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 :C5_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 C5_S1
Complex: NAD_B_7(2BL4) / Model_46(2BL4/B) = [8.4] Download1608.9022.10MATFYVPAVNLIGKGVVNEVGPYIKELGYKKALLVTDKYIEGSDILPKTLKPLDTEGIEYVIFSDVEPNPTCKNVTDGVAALQEHGCDFIISLGGGSPQDAASCISIMATNGGKPQDYEGLHKSAKKGLPVVAINTTAGTSAEITINYVITDEERKVKMVMVDKNSLALISVNDPELMLSKPKGLTAATGMDALTHAVEALVTPGAYDVTKKLSIGAIELIKEYLPRAVANGHDIEAREGMVNAIFLGGMSFNNAGLGYVHSMAHQLGAVYNLPHGVCCAMLLPVIERENAKRVPEAFRNVAKALGLHVEGKSDQECADYAIAEIEKLSETVGIPKKLTELGIEEKDFDFEYLSKNALIDACAPGNPFMPTLEETIAFYKELF
Complex: APR_A_7(1RRM) / Model_8(1RRM/A) = [8.2] Download1175.7417.48MATFYVPAVNLIGKGVVNEVGPYIKELGYKKALLVTDKYIEGSDILPKTLKPLDTEGIEYVIFSDVEPNPTCKNVTDGVAALQEHGCDFIISLGGGSPQDAASCISIMATNGGKPQDYEGLHKSAKKGLPVVAINTTAGTSAEITINYVITDEERKVKMVMVDKNSLALISVNDPELMLSKPKGLTAATGMDALTHAVEALVTPGAYDVTKKLSIGAIELIKEYLPRAVANGHDIEAREGMVNAIFLGGMSFNNAGLGYVHSMAHQLGAVYNLPHGVCCAMLLPVIERENAKRVPEAFRNVAKALGLHVEGKSDQECADYAIAEIEKLSETVGIPKKLTELGIEEKDFDFEYLSKNALIDACAPGNPFMPTLEETIAFYKELF
Consensus
[pKd Mean = 8.30]		-1392
(s=216)		19
(s=2)		MATFYVPAVNLIGKGVVNEVGPYIKELGYKKALLVTDKYIEGSDILPKTLKPLDTEGIEYVIFSDVEPNPTCKNVTDGVAALQEHGCDFIISLGGGSPQDAASCISIMATNGGKPQDYEGLHKSAKKGLPVVAINTTAGTSAEITINYVITDEERKVKMVMVDKNSLALISVNDPELMLSKPKGLTAATGMDALTHAVEALVTPGAYDVTKKLSIGAIELIKEYLPRAVANGHDIEAREGMVNAIFLGGMSFNNAGLGYVHSMAHQLGAVYNLPHGVCCAMLLPVIERENAKRVPEAFRNVAKALGLHVEGKSDQECADYAIAEIEKLSETVGIPKKLTELGIEEKDFDFEYLSKNALIDACAPGNPFMPTLEETIAFYKELF



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]
THR36CG2121[O],
THR36OG1321[O], 2[C],
ASP37OD24727[N], 20[C], 3[P], 17[O],
ASP37CG37213[O], 2[P], 16[C], 6[N],
ASP37OD13726[N], 17[C], 2[P], 12[O],
TYR39CE22126[O], 4[N], 11[C],
TYR39CE12428[O], 4[N], 12[C],
TYR39CD12928[O], 17[C], 4[N],
TYR39CD22526[O], 14[C], 5[N],
TYR39CG3428[O], 19[C], 7[N],
TYR39CZ1829[C], 3[N], 6[O],
ILE40CD142210[O], 20[C], 10[N], 2[P],
ILE40CG225210[N], 13[C], 2[O],
ILE40CG138218[C], 10[N], 10[O],
SER43OG23211[C], 10[N], 2[O],
ILE45CG120210[N], 10[C],
ILE45CD126210[N], 14[C], 2[O],
ILE45CG217210[C], 7[N],
VAL66CG11026[O], 2[P], 2[C],
PRO68CG39218[O], 4[P], 15[C], 2[N],
PRO68CD27210[C], 2[P], 15[O],
ASN69ND232215[O], 1[N], 12[C], 4[P],
ASN69OD129214[O], 12[C], 3[P],
ASN69CG2823[P], 10[C], 1[N], 14[O],
PRO70CD29210[C], 1[N], 2[P], 16[O],
PRO70CG24210[C], 1[P], 13[O],
LEU93CD1121[N],
SER97OG4921[N], 19[C], 4[P], 25[O],
PRO98CD4824[P], 4[N], 18[C], 22[O],
PRO98CG3324[P], 11[C], 4[N], 14[O],
GLN99CD323[O],
GLN99NE2821[P], 7[O],
GLN99CG626[O],
ASP100CG28216[C], 2[N], 10[O],
ASP100OD228216[C], 2[N], 10[O],
ASP100OD128210[O], 16[C], 2[N],
ASN135CG1126[O], 1[C], 2[N], 2[P],
ASN135OD124210[O], 4[P], 6[C], 4[N],
ASN135ND2822[P], 6[O],
THR136CG220210[N], 10[C],
THR136OG146212[O], 4[P], 20[C], 10[N],
THR137OG14624[P], 6[N], 18[C], 18[O],
THR137CG25524[P], 23[C], 10[N], 18[O],
THR140CG243221[O], 4[P], 2[N], 16[C],
THR140OG141219[O], 2[N], 16[C], 4[P],
SER141OG121[O],
THR145CG2821[N], 6[C], 1[O],
THR145OG11022[O], 6[C], 2[N],
ASN147ND2521[O], 3[C], 1[N],
ASN147CG621[O], 4[C], 1[N],
ASN147OD11021[O], 7[C], 2[N],
TYR148CG121[N],
VAL149CG226215[C], 2[N], 9[O],
VAL149CG12722[N], 16[C], 9[O],
ILE150CD1121[O],
THR151OG1724[O], 3[C],
LYS158CE2121[N], 13[C], 7[O],
LYS158CG1325[O], 7[C], 1[N],
LYS158CD1521[N], 9[C], 5[O],
LYS158NZ2729[O], 2[N], 16[C],
VAL160CG1721[O], 4[C], 2[N],
VAL160CG21025[C], 2[N], 3[O],
VAL162CG2221[O], 1[N],
LEU177CG222[N],
LEU177CD2222[N],
MET178CG1024[C], 6[N],
MET178CE121[N],
MET178SD222[N],
LEU179CG121[N],
SER180OG20210[N], 10[C],
LYS181CG2924[O], 15[C], 10[N],
LYS181NZ1422[O], 6[N], 6[C],
LYS181CD2926[O], 1[P], 10[N], 12[C],
LYS181CE20210[C], 10[N],
PRO182CD2822[O], 16[C], 10[N],
PRO182CG2322[O], 9[N], 12[C],
LEU185CD25224[P], 10[N], 20[C], 18[O],
LEU185CD156210[N], 22[C], 4[P], 20[O],
LEU185CG51217[O], 20[C], 10[N], 4[P],
THR186OG1422[N], 2[C],
THR189CG24124[N], 17[C], 4[P], 16[O],
THR189OG11422[N], 2[C], 2[P], 8[O],
ASP192OD12829[O], 1[P], 16[C], 2[N],
ASP192CG31212[O], 2[P], 16[C], 1[N],
ASP192OD23522[N], 16[C], 2[P], 15[O],
THR195CG2121[C],
HIS196CE11722[N], 11[C], 4[O],
HIS196ND11026[C], 2[N], 2[O],
HIS196NE218211[C], 2[N], 5[O],
HIS196CG1022[O], 2[N], 6[C],
HIS196CD21026[C], 2[N], 2[O],
GLU199OE1121[O],
ARG238CD121[N],
ARG238NE121[N],
ARG238CZ222[N],
ILE245CG2121[C],
PHE252CE11022[N], 6[C], 2[O],
PHE252CD1721[O], 1[N], 5[C],
PHE252CD2621[O], 1[N], 4[C],
PHE252CZ1026[C], 2[N], 2[O],
PHE252CG624[C], 1[N], 1[O],
PHE252CE2821[O], 6[C], 1[N],
ASN253OD1321[O], 1[N], 1[C],
ASN253CG121[O],
LEU257CG621[O], 1[N], 4[C],
LEU257CD1926[C], 2[N], 1[O],
LEU257CD2621[O], 1[N], 4[C],
HIS261CD21624[O], 2[N], 10[C],
HIS261NE217210[C], 2[N], 5[O],
HIS261CG1126[C], 2[N], 3[O],
HIS261ND1921[O], 2[N], 6[C],
HIS261CE11022[N], 6[C], 2[O],
HIS265NE22428[O], 14[C], 2[N],
HIS265CG1529[C], 2[N], 4[O],
HIS265ND11424[O], 8[C], 2[N],
HIS265CD223213[C], 2[N], 8[O],
HIS265CE11725[O], 2[N], 10[C],
ASN272OD1121[O],
PRO274CG222[C],
HIS275CE130216[C], 2[N], 12[O],
HIS275CG3722[P], 2[N], 16[C], 17[O],
HIS275NE23222[P], 16[C], 2[N], 12[O],
HIS275CD236216[O], 2[N], 16[C], 2[P],
HIS275ND132212[O], 16[C], 2[N], 2[P],
CYS279SG1021[N], 7[C], 2[O],
ASP360OD2121[N],
CYS362SG624[C], 1[N], 1[O],
Total = 127



Download csv file of statistical distribution of contacts