Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: 6L0_A_4(5JJ5) / Model_4(5JJ5/A) = [9.6]	Download	1437.34	33.15	MKNKFFLIAILAMCIVFSACSSNSVKNEENTSKEHAPDKIVLDHAFGQTILDKKPERVATIAWGNHDVALALGIVPVGFSKANYGVSADKGVLPWTEEKIKELNGKANLFDDLDGLNFEAISNSKPDVILAGYSGITKEDYDTLSKIAPVAAYKSKPWQTLWRDMIKIDSKALGMEKEGDELIKNTEARISKELEKHPEIKGKIKGKKVLFTMINAADTSKFWIYTSKDPRANYLTDLGLVFPESLKEFESEDSFAKEISAEEANKINDADVIITYGDDKTLEALQKDPLLGKINAIKNGAVAVIPDNTPLAASCTPTPLSINYTIEEYLNLLGNACKNAK
Complex: FCE_B_19(4HMQ) / Model_21(4HMQ/B) = [7.4]	Download	1434.35	28.39	MKNKFFLIAILAMCIVFSACSSNSVKNEENTSKEHAPDKIVLDHAFGQTILDKKPERVATIAWGNHDVALALGIVPVGFSKANYGVSADKGVLPWTEEKIKELNGKANLFDDLDGLNFEAISNSKPDVILAGYSGITKEDYDTLSKIAPVAAYKSKPWQTLWRDMIKIDSKALGMEKEGDELIKNTEARISKELEKHPEIKGKIKGKKVLFTMINAADTSKFWIYTSKDPRANYLTDLGLVFPESLKEFESEDSFAKEISAEEANKINDADVIITYGDDKTLEALQKDPLLGKINAIKNGAVAVIPDNTPLAASCTPTPLSINYTIEEYLNLLGNACKNAK
Consensus [pKd Mean = 8.50]	-	1435 (s=1)	30 (s=2)	MKNKFFLIAILAMCIVFSACSSNSVKNEENTSKEHAPDKIVLDHAFGQTILDKKPERVATIAWGNHDVALALGIVPVGFSKANYGVSADKGVLPWTEEKIKELNGKANLFDDLDGLNFEAISNSKPDVILAGYSGITKEDYDTLSKIAPVAAYKSKPWQTLWRDMIKIDSKALGMEKEGDELIKNTEARISKELEKHPEIKGKIKGKKVLFTMINAADTSKFWIYTSKDPRANYLTDLGLVFPESLKEFESEDSFAKEISAEEANKINDADVIITYGDDKTLEALQKDPLLGKINAIKNGAVAVIPDNTPLAASCTPTPLSINYTIEEYLNLLGNACKNAK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TRP	63	CZ3	40	2	9[O], 7[N], 23[C],
TRP	63	NE1	34	2	5[O], 6[N], 22[C],
TRP	63	CD2	34	2	5[N], 21[C], 7[O],
TRP	63	CE2	38	2	7[N], 23[C], 7[O],
TRP	63	CD1	21	2	4[O], 2[N], 15[C],
TRP	63	CE3	34	2	4[N], 20[C], 9[O],
TRP	63	CG	23	2	5[O], 2[N], 16[C],
TRP	63	CZ2	47	2	26[C], 9[N], 11[O],
ASN	83	CG	28	2	18[C], 6[N], 4[O],
ASN	83	ND2	39	2	7[O], 25[C], 7[N],
ASN	83	OD1	29	2	6[N], 19[C], 4[O],
TYR	84	CE1	25	2	3[N], 16[C], 6[O],
TYR	84	CZ	23	2	6[O], 3[N], 14[C],
TYR	84	CE2	25	2	4[O], 4[N], 16[C],
TYR	84	CD2	27	2	6[O], 4[N], 16[C],
TYR	84	CD1	31	2	4[N], 18[C], 9[O],
TYR	84	CG	31	2	8[O], 4[N], 18[C],
LEU	116	CD2	3	2	1[N], 2[C],
LEU	116	CD1	1	2	1[C],
LEU	116	CG	3	2	1[N], 2[C],
TYR	133	CG	7	2	1[N], 6[C],
TYR	133	CE2	14	2	2[O], 9[C], 3[N],
TYR	133	CE1	13	2	2[O], 3[N], 8[C],
TYR	133	CD2	7	2	1[N], 6[C],
TYR	133	CD1	7	2	7[C],
TYR	133	CZ	16	2	11[C], 3[N], 2[O],
SER	134	OG	1	2	1[O],
ILE	136	CG2	3	2	2[C], 1[O],
THR	137	CG2	7	2	1[N], 4[C], 2[O],
ASP	140	OD2	6	2	3[C], 2[N], 1[O],
