Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: FM0_A_3(3QT8) / Model_9(3QT8/A) = [7.3]	Download	495.55	19.58	MYHSLGNQFDTRTRTSRKIRRERSCSDMDREPVTVRSYANIAIIKYWGKKKEKEMVPATSSISLTLENMYTETTLSPLPANVTADEFYINGQLQNEVEHAKMSKIIDRYRPAGEGFVRIDTQNNMPTAAGLSSSSSGLSALVKACNAYFKLGLDRSQLAQEAKFASGSSSRSFYGPLGAWDKDSGEIYPVETDLKLAMIMLVLEDKKKPISSRDGMKLCVETSTTFDDWVRQSEKDYQDMLIYLKENDFAKIGELTEKNALAMHATTKTASPAFSYLTDASYEAMDFVRQLREKGEACYFTMDAGPNVKVFCQEKDLEHLSEIFGQRYRLIVSKTKDLSQDDCC
Complex: DP6_A_3(4DU7) / Model_8(4DU7/A) = [7.3]	Download	548.48	19.58	MYHSLGNQFDTRTRTSRKIRRERSCSDMDREPVTVRSYANIAIIKYWGKKKEKEMVPATSSISLTLENMYTETTLSPLPANVTADEFYINGQLQNEVEHAKMSKIIDRYRPAGEGFVRIDTQNNMPTAAGLSSSSSGLSALVKACNAYFKLGLDRSQLAQEAKFASGSSSRSFYGPLGAWDKDSGEIYPVETDLKLAMIMLVLEDKKKPISSRDGMKLCVETSTTFDDWVRQSEKDYQDMLIYLKENDFAKIGELTEKNALAMHATTKTASPAFSYLTDASYEAMDFVRQLREKGEACYFTMDAGPNVKVFCQEKDLEHLSEIFGQRYRLIVSKTKDLSQDDCC
Complex: 2P0_A_3(3QT6) / Model_5(3QT6/A) = [7.1]	Download	500.53	21.00	MYHSLGNQFDTRTRTSRKIRRERSCSDMDREPVTVRSYANIAIIKYWGKKKEKEMVPATSSISLTLENMYTETTLSPLPANVTADEFYINGQLQNEVEHAKMSKIIDRYRPAGEGFVRIDTQNNMPTAAGLSSSSSGLSALVKACNAYFKLGLDRSQLAQEAKFASGSSSRSFYGPLGAWDKDSGEIYPVETDLKLAMIMLVLEDKKKPISSRDGMKLCVETSTTFDDWVRQSEKDYQDMLIYLKENDFAKIGELTEKNALAMHATTKTASPAFSYLTDASYEAMDFVRQLREKGEACYFTMDAGPNVKVFCQEKDLEHLSEIFGQRYRLIVSKTKDLSQDDCC
Consensus [pKd Mean = 7.23]	-	514 (s=23)	20 (s=0)	MYHSLGNQFDTRTRTSRKIRRERSCSDMDREPVTVRSYANIAIIKYWGKKKEKEMVPATSSISLTLENMYTETTLSPLPANVTADEFYINGQLQNEVEHAKMSKIIDRYRPAGEGFVRIDTQNNMPTAAGLSSSSSGLSALVKACNAYFKLGLDRSQLAQEAKFASGSSSRSFYGPLGAWDKDSGEIYPVETDLKLAMIMLVLEDKKKPISSRDGMKLCVETSTTFDDWVRQSEKDYQDMLIYLKENDFAKIGELTEKNALAMHATTKTASPAFSYLTDASYEAMDFVRQLREKGEACYFTMDAGPNVKVFCQEKDLEHLSEIFGQRYRLIVSKTKDLSQDDCC

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	40	ND2	11	3	3[C], 8[O],
ASN	40	OD1	18	3	8[C], 10[O],
ASN	40	CG	9	3	6[O], 3[C],
ILE	41	CG1	4	3	4[O],
ILE	41	CG2	18	3	10[C], 8[O],
ILE	41	CD1	8	3	3[C], 5[O],
ILE	44	CG2	2	3	2[O],
LYS	45	CE	26	3	8[O], 16[C], 1[F], 1[N],
LYS	45	CG	25	3	15[C], 1[F], 1[N], 8[O],
LYS	45	NZ	26	3	8[O], 1[F], 1[N], 16[C],
LYS	45	CD	29	3	1[F], 1[N], 18[C], 9[O],
TYR	46	CZ	53	3	1[N], 18[C], 28[O], 6[P],
TYR	46	CD1	53	3	27[O], 6[P], 1[N], 19[C],
TYR	46	CE2	55	3	19[C], 1[N], 1[F], 6[P], 28[O],
TYR	46	CD2	55	3	1[F], 1[N], 19[C], 28[O], 6[P],
TYR	46	CE1	48	3	15[C], 1[N], 6[P], 26[O],
TYR	46	CG	55	3	28[O], 6[P], 1[F], 1[N], 19[C],
TRP	47	CE3	42	3	18[O], 3[P], 19[C], 1[F], 1[N],
TRP	47	CD2	31	3	1[N], 1[F], 19[C], 10[O],
TRP	47	CE2	23	3	5[O], 1[F], 1[N], 16[C],
