Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 8LC_A_3(5AD1) / Model_3(5AD1/A) = [6.5]	Download	1566.75	1.30	MKAADSVFISKTNIRREEMKKLVVGILILASFGLAACGNSNNTSQADTKKSSTQTETTLTITDSNGDQIEVPNNPEKVVVFDNGSLDTMDALGVGDKVVGAATSSLPEYLSSYKKVESAGGIKEPDLEKINQLQPDLIIISGRQRDFQKDLSQIAPTIFLSLDAKNPWESFQQNVTALGEIFGKQEEAKTQLEELSSAIDQTKKKAEATDKKALVTLVNEGQLSAYGSGSRFGFIHDLFGFEQADDQIEASTHGQSVSYEYVLEKNPDILFVVDRTKAIGGDDSKDDISANELVAQTNAGKNQQIISLEPDVWYLSGGGLESMKLMIEDVNQAFK
Complex: LCM_A_3(5A1J) / Model_4(5A1J/A) = [6.0]	Download	1396.28	-2.65	MKAADSVFISKTNIRREEMKKLVVGILILASFGLAACGNSNNTSQADTKKSSTQTETTLTITDSNGDQIEVPNNPEKVVVFDNGSLDTMDALGVGDKVVGAATSSLPEYLSSYKKVESAGGIKEPDLEKINQLQPDLIIISGRQRDFQKDLSQIAPTIFLSLDAKNPWESFQQNVTALGEIFGKQEEAKTQLEELSSAIDQTKKKAEATDKKALVTLVNEGQLSAYGSGSRFGFIHDLFGFEQADDQIEASTHGQSVSYEYVLEKNPDILFVVDRTKAIGGDDSKDDISANELVAQTNAGKNQQIISLEPDVWYLSGGGLESMKLMIEDVNQAFK
Complex: PXJ_A_3(5A5V) / Model_9(5A5V/A) = [5.8]	Download	1128.28	0.82	MKAADSVFISKTNIRREEMKKLVVGILILASFGLAACGNSNNTSQADTKKSSTQTETTLTITDSNGDQIEVPNNPEKVVVFDNGSLDTMDALGVGDKVVGAATSSLPEYLSSYKKVESAGGIKEPDLEKINQLQPDLIIISGRQRDFQKDLSQIAPTIFLSLDAKNPWESFQQNVTALGEIFGKQEEAKTQLEELSSAIDQTKKKAEATDKKALVTLVNEGQLSAYGSGSRFGFIHDLFGFEQADDQIEASTHGQSVSYEYVLEKNPDILFVVDRTKAIGGDDSKDDISANELVAQTNAGKNQQIISLEPDVWYLSGGGLESMKLMIEDVNQAFK
Complex: EHS_B_9(5ADW) / Model_23(5ADW/B) = [5.3]	Download	1370.91	-1.00	MKAADSVFISKTNIRREEMKKLVVGILILASFGLAACGNSNNTSQADTKKSSTQTETTLTITDSNGDQIEVPNNPEKVVVFDNGSLDTMDALGVGDKVVGAATSSLPEYLSSYKKVESAGGIKEPDLEKINQLQPDLIIISGRQRDFQKDLSQIAPTIFLSLDAKNPWESFQQNVTALGEIFGKQEEAKTQLEELSSAIDQTKKKAEATDKKALVTLVNEGQLSAYGSGSRFGFIHDLFGFEQADDQIEASTHGQSVSYEYVLEKNPDILFVVDRTKAIGGDDSKDDISANELVAQTNAGKNQQIISLEPDVWYLSGGGLESMKLMIEDVNQAFK
Complex: 5LC_A_3(5A5D) / Model_8(5A5D/A) = [5.1]	Download	1164.26	-2.65	MKAADSVFISKTNIRREEMKKLVVGILILASFGLAACGNSNNTSQADTKKSSTQTETTLTITDSNGDQIEVPNNPEKVVVFDNGSLDTMDALGVGDKVVGAATSSLPEYLSSYKKVESAGGIKEPDLEKINQLQPDLIIISGRQRDFQKDLSQIAPTIFLSLDAKNPWESFQQNVTALGEIFGKQEEAKTQLEELSSAIDQTKKKAEATDKKALVTLVNEGQLSAYGSGSRFGFIHDLFGFEQADDQIEASTHGQSVSYEYVLEKNPDILFVVDRTKAIGGDDSKDDISANELVAQTNAGKNQQIISLEPDVWYLSGGGLESMKLMIEDVNQAFK