ASP	140	CG	3	2	1[N], 2[C],
ASP	140	OD1	1	2	1[C],
PRO	157	CG	7	2	3[O], 2[C], 2[N],
PRO	157	CD	1	2	1[O],
TRP	158	CG	45	2	12[O], 23[C], 9[N],
TRP	158	CZ2	51	2	13[O], 10[N], 27[C],
TRP	158	CZ3	42	2	24[C], 7[N], 10[O],
TRP	158	CE3	44	2	13[O], 24[C], 6[N],
TRP	158	CD2	50	2	26[C], 9[N], 14[O],
TRP	158	NE1	53	2	28[C], 11[N], 13[O],
TRP	158	CD1	49	2	10[N], 26[C], 12[O],
TRP	158	CE2	52	2	28[C], 10[N], 13[O],
PHE	211	CD1	2	2	1[O], 1[C],
PHE	211	CE1	7	2	3[O], 3[C], 1[N],
PHE	211	CZ	3	2	1[O], 2[C],
MET	213	SD	47	2	13[O], 7[N], 26[C],
MET	213	CG	33	2	7[O], 5[N], 20[C],
MET	213	CE	52	2	29[C], 9[N], 13[O],
TRP	223	NE1	25	2	15[C], 4[N], 5[O],
TRP	223	CG	22	2	5[O], 2[N], 14[C],
TRP	223	CE3	21	2	4[N], 13[C], 3[O],
TRP	223	CZ3	21	2	4[N], 14[C], 3[O],
TRP	223	CD2	25	2	14[C], 4[N], 6[O],
TRP	223	CE2	26	2	4[N], 15[C], 6[O],
TRP	223	CD1	22	2	5[O], 14[C], 2[N],
TRP	223	CZ2	29	2	6[O], 4[N], 18[C],
TYR	225	CE2	31	2	15[C], 5[N], 10[O],
TYR	225	CD1	33	2	6[N], 15[C], 11[O],
TYR	225	CZ	44	2	25[C], 6[N], 12[O],
TYR	225	CG	17	2	3[N], 7[C], 6[O],
TYR	225	CE1	46	2	28[C], 6[N], 11[O],
TYR	225	CD2	18	2	6[O], 3[N], 8[C],
ASP	229	OD2	19	2	7[O], 3[N], 9[C],
ASP	229	OD1	20	2	7[O], 9[C], 3[N],
ASP	229	CG	16	2	5[O], 8[C], 2[N],
PRO	230	CD	9	2	2[O], 6[C], 1[N],
PRO	230	CG	6	2	1[N], 5[C],
ARG	231	NE	38	2	11[O], 20[C], 6[N],
ARG	231	CG	7	2	5[O], 1[C], 1[N],
ARG	231	CZ	47	2	28[C], 7[N], 11[O],
ARG	231	CD	25	2	7[O], 4[N], 13[C],
SER	254	OG	7	2	2[O], 1[N], 4[C],
PHE	255	CD1	49	2	13[O], 28[C], 7[N],
PHE	255	CE2	53	2	9[N], 29[C], 14[O],
PHE	255	CG	40	2	23[C], 7[N], 9[O],
PHE	255	CE1	57	2	32[C], 10[N], 14[O],
PHE	255	CD2	42	2	7[N], 25[C], 9[O],
PHE	255	CZ	63	2	11[N], 35[C], 16[O],
GLU	258	OE1	7	2	7[C],
GLU	258	CG	3	2	3[C],
GLU	258	OE2	1	2	1[C],
GLU	258	CD	6	2	6[C],
TYR	276	CD2	26	2	4[N], 14[C], 7[O],
TYR	276	CE2	32	2	10[O], 16[C], 5[N],
TYR	276	CD1	13	2	2[O], 2[N], 9[C],
TYR	276	CG	16	2	8[C], 3[N], 5[O],
TYR	276	CZ	26	2	4[N], 12[C], 9[O],
TYR	276	CE1	17	2	5[O], 2[N], 10[C],
ASP	307	CG	11	2	8[C], 2[N], 1[O],
ASP	307	OD2	10	2	1[O], 2[N], 7[C],
ASP	307	OD1	16	2	2[O], 3[N], 11[C],
ASN	308	OD1	5	2	5[C],
ASN	308	CG	4	2	4[C],
ASN	308	ND2	2	2	2[C],
THR	316	CG2	25	2	6[O], 14[C], 4[N],
THR	316	OG1	22	2	5[O], 2[N], 15[C],
Total = 96


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