Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: SM8_B_8(2Y3P) / Model_21(2Y3P/B) = [4.3]	Download	868.51	38.57	MSVSEIRPIAIEDELKHSYLDYAMSVIVSRALPDVRDGLKPVHRRVLYAMHELGNDYNKAYKKSARVVGDVIGKYHPHGDSAVYETIVRMAQDFSLRYLLVDGQGNFGSIDGDSAAAMRYTEVRMTKLAHELLADLEKDTVDWEGNYDGSERIPEVLPTRVPNLLINGAAGIAVGMATNMAPHNMTEVVNACLAYADNPNISIEGLMEYITGPDFPTSGIIYGKSGIVDAYRTGKGRLHIRGKYHFEEDEKTGRTTIVFTEIPYQVNKARVIERIAELVKEKKLEGISELRDESDKEGMRIAIDLKRGENAEVVVNNLFLNTQLENSFSINMVCLDNGQPKLMNLKDIIAAFIRHRQEVVTRRTMFELRKARERGHILEGLTVALANIDEIIETIKTSANPAEARERLLAGEWAGGGVVALLEKAGAISVRPDEIEGEDPNRPFGLSDSIYRLSPTQVGAILELRLHRLTGLEQDKLHAEYTEILGQIAELTAILNDFNLLMGVIREELAQVLQQYGDARRTEIVESRVDFCREDLIPEEQVVLTVSQTGYAKTQPLSDYQAQRRGGRGKSATSMKDDDFIQHLIVASNHATVLCFTNVGKVYRLKVFEVPQASRGAKGRPIVNLLPLDATETVTAILPLTEFLENHYVFMATASGTVKRVELEQFANIRSNGLRAIELNEEDTLIGVAITDGNQQIMLFSNEGKAIRFAETDVRAMGRTAKGVRGMRVSFASSTLSEEDADVENDDSDDNDDSADSSLVSRIVSLVVVPETGEVLCASANGYGKRTPVNDFPTKKRGGKGVIAIKTSERNGELVGAVSIDETKELLLISDGGTLVRTRAAEVAMTGRNAQGVRLIRLSEEETLVGVVSIETVEDEEELLEGEVDTTETDSEEAVSNNEDTSEE
Consensus [pKd Mean = 4.30]	-	868 (s=0)	38 (s=0)	MSVSEIRPIAIEDELKHSYLDYAMSVIVSRALPDVRDGLKPVHRRVLYAMHELGNDYNKAYKKSARVVGDVIGKYHPHGDSAVYETIVRMAQDFSLRYLLVDGQGNFGSIDGDSAAAMRYTEVRMTKLAHELLADLEKDTVDWEGNYDGSERIPEVLPTRVPNLLINGAAGIAVGMATNMAPHNMTEVVNACLAYADNPNISIEGLMEYITGPDFPTSGIIYGKSGIVDAYRTGKGRLHIRGKYHFEEDEKTGRTTIVFTEIPYQVNKARVIERIAELVKEKKLEGISELRDESDKEGMRIAIDLKRGENAEVVVNNLFLNTQLENSFSINMVCLDNGQPKLMNLKDIIAAFIRHRQEVVTRRTMFELRKARERGHILEGLTVALANIDEIIETIKTSANPAEARERLLAGEWAGGGVVALLEKAGAISVRPDEIEGEDPNRPFGLSDSIYRLSPTQVGAILELRLHRLTGLEQDKLHAEYTEILGQIAELTAILNDFNLLMGVIREELAQVLQQYGDARRTEIVESRVDFCREDLIPEEQVVLTVSQTGYAKTQPLSDYQAQRRGGRGKSATSMKDDDFIQHLIVASNHATVLCFTNVGKVYRLKVFEVPQASRGAKGRPIVNLLPLDATETVTAILPLTEFLENHYVFMATASGTVKRVELEQFANIRSNGLRAIELNEEDTLIGVAITDGNQQIMLFSNEGKAIRFAETDVRAMGRTAKGVRGMRVSFASSTLSEEDADVENDDSDDNDDSADSSLVSRIVSLVVVPETGEVLCASANGYGKRTPVNDFPTKKRGGKGVIAIKTSERNGELVGAVSIDETKELLLISDGGTLVRTRAAEVAMTGRNAQGVRLIRLSEEETLVGVVSIETVEDEEELLEGEVDTTETDSEEAVSNNEDTSEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PRO	33	CG	1	1	1[C],
