Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: P1G_A_5(2AI1) / Model_64(2AI1/A) = [8.5]	Download	640.80	25.96	MTFLNKIHETATFLKEKGIAAPEFGLILGSGLGELAEEIENPVVVDYAEIPNWGRSTVVGHAGKLVYGELAGRKVLALQGRFHFYEGNPLEVVTFPVRVMKVLGCEGVIVTNAAGGIGFGPGTLMAISDHINMTGQNPLMGENLDDFGPRFPDMSRAYTPEYRATAHEVAKKLNIKLDEGVYIGVTGPTYETPAEIRSYKTLGADAVGMSTVPEVIVAAHSGLKVLGISCITNFAAGFQEELNHEEVVEVTERVKGDFKGLLKAILAEL
Complex: P1D_A_5(2AI2) / Model_63(2AI2/A) = [7.7]	Download	727.09	27.85	MTFLNKIHETATFLKEKGIAAPEFGLILGSGLGELAEEIENPVVVDYAEIPNWGRSTVVGHAGKLVYGELAGRKVLALQGRFHFYEGNPLEVVTFPVRVMKVLGCEGVIVTNAAGGIGFGPGTLMAISDHINMTGQNPLMGENLDDFGPRFPDMSRAYTPEYRATAHEVAKKLNIKLDEGVYIGVTGPTYETPAEIRSYKTLGADAVGMSTVPEVIVAAHSGLKVLGISCITNFAAGFQEELNHEEVVEVTERVKGDFKGLLKAILAEL
Complex: HA1_A_4(1V48) / Model_65(1V48/A) = [7.1]	Download	679.05	24.30	MTFLNKIHETATFLKEKGIAAPEFGLILGSGLGELAEEIENPVVVDYAEIPNWGRSTVVGHAGKLVYGELAGRKVLALQGRFHFYEGNPLEVVTFPVRVMKVLGCEGVIVTNAAGGIGFGPGTLMAISDHINMTGQNPLMGENLDDFGPRFPDMSRAYTPEYRATAHEVAKKLNIKLDEGVYIGVTGPTYETPAEIRSYKTLGADAVGMSTVPEVIVAAHSGLKVLGISCITNFAAGFQEELNHEEVVEVTERVKGDFKGLLKAILAEL
Complex: P2G_A_5(2AI3) / Model_62(2AI3/A) = [7.0]	Download	763.67	21.93	MTFLNKIHETATFLKEKGIAAPEFGLILGSGLGELAEEIENPVVVDYAEIPNWGRSTVVGHAGKLVