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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: OIN_A_7(2X8O) / Model_5(2X8O/A) = [4.0] Download589.4232.30MKLLKKMMQVLLAVFFFGLLATNTVFANTTGGRFVDKDNRKYYVKDDHKAIYWHKIDGKTYYFGDIGEMVVGWQYLEIPGTGYRDNLFDNQPVNEIGLQEKWYYFGQDGALLEQTDKQVLEAKTSENTGKVYGEQYPLSAEKRTYYFDNNYAVKTGWIYEDGNWYYLNKLGNFGDDSYNPLPIGEVAKGWTQDFHVTIDIDRSKPAPWYYLDASGKMLTDWQKVNGKWYYFGSSGSMATGWKYVRGKWYYLDNKNGDMKTGWQYLGNKWYYLRSSGAMVTGWYQDGLTWYYLNAGNGDMKTGWFQVNGKWYYAYSSGALAVNTTVDGYSVNYNGEWVQ
Consensus
[pKd Mean = 4.00]		-589
(s=0)		32
(s=0)		MKLLKKMMQVLLAVFFFGLLATNTVFANTTGGRFVDKDNRKYYVKDDHKAIYWHKIDGKTYYFGDIGEMVVGWQYLEIPGTGYRDNLFDNQPVNEIGLQEKWYYFGQDGALLEQTDKQVLEAKTSENTGKVYGEQYPLSAEKRTYYFDNNYAVKTGWIYEDGNWYYLNKLGNFGDDSYNPLPIGEVAKGWTQDFHVTIDIDRSKPAPWYYLDASGKMLTDWQKVNGKWYYFGSSGSMATGWKYVRGKWYYLDNKNGDMKTGWQYLGNKWYYLRSSGAMVTGWYQDGLTWYYLNAGNGDMKTGWFQVNGKWYYAYSSGALAVNTTVDGYSVNYNGEWVQ



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]
ASP220CG12111[C], 1[O],
ASP220OD1716[C], 1[O],
ASP220OD21612[O], 14[C],
TRP221CD120117[C], 2[O], 1[N],
TRP221CE31912[O], 1[N], 16[C],
TRP221CG2011[N], 2[O], 17[C],
TRP221CZ21611[N], 2[O], 13[C],
TRP221NE12012[O], 1[N], 17[C],
TRP221CZ31311[N], 1[O], 11[C],
TRP221CE220117[C], 2[O], 1[N],
TRP221CD21911[N], 2[O], 16[C],
GLN222NE2313[C],
GLN222OE1313[C],
GLN222CD313[C],
GLN222CG212[C],
LYS223CG212[C],
LYS223NZ111[C],
LYS223CE111[C],
LYS223CD313[C],
TRP228CG15113[C], 1[O], 1[N],
TRP228CE318116[C], 1[N], 1[O],
TRP228CD11211[O], 1[N], 10[C],
TRP228CZ320117[C], 2[O], 1[N],
TRP228CE21811[O], 1[N], 16[C],
TRP228CD21711[O], 1[N], 15[C],
TRP228CZ21811[N], 1[O], 16[C],
TRP228NE11611[O], 1[N], 14[C],
TYR230CG111[C],
TYR230CE1311[O], 2[C],
TYR230CD1611[O], 5[C],
VAL244CG2111[C],
VAL244CG1612[O], 4[C],
ARG245CD917[C], 2[O],
ARG245CZ1119[C], 2[O],
ARG245CG614[C], 2[O],
ARG245NE812[O], 6[C],
LYS247CE312[C], 1[O],
LYS247CD514[C], 1[O],
LYS247NZ413[C], 1[O],
LYS247CG211[O], 1[C],
TYR249CZ13110[C], 1[N], 2[O],
TYR249CD11212[O], 1[N], 9[C],
TYR249CD2815[C], 1[N], 2[O],
TYR249CG917[C], 1[O], 1[N],
TYR249CE11219[C], 2[O], 1[N],
TYR249CE21017[C], 2[O], 1[N],
MET258CG711[N], 6[C],
MET258SD1011[N], 1[O], 8[C],
MET258CE1018[C], 1[N], 1[O],
THR260CG2211[N], 1[C],
SER275OG1219[C], 1[N], 2[O],
Total = 51



Download csv file of statistical distribution of contacts