Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
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: LCS_A_2(4OMA) / Model_16(4OMA/A) = [6.4]	Download	634.48	13.91	MHIQTKLIHGGISEDPTTGAVSVPIYQTSTYRQDGVGQPKQYEYSRSGNPTRFALEELIADLEGGVRGFAFSSGLSGIHAVFSLFQAGDHILLGDDVYGGTFRLFDKVLTKNGLEYTIIDTSNLDKIEQSIKPNTKALYLETPSNPLLKITDLEKSATLAHQHGLIVIADNTFATPYFQRPLDLGSDIVVHSGTKYLGGHSDVVAGLVTSNHKDLADQIGFYQNAIGAVLGPQDSWLLQRGIKTLSVRMEEHQKNAFVVADFLFSHPAVEKVYYPGLPDHELHGVAKQQMSGFSGMISFTLKNEESAIPFVESLQLFTLAESLGGVESLVEIPSVMTHASIPKEKREEAGIKDGLIRLSVGIEYGQDLINDLAQAFDRIKN
Complex: PLG_A_2(4HF8) / Model_18(4HF8/A) = [6.1]	Download	689.71	9.26	MHIQTKLIHGGISEDPTTGAVSVPIYQTSTYRQDGVGQPKQYEYSRSGNPTRFALEELIADLEGGVRGFAFSSGLSGIHAVFSLFQAGDHILLGDDVYGGTFRLFDKVLTKNGLEYTIIDTSNLDKIEQSIKPNTKALYLETPSNPLLKITDLEKSATLAHQHGLIVIADNTFATPYFQRPLDLGSDIVVHSGTKYLGGHSDVVAGLVTSNHKDLADQIGFYQNAIGAVLGPQDSWLLQRGIKTLSVRMEEHQKNAFVVADFLFSHPAVEKVYYPGLPDHELHGVAKQQMSGFSGMISFTLKNEESAIPFVESLQLFTLAESLGGVESLVEIPSVMTHASIPKEKREEAGIKDGLIRLSVGIEYGQDLINDLAQAFDRIKN
Complex: PZP_A_2(3MKJ) / Model_20(3MKJ/A) = [5.5]	Download	572.07	17.05	MHIQTKLIHGGISEDPTTGAVSVPIYQTSTYRQDGVGQPKQYEYSRSGNPTRFALEELIADLEGGVRGFAFSSGLSGIHAVFSLFQAGDHILLGDDVYGGTFRLFDKVLTKNGLEYTIIDTSNLDKIEQSIKPNTKALYLETPSNPLLKITDLEKSATLAHQHGLIVIADNTFATPYFQRPLDLGSDIVVHSGTKYLGGHSDVVAGLVTSNHKDLADQIGFYQNAIGAVLGPQDSWLLQRGIKTLSVRMEEHQKNAFVVADFLFSHPAVEKVYYPGLPDHELHGVAKQQMSGFSGMISFTLKNEESAIPFVESLQLFTLAESLGGVESLVEIPSVMTHASIPKEKREEAGIKDGLIRLSVGIEYGQDLINDLAQAFDRIKN
Complex: PPJ_A_3(1E5E) / Model_11(1E5E/A) = [5.4]	Download	760.09	20.21	MHIQTKLIHGGISEDPTTGAVSVPIYQTSTYRQDGVGQPKQYEYSRSGNPTRFALEELIADLEGGVRGFAFSSGLSGIHAVFSLFQAGDHILLGDDVYGGTFRLFDKVLTKNGLEYTIIDTSNLDKIEQSIKPNTKALYLETPSNPLLKITDLEKSATLAHQHGLIVIADNTFATPYFQRPLDLGSDIVVHSGTKYLGGHSDVVAGLVTSNHKDLADQIGFYQNAIGAVLGPQDSWLLQRGIKTLSVRMEEHQKNAFVVADFLFSHPAVEKVYYPGLPDHELHGVAKQQMSGFSGMISFTLKNEESAIPFVESLQLFTLAESLGGVESLVEIPSVMTHASIPKEKREEAGIKDGLIRLSVGIEYGQDLINDLAQAFDRIKN