Consensus [pKd Mean = 5.74]	-	1325 (s=161)	0 (s=1)	MKAADSVFISKTNIRREEMKKLVVGILILASFGLAACGNSNNTSQADTKKSSTQTETTLTITDSNGDQIEVPNNPEKVVVFDNGSLDTMDALGVGDKVVGAATSSLPEYLSSYKKVESAGGIKEPDLEKINQLQPDLIIISGRQRDFQKDLSQIAPTIFLSLDAKNPWESFQQNVTALGEIFGKQEEAKTQLEELSSAIDQTKKKAEATDKKALVTLVNEGQLSAYGSGSRFGFIHDLFGFEQADDQIEASTHGQSVSYEYVLEKNPDILFVVDRTKAIGGDDSKDDISANELVAQTNAGKNQQIISLEPDVWYLSGGGLESMKLMIEDVNQAFK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	83	ND2	2	5	2[C],
SER	105	OG	22	5	19[C], 3[O],
ILE	122	CD1	33	5	5[O], 28[C],
ILE	122	CG2	90	5	64[C], 22[O], 4[N],
ILE	122	CG1	36	5	30[C], 6[O],
LYS	123	CE	130	5	10[N], 89[C], 31[O],
LYS	123	CD	138	5	10[N], 32[O], 96[C],
LYS	123	CG	138	5	10[N], 96[C], 32[O],
LYS	123	NZ	132	5	10[N], 90[C], 32[O],
GLU	124	OE2	9	5	2[O], 7[C],
GLU	124	CD	8	5	2[O], 6[C],
GLU	124	CG	11	5	9[C], 2[O],
GLU	124	OE1	6	5	3[C], 3[O],
SER	141	OG	14	5	14[C],
ARG	143	CZ	100	5	7[N], 68[C], 25[O],
ARG	143	CD	119	5	10[N], 27[O], 82[C],
ARG	143	NE	121	5	84[C], 27[O], 10[N],
ARG	143	CG	114	5	7[N], 28[O], 79[C],
GLN	144	NE2	12	5	1[O], 11[C],
GLN	144	CD	1	5	1[C],
ASP	146	CG	32	5	5[N], 20[C], 7[O],
ASP	146	OD1	20	5	2[N], 6[O], 12[C],
ASP	146	OD2	41	5	5[N], 8[O], 28[C],
PHE	147	CD2	1	5	1[O],
PHE	147	CZ	7	5	6[C], 1[O],
PHE	147	CE1	1	5	1[O],
PHE	147	CE2	10	5	4[O], 5[C], 1[N],
LEU	217	CD1	4	5	4[O],
LEU	217	CD2	4	5	4[O],
ASN	219	CG	12	5	5[C], 5[O], 2[N],
ASN	219	ND2	17	5	4[N], 7[O], 6[C],
ASN	219	OD1	29	5	16[C], 9[O], 4[N],
TYR	226	CZ	1	5	1[O],
ARG	231	CZ	69	5	49[C], 20[O],
ARG	231	NE	46	5	31[C], 15[O],
ARG	231	CG	20	5	15[C], 5[O],
ARG	231	CD	38	5	25[C], 13[O],
PHE	232	CZ	5	5	5[O],
THR	252	CG2	90	5	6[N], 29[O], 55[C],
THR	252	OG1	60	5	5[N], 16[O], 39[C],
HIS	253	CD2	137	5	33[O], 94[C], 10[N],
HIS	253	CE1	142	5	97[C], 35[O], 10[N],
HIS	253	ND1	125	5	10[N], 84[C], 31[O],
HIS	253	CG	118	5	10[N], 28[O], 80[C],
HIS	253	NE2	144	5	35[O], 99[C], 10[N],
ARG	275	CG	65	5	37[C], 23[O], 5[N],
ARG	275	CD	81	5	49[C], 27[O], 5[N],
ARG	275	NE	98	5	7[N], 28[O], 63[C],
ARG	275	CZ	108	5	9[N], 29[O], 70[C],
ILE	279	CD1	22	5	2[N], 6[O], 14[C],
ILE	279	CG2	65	5	43[C], 17[O], 5[N],
ILE	279	CG1	34	5	2[N], 6[O], 26[C],
TYR	314	CD2	70	5	20[O], 49[C], 1[N],
TYR	314	CG	62	5	20[O], 42[C],
TYR	314	CZ	113	5	77[C], 26[O], 10[N],
TYR	314	CD1	60	5	20[O], 40[C],
TYR	314	CE2	93	5	62[C], 26[O], 5[N],
TYR	314	CE1	88	5	62[C], 21[O], 5[N],
LEU	315	CD1	15	5	3[O], 12[C],
LEU	315	CG	27	5	5[O], 22[C],
LEU	315	CD2	42	5	29[C], 13[O],
SER	316	OG	19	5	12[C], 7[O],
Total = 62


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