Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: GLU_A_3(2JFO) / Model_2(2JFO/A) = [4.7]	Download	5654.63	33.49	MTAIQPLFTELEPMPKALADAPIGIFDSGIGGMSVAAEIAKYLPNERIVYYADTAYVPYGPRSDEEIRELTARAVDWLYRQGCKIAVVACNTASAFSLDHLREHYGEHFPIVGLVPALKPAVLQTRSKVVAVLATPATFRGQLIKDVVEKFAVPAGVKVMTLTSLELVPCVEAGQQMSPVCLNALREVLQPAVEQGADYLVLGCTHYPFLNEAIHHLFDNQFTLVDSGLAVARQTARILIKNELLCDQIRQNVARIECYVSGNNADALQPVLQNMIPQELTWTLHNLS
Complex: DGL_A_3(5IJW) / Model_17(5IJW/A) = [4.4]	Download	301.48	16.32	MTAIQPLFTELEPMPKALADAPIGIFDSGIGGMSVAAEIAKYLPNERIVYYADTAYVPYGPRSDEEIRELTARAVDWLYRQGCKIAVVACNTASAFSLDHLREHYGEHFPIVGLVPALKPAVLQTRSKVVAVLATPATFRGQLIKDVVEKFAVPAGVKVMTLTSLELVPCVEAGQQMSPVCLNALREVLQPAVEQGADYLVLGCTHYPFLNEAIHHLFDNQFTLVDSGLAVARQTARILIKNELLCDQIRQNVARIECYVSGNNADALQPVLQNMIPQELTWTLHNLS
Complex: TLA_A_2(2JFW) / Model_7(2JFW/A) = [3.3]	Download	593.96	13.68	MTAIQPLFTELEPMPKALADAPIGIFDSGIGGMSVAAEIAKYLPNERIVYYADTAYVPYGPRSDEEIRELTARAVDWLYRQGCKIAVVACNTASAFSLDHLREHYGEHFPIVGLVPALKPAVLQTRSKVVAVLATPATFRGQLIKDVVEKFAVPAGVKVMTLTSLELVPCVEAGQQMSPVCLNALREVLQPAVEQGADYLVLGCTHYPFLNEAIHHLFDNQFTLVDSGLAVARQTARILIKNELLCDQIRQNVARIECYVSGNNADALQPVLQNMIPQELTWTLHNLS
Consensus [pKd Mean = 4.13]	-	2183 (s=2457)	21 (s=8)	MTAIQPLFTELEPMPKALADAPIGIFDSGIGGMSVAAEIAKYLPNERIVYYADTAYVPYGPRSDEEIRELTARAVDWLYRQGCKIAVVACNTASAFSLDHLREHYGEHFPIVGLVPALKPAVLQTRSKVVAVLATPATFRGQLIKDVVEKFAVPAGVKVMTLTSLELVPCVEAGQQMSPVCLNALREVLQPAVEQGADYLVLGCTHYPFLNEAIHHLFDNQFTLVDSGLAVARQTARILIKNELLCDQIRQNVARIECYVSGNNADALQPVLQNMIPQELTWTLHNLS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	27	CG	9	3	4[C], 2[N], 3[O],
ASP	27	CB	2	3	2[N],
ASP	27	CA	2	3	2[N],
ASP	27	OD2	13	3	7[C], 2[N], 4[O],
ASP	27	OD1	13	3	4[O], 2[N], 7[C],
ASP	27	C	2	3	2[N],
SER	28	CA	11	3	6[C], 2[N], 3[O],
SER	28	C	5	3	2[N], 2[O], 1[C],
SER	28	N	9	3	4[C], 2[N], 3[O],
SER	28	OG	27	3	11[O], 2[N], 14[C],
SER	28	CB	18	3	7[O], 2[N], 9[C],
SER	28	O	2	3	2[O],
GLY	29	CA	1	3	1[O],
GLY	29	N	6	3	2[N], 4[O],
GLY	31	O	1	3	1[N],
GLY	31	N	3	3	2[N], 1[O],
GLY	31	C	2	3	2[N],
GLY	31	CA	4	3	1[C], 2[N], 1[O],
GLY	32	CA	1	3	1[N],
GLY	32	N	2	3	2[N],
VAL	57	CA	4	3	3[O], 1[C],
VAL	57	CG1	6	3	3[C], 3[O],
VAL	57	CB	7	3	5[O], 2[C],
VAL	57	C	3	3	3[O],
VAL	57	CG2	7	3	4[O], 3[C],
PRO	58	N	7	3	5[O], 2[C],
PRO	58	CB	13	3	7[O], 6[C],
PRO	58	CD	4	3	1[C], 3[O],
PRO	58	O	6	3	4[O], 2[C],
PRO	58	CG	8	3	3[C], 5[O],
PRO	58	CA	11	3	6[O], 5[C],
PRO	58	C	9	3	5[O], 4[C],
TYR	59	CA	10	3	5[O], 5[C],