Complex: PY6_A_5(5M3Z) / Model_17(5M3Z/A) = [5.3]	Download	1073.98	13.91	MHIQTKLIHGGISEDPTTGAVSVPIYQTSTYRQDGVGQPKQYEYSRSGNPTRFALEELIADLEGGVRGFAFSSGLSGIHAVFSLFQAGDHILLGDDVYGGTFRLFDKVLTKNGLEYTIIDTSNLDKIEQSIKPNTKALYLETPSNPLLKITDLEKSATLAHQHGLIVIADNTFATPYFQRPLDLGSDIVVHSGTKYLGGHSDVVAGLVTSNHKDLADQIGFYQNAIGAVLGPQDSWLLQRGIKTLSVRMEEHQKNAFVVADFLFSHPAVEKVYYPGLPDHELHGVAKQQMSGFSGMISFTLKNEESAIPFVESLQLFTLAESLGGVESLVEIPSVMTHASIPKEKREEAGIKDGLIRLSVGIEYGQDLINDLAQAFDRIKN
Consensus [pKd Mean = 5.74]	-	746 (s=175)	14 (s=3)	MHIQTKLIHGGISEDPTTGAVSVPIYQTSTYRQDGVGQPKQYEYSRSGNPTRFALEELIADLEGGVRGFAFSSGLSGIHAVFSLFQAGDHILLGDDVYGGTFRLFDKVLTKNGLEYTIIDTSNLDKIEQSIKPNTKALYLETPSNPLLKITDLEKSATLAHQHGLIVIADNTFATPYFQRPLDLGSDIVVHSGTKYLGGHSDVVAGLVTSNHKDLADQIGFYQNAIGAVLGPQDSWLLQRGIKTLSVRMEEHQKNAFVVADFLFSHPAVEKVYYPGLPDHELHGVAKQQMSGFSGMISFTLKNEESAIPFVESLQLFTLAESLGGVESLVEIPSVMTHASIPKEKREEAGIKDGLIRLSVGIEYGQDLINDLAQAFDRIKN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
SER	72	OG	6	6	6[O],
SER	73	OG	41	6	24[O], 11[C], 6[P],
LEU	75	CD1	64	6	3[N], 6[P], 32[C], 23[O],
LEU	75	CD2	77	6	23[O], 39[C], 9[N], 6[P],
LEU	75	CG	80	6	41[C], 24[O], 6[P], 9[N],
SER	76	OG	6	6	4[O], 2[P],
ILE	78	CG1	62	6	42[C], 12[O], 2[P], 6[N],
ILE	78	CD1	84	6	6[P], 6[N], 24[O], 48[C],
ILE	78	CG2	15	6	9[C], 6[N],
HIS	79	CE1	3	6	2[O], 1[C],
HIS	79	ND1	3	6	2[O], 1[C],
VAL	97	CG1	3	6	3[C],
TYR	98	CD2	120	6	6[P], 12[N], 38[O], 64[C],
TYR	98	CE2	120	6	12[N], 6[P], 64[C], 38[O],
TYR	98	CD1	112	6	64[C], 30[O], 6[P], 12[N],
TYR	98	CG	114	6	32[O], 64[C], 12[N], 6[P],
TYR	98	CZ	120	6	6[P], 12[N], 38[O], 64[C],
TYR	98	CE1	116	6	6[P], 12[N], 34[O], 64[C],
THR	101	OG1	77	6	1[P], 10[N], 18[O], 48[C],
THR	101	CG2	34	6	28[C], 6[N],
TYR	139	CZ	24	6	6[N], 18[C],
TYR	139	CE1	10	6	6[N], 4[C],
TYR	139	CE2	12	6	5[N], 7[C],
GLU	141	OE2	64	6	10[N], 8[O], 46[C],
GLU	141	CD	52	6	39[C], 6[O], 7[N],
GLU	141	OE1	60	6	10[N], 43[C], 7[O],
GLU	141	CG	46	6	34[C], 6[O], 6[N],
ASN	145	CG	61	6	13[O], 40[C], 8[N],