ASP	37	OD1	1	1	1[O],
LEU	39	CG	6	1	1[O], 5[C],
LEU	39	CD1	5	1	4[C], 1[O],
LEU	39	CD2	8	1	2[O], 6[C],
LYS	40	CD	16	1	1[N], 11[C], 4[O],
LYS	40	NZ	16	1	4[O], 11[C], 1[N],
LYS	40	CE	16	1	1[N], 11[C], 4[O],
LYS	40	CG	13	1	4[O], 9[C],
VAL	42	CG1	7	1	5[C], 2[O],
HIS	43	CE1	17	1	5[O], 1[N], 11[C],
HIS	43	CD2	17	1	1[N], 11[C], 5[O],
HIS	43	ND1	16	1	5[O], 1[N], 10[C],
HIS	43	CG	15	1	10[C], 1[N], 4[O],
HIS	43	NE2	17	1	11[C], 1[N], 5[O],
LEU	47	CD1	4	1	3[C], 1[O],
LEU	47	CD2	4	1	3[C], 1[O],
LEU	47	CG	4	1	3[C], 1[O],
SER	81	OG	3	1	1[C], 2[O],
GLU	85	CD	10	1	1[O], 9[C],
GLU	85	OE1	14	1	3[O], 1[N], 10[C],
GLU	85	OE2	11	1	3[O], 8[C],
GLU	85	CG	6	1	1[O], 5[C],
THR	86	CG2	14	1	1[N], 9[C], 4[O],
THR	86	OG1	13	1	10[C], 1[N], 2[O],
ARG	89	NE	19	1	1[N], 14[C], 4[O],
ARG	89	CZ	17	1	1[N], 12[C], 4[O],
ARG	89	CG	16	1	11[C], 1[N], 4[O],
ARG	89	CD	18	1	1[N], 13[C], 4[O],
MET	90	SD	11	1	3[O], 8[C],
MET	90	CG	13	1	9[C], 1[N], 3[O],
MET	90	CE	8	1	2[O], 6[C],
GLN	92	OE1	2	1	1[O], 1[N],
SER	95	OG	9	1	3[O], 5[C], 1[N],
LEU	96	CD2	16	1	5[O], 1[N], 10[C],
LEU	96	CG	14	1	4[O], 1[N], 9[C],
LEU	96	CD1	14	1	4[O], 9[C], 1[N],
LEU	100	CG	7	1	1[O], 6[C],
LEU	100	CD2	4	1	1[O], 3[C],
LEU	100	CD1	8	1	2[O], 6[C],
LEU	132	CG	1	1	1[O],
LEU	132	CD2	3	1	1[O], 2[C],
LEU	132	CD1	1	1	1[O],
ASN	163	CG	5	1	4[C], 1[O],
ASN	163	OD1	5	1	1[O], 4[C],
ASN	163	ND2	8	1	2[O], 6[C],
LEU	164	CG	1	1	1[C],
LEU	164	CD1	2	1	1[O], 1[C],
ASN	167	CG	8	1	6[C], 2[O],
ASN	167	ND2	8	1	2[O], 6[C],
ASN	167	OD1	6	1	4[C], 2[O],
ASN	179	OD1	1	1	1[O],
PRO	182	CG	1	1	1[C],
TYR	264	CE2	1	1	1[O],
TYR	264	CE1	1	1	1[O],
TYR	264	CZ	3	1	2[O], 1[C],
GLN	265	NE2	2	1	1[C], 1[O],
GLN	265	CD	1	1	1[O],
GLN	265	CG	1	1	1[O],
Total = 59


Binding Site Information :		Doc...
Information extracted from the bests complexes created by comparative docking.