TYR	59	CB	11	3	6[C], 5[O],
TYR	59	CE1	2	3	2[O],
TYR	59	CE2	2	3	2[O],
TYR	59	O	6	3	2[C], 4[O],
TYR	59	C	9	3	4[C], 5[O],
TYR	59	CD2	6	3	3[C], 3[O],
TYR	59	CD1	4	3	3[O], 1[C],
TYR	59	CZ	1	3	1[O],
TYR	59	CG	8	3	4[C], 4[O],
TYR	59	N	13	3	7[C], 6[O],
GLY	60	N	14	3	6[O], 8[C],
GLY	60	O	2	3	2[O],
GLY	60	CA	12	3	6[C], 6[O],
GLY	60	C	4	3	2[O], 2[C],
PRO	61	CG	1	3	1[O],
PRO	61	N	2	3	2[O],
PRO	61	CD	6	3	2[C], 4[O],
ALA	89	O	7	3	2[O], 2[N], 3[C],
ALA	89	C	5	3	2[O], 2[N], 1[C],
CYS	90	C	14	3	6[C], 2[N], 6[O],
CYS	90	CB	18	3	8[O], 2[N], 8[C],
CYS	90	CA	15	3	7[O], 2[N], 6[C],
CYS	90	O	7	3	5[O], 2[C],
CYS	90	SG	24	3	10[O], 2[N], 12[C],
CYS	90	N	9	3	4[O], 2[N], 3[C],
ASN	91	N	17	3	8[O], 2[N], 7[C],
ASN	91	CB	13	3	7[O], 6[C],
ASN	91	OD1	13	3	6[O], 2[N], 5[C],
ASN	91	ND2	8	3	5[O], 3[C],
ASN	91	CA	14	3	6[C], 7[O], 1[N],
ASN	91	O	7	3	5[O], 2[C],
ASN	91	C	12	3	5[C], 7[O],
ASN	91	CG	9	3	6[O], 3[C],
THR	92	OG1	28	3	14[C], 2[N], 12[O],
THR	92	CA	14	3	7[O], 7[C],
THR	92	N	17	3	8[C], 2[N], 7[O],
THR	92	CB	23	3	1[N], 11[O], 11[C],
THR	92	O	1	3	1[O],
THR	92	C	5	3	2[C], 3[O],
THR	92	CG2	15	3	8[O], 7[C],
ALA	93	N	5	3	2[C], 3[O],
LEU	114	CD1	2	3	2[O],
ALA	134	CB	2	3	2[O],
THR	135	OG1	20	3	12[C], 8[O],
THR	135	CA	4	3	4[O],
THR	135	CB	20	3	13[C], 7[O],
THR	135	N	3	3	3[O],
THR	135	CG2	28	3	14[O], 14[C],
PRO	136	CD	1	3	1[O],
THR	138	CB	4	3	1[C], 3[O],
THR	138	CG2	2	3	2[O],
THR	138	OG1	11	3	7[O], 4[C],
VAL	168	CG2	18	3	11[C], 1[N], 6[O],
VAL	168	CA	1	3	1[C],
VAL	168	CB	12	3	5[O], 7[C],
VAL	168	CG1	13	3	8[C], 5[O],
GLU	172	OE2	5	3	2[C], 3[O],
GLU	172	CD	1	3	1[O],
GLY	203	O	9	3	6[O], 3[C],
GLY	203	C	7	3	2[C], 5[O],
CYS	204	CA	13	3	6[C], 1[N], 6[O],
CYS	204	C	12	3	5[C], 5[O], 2[N],
CYS	204	O	4	3	2[O], 2[C],
CYS	204	SG	26	3	10[O], 2[N], 14[C],
CYS	204	N	7	3	5[O], 2[C],
CYS	204	CB	15	3	9[C], 1[N], 5[O],
THR	205	OG1	19	3	7[O], 2[N], 10[C],
THR	205	CA	10	3	3[O], 2[N], 5[C],
THR	205	CG2	11	3	4[O], 2[N], 5[C],
THR	205	N	15	3	6[O], 2[N], 7[C],
THR	205	O	2	3	1[O], 1[N],
THR	205	C	8	3	2[O], 2[N], 4[C],
THR	205	CB	12	3	4[O], 2[N], 6[C],
HIS	206	CD2	6	3	4[C], 1[N], 1[O],
HIS	206	CG	12	3	3[O], 1[N], 8[C],
HIS	206	CE1	24	3	13[C], 2[N], 9[O],
HIS	206	CA	3	3	1[O], 1[N], 1[C],
HIS	206	ND1	25	3	14[C], 2[N], 9[O],
HIS	206	NE2	15	3	4[O], 2[N], 9[C],
HIS	206	CB	5	3	1[O], 1[N], 3[C],
HIS	206	N	9	3	5[C], 2[N], 2[O],
Total = 114


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