TRP	47	NE1	11	3	1[N], 1[F], 9[C],
TRP	47	CZ3	45	3	4[P], 20[O], 19[C], 1[N], 1[F],
TRP	47	CD1	14	3	1[N], 1[F], 12[C],
TRP	47	CG	28	3	1[N], 1[F], 19[C], 7[O],
TRP	47	CZ2	23	3	16[C], 1[N], 1[F], 5[O],
LYS	49	CE	26	3	1[C], 19[O], 6[P],
LYS	49	NZ	31	3	6[C], 6[P], 19[O],
LYS	49	CG	17	3	4[P], 13[O],
LYS	49	CD	16	3	12[O], 4[P],
GLU	52	CG	1	3	1[O],
GLU	52	OE2	4	3	1[P], 3[O],
GLU	52	CD	3	3	2[O], 1[P],
GLU	52	OE1	3	3	1[P], 2[O],
MET	55	CE	22	3	6[P], 16[O],
MET	55	SD	22	3	6[P], 16[O],
MET	55	CG	18	3	14[O], 4[P],
SER	61	OG	13	3	7[C], 6[O],
SER	63	OG	9	3	3[C], 6[O],
LYS	101	NZ	4	3	3[O], 1[P],
LYS	101	CE	2	3	2[O],
SER	132	OG	34	3	13[C], 1[N], 1[F], 3[P], 16[O],
SER	134	OG	37	3	7[C], 1[N], 23[O], 6[P],
SER	135	OG	20	3	6[C], 13[O], 1[P],
LEU	138	CG	4	3	4[O],
LEU	138	CD2	4	3	4[O],
LEU	138	CD1	13	3	4[P], 9[O],
LYS	163	CD	1	3	1[O],
LYS	163	CG	3	3	3[O],
SER	166	OG	38	3	6[P], 25[O], 7[C],
SER	168	OG	53	3	6[P], 28[O], 18[C], 1[N],
SER	169	OG	18	3	6[P], 12[O],
SER	170	OG	2	3	2[O],
ARG	171	CG	8	3	5[O], 3[C],
ARG	171	CD	9	3	6[O], 3[C],
ARG	171	CZ	33	3	13[O], 2[P], 17[C], 1[N],
ARG	171	NE	20	3	10[O], 10[C],
TRP	180	CE2	3	3	3[O],
TRP	180	CE3	20	3	6[C], 12[O], 2[P],
TRP	180	CD2	5	3	5[O],
TRP	180	CZ3	39	3	22[O], 6[P], 11[C],
TRP	180	CZ2	5	3	5[O],
SER	211	OG	13	3	3[P], 10[O],
SER	212	OG	54	3	1[N], 1[F], 19[C], 6[P], 27[O],
ARG	213	CD	20	3	6[P], 14[O],
ARG	213	CZ	25	3	19[O], 6[P],
ARG	213	NE	25	3	19[O], 6[P],
ARG	213	CG	23	3	17[O], 6[P],
ASP	214	OD1	3	3	3[O],
MET	216	CE	55	3	28[O], 6[P], 19[C], 1[F], 1[N],
MET	216	SD	51	3	6[P], 24[O], 19[C], 1[N], 1[F],
MET	216	CG	38	3	11[C], 1[N], 1[F], 6[P], 19[O],
LYS	217	NZ	1	3	1[O],
LYS	217	CD	1	3	1[O],
LYS	217	CG	1	3	1[O],
LYS	217	CE	3	3	2[O], 1[P],
TRP	229	CZ2	3	3	2[O], 1[C],
ASN	259	OD1	2	3	1[C], 1[O],
MET	263	SD	30	3	19[C], 1[F], 1[N], 9[O],
MET	263	CE	20	3	3[O], 1[F], 1[N], 15[C],
MET	263	CG	20	3	1[F], 1[N], 14[C], 4[O],
HIS	264	CD2	5	3	1[F], 4[C],
HIS	264	ND1	4	3	3[C], 1[F],
HIS	264	NE2	8	3	7[C], 1[F],
HIS	264	CE1	5	3	1[F], 4[C],
HIS	264	CG	2	3	1[F], 1[C],
TYR	276	CD1	1	3	1[F],
TYR	276	CZ	7	3	1[O], 5[C], 1[F],
TYR	276	CD2	6	3	1[O], 1[F], 4[C],
TYR	276	CG	3	3	2[C], 1[F],
TYR	276	CE1	4	3	1[F], 2[C], 1[O],
TYR	276	CE2	12	3	1[O], 9[C], 1[N], 1[F],
THR	301	OG1	7	3	7[C],
ASP	303	CG	33	3	12[O], 1[N], 1[F], 19[C],
ASP	303	OD2	30	3	9[O], 1[F], 1[N], 19[C],
ASP	303	OD1	33	3	19[C], 1[F], 1[N], 12[O],
LYS	309	NZ	13	3	1[N], 1[F], 7[C], 4[O],
LYS	309	CE	2	3	2[O],
Total = 97


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