ASN	145	OD1	53	6	6[N], 35[C], 12[O],
ASN	145	ND2	65	6	7[N], 15[O], 43[C],
PRO	146	CD	1	6	1[O],
PRO	146	CG	1	6	1[O],
ASP	170	CG	66	6	12[O], 48[C], 6[N],
ASP	170	OD1	66	6	6[N], 12[O], 48[C],
ASP	170	OD2	71	6	48[C], 12[O], 11[N],
THR	172	CG2	100	6	26[O], 57[C], 11[N], 6[P],
THR	172	OG1	84	6	6[P], 11[N], 19[O], 48[C],
PHE	173	CE1	74	6	49[C], 13[O], 12[N],
PHE	173	CD2	34	6	23[C], 9[O], 2[N],
PHE	173	CZ	65	6	13[O], 40[C], 12[N],
PHE	173	CD1	69	6	10[N], 47[C], 12[O],
PHE	173	CE2	42	6	5[N], 11[O], 26[C],
PHE	173	CG	40	6	22[C], 10[O], 8[N],
VAL	190	CG2	23	6	6[N], 17[C],
SER	192	OG	110	6	11[N], 6[P], 60[C], 33[O],
THR	194	OG1	76	6	24[O], 41[C], 5[N], 6[P],
THR	194	CG2	74	6	26[O], 36[C], 6[N], 6[P],
LYS	195	CE	119	6	12[N], 6[P], 64[C], 37[O],
LYS	195	CD	116	6	6[P], 12[N], 36[O], 62[C],
LYS	195	CG	111	6	12[N], 6[P], 60[C], 33[O],
LYS	195	NZ	120	6	12[N], 6[P], 64[C], 38[O],
VAL	203	CG1	4	6	4[O],
VAL	204	CG1	37	6	6[P], 1[N], 24[O], 6[C],
VAL	204	CG2	30	6	6[P], 24[O],
MET	296	SD	5	6	1[C], 4[O],
MET	296	CE	18	6	1[N], 13[O], 4[C],
GLU	321	CD	29	6	8[O], 16[C], 5[N],
GLU	321	CG	28	6	4[N], 8[O], 16[C],
GLU	321	OE1	29	6	17[C], 8[O], 4[N],
GLU	321	OE2	28	6	8[O], 16[C], 4[N],
SER	322	OG	68	6	5[P], 6[N], 28[C], 29[O],
LEU	323	CG	57	6	5[N], 38[C], 14[O],
LEU	323	CD1	59	6	39[C], 13[O], 7[N],
LEU	323	CD2	71	6	10[N], 14[O], 47[C],
LEU	329	CD1	4	6	1[N], 3[O],
GLU	331	OE1	27	6	8[O], 16[C], 3[N],
GLU	331	CD	22	6	12[C], 8[O], 2[N],
GLU	331	CG	13	6	7[O], 5[C], 1[N],
GLU	331	OE2	28	6	15[C], 10[O], 3[N],
THR	337	CG2	21	6	13[C], 6[O], 2[N],
THR	337	OG1	12	6	2[N], 4[O], 6[C],
HIS	338	CG	1	6	1[O],
HIS	338	ND1	8	6	3[O], 4[C], 1[N],
HIS	338	CE1	13	6	1[N], 4[O], 8[C],
HIS	338	CD2	1	6	1[O],
HIS	338	NE2	7	6	1[N], 3[O], 3[C],
ARG	357	CG	9	6	2[C], 7[O],
ARG	357	CD	19	6	6[C], 11[O], 2[N],
ARG	357	CZ	46	6	5[N], 14[O], 27[C],
ARG	357	NE	28	6	13[O], 10[C], 5[N],
Total = 80


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