYKAVGESVQKPVMYYKNNIMSTLALVEVMSEFNVKKIVFSSSATVYGINNQSPLIETMQTSATNPYGYTKVMLEQILKDVHVADSEWSIALLRYFNPIGAHESGLIGEDPSGIPNNLMPYIAQVAVGKLSELSVFGNDYDTLDGTGVRDYIHVVDLAIGHIKALEKVSEKTDVYIYNLGSGEGTSVLQLVNTFESVNKIPIPYKIVPRRSGDVATCYANADKAYKELNWRTTKSIEDMCRDTWN



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]
THR6CG2724[N], 3[C],
THR6OG12524[O], 15[C], 6[N],
TYR11CD236218[O], 4[P], 11[C], 3[N],
TYR11CE22724[P], 9[C], 2[N], 12[O],
TYR11CZ1422[C], 2[N], 2[P], 8[O],
TYR11CE11026[O], 2[N], 2[P],
TYR11CD11824[P], 2[N], 12[O],
TYR11CG30216[O], 2[N], 8[C], 4[P],
ILE12CD152220[O], 4[P], 24[C], 4[N],
ILE12CG15224[P], 4[N], 24[C], 20[O],
ILE12CG237212[O], 2[P], 19[C], 4[N],
SER14OG525[O],
HIS15ND1222[O],
ILE29CG2222[O],
VAL30CG2622[N], 4[C],
VAL30CG1724[C], 3[N],
ASP31OD14529[N], 20[C], 2[P], 14[O],
ASP31CG42212[O], 20[C], 8[N], 2[P],
ASP31OD245220[C], 9[N], 2[P], 14[O],
ASN32OD134210[N], 19[C], 5[O],
ASN32ND234219[C], 10[N], 5[O],
ASN32CG3426[O], 10[N], 18[C],
LEU33CD1222[O],
LEU33CG1224[O], 6[C], 2[N],
LEU33CD21124[O], 6[C], 1[N],
SER34OG38219[C], 10[N], 1[P], 8[O],
ASN35ND238212[C], 2[N], 4[P], 20[O],
ASN35OD124212[O], 10[C], 2[P],
ASN35CG36218[O], 4[P], 12[C], 2[N],
SER36OG1627[C], 2[N], 1[P], 6[O],
ILE38CG1121[O],
ILE38CG2121[O],
ILE38CD1422[C], 2[O],
VAL40CG2121[O],
VAL40CG1121[O],
PHE54CE1121[O],
LEU57CD2222[C],
LEU57CD11227[C], 5[N],
LEU57CG724[N], 3[C],
ASP58OD120210[C], 10[N],
ASP58CG20210[N], 10[C],
ASP58OD220210[N], 10[C],
VAL59CG224210[N], 12[C], 2[O],
VAL59CG12029[N], 10[C], 1[O],
CYS60SG1327[C], 6[N],
LEU65CD2221[C], 1[N],
HIS79NE2621[N], 3[C], 2[O],
HIS79ND11628[C], 4[N], 4[O],
HIS79CE12524[O], 11[C], 10[N],
HIS79CD2322[O], 1[C],
HIS79CG322[O], 1[C],
PHE80CE21026[O], 4[C],
PHE80CD224212[O], 2[P], 10[C],
PHE80CZ1321[P], 6[C], 6[O],
PHE80CD141217[O], 4[P], 18[C], 2[N],
PHE80CE12822[N], 12[C], 2[P], 12[O],
PHE80CG3824[P], 2[N], 16[C], 16[O],
TYR83CE12629[N], 14[C], 3[O],
TYR83CD21726[N], 10[C], 1[O],
TYR83CE21827[N], 10[C], 1[O],
TYR83CZ2422[O], 13[C], 9[N],
TYR83CG21211[C], 6[N], 4[O],
TYR83CD12528[N], 14[C], 3[O],
LYS84CG59223[O], 28[C], 4[N], 4[P],
LYS84CE58222[O], 4[P], 4[N], 28[C],
LYS84NZ52220[O], 4[P], 24[C], 4[N],
LYS84CD5724[P], 4[N], 27[C], 22[O],
TYR96CD2222[O],
TYR96CE2222[O],
LYS98CE121[N],
LYS98CG222[N],
ASN99ND22629[N], 14[C], 3[O],
ASN99CG2321[O], 12[C], 10[N],
ASN99OD126210[N], 14[C], 2[O],
ASN100OD12124[O], 6[N], 11[C],
ASN100ND2824[O], 4[C],
ASN100CG1224[O], 3[N], 5[C],
SER103OG20210[C], 10[N],
THR104OG1222[O],
PHE121CE1824[O], 4[C],
PHE121CG222[O],
PHE121CZ1026[C], 4[O],
PHE121CD2422[C], 2[O],
PHE121CD1623[C], 3[O],
PHE121CE2824[O], 4[C],
SER122OG34210[O], 2[N], 20[C], 2[P],
SER123OG424[C],
SER124OG2426[O], 2[N], 16[C],
THR126CG2525[C],
THR126OG1521[O], 1[N], 3[C],
TYR148CD218213[C], 2[N], 3[O],
TYR148CE12928[O], 2[N], 19[C],
TYR148CD12023[O], 15[C], 2[N],
TYR148CZ34210[O], 20[C], 4[N],
TYR148CG1122[O], 7[C], 2[N],
TYR148CE229219[C], 2[N], 8[O],
THR151OG1222[O],
LYS152CG20212[C], 2[N], 6[O],
LYS152CD2222[N], 14[C], 6[O],
LYS152NZ3028[O], 2[N], 20[C],
LYS152CE3022[N], 20[C], 8[O],
LEU155CD1323[O],
TYR176CG3624[N], 22[C], 10[O],
TYR176CD12422[O], 2[N], 20[C],
TYR176CD24222[P], 22[C], 4[N], 14[O],
TYR176CE127220[C], 2[N], 5[O],
TYR176CE243222[C], 4[N], 2[P], 15[O],
TYR176CZ37222[C], 3[N], 2[P], 10[O],
PHE177CG222[C],
PHE177CD2222[C],
ASN178OD11222[O], 9[C], 1[N],
ASN178CG1121[N], 8[C], 2[O],
ASN178ND21027[C], 1[N], 2[O],
PRO179CD2828[O], 14[C], 4[N], 2[P],
PRO179CG37211[O], 2[P], 20[C], 4[N],
ILE180CG2622[O], 2[N], 2[C],
GLU190OE223213[O], 4[C], 2[N], 4[P],
GLU190OE11321[P], 2[C], 2[N], 8[O],
GLU190CD19211[O], 2[N], 2[C], 4[P],
GLU190CG18211[O], 2[N], 1[C], 4[P],
PRO192CG121[O],
PRO192CD121[O],
ASN198CG1527[C], 2[N], 1[P], 5[O],
ASN198OD12129[O], 2[N], 8[C], 2[P],
ASN198ND21723[N], 9[C], 1[P], 4[O],
TYR232CD1121[O],
TYR232CE1121[O],
ILE233CG2423[C], 1[O],
VAL235CG2824[O], 2[P], 2[N],
LEU238CG927[C], 2[O],
LEU238CD233210[O], 17[C], 4[N], 2[P],
LEU238CD1626[C],
HIS242CE1222[O],
HIS242NE2725[C], 2[O],
Total = 134



Download csv file of statistical distribution of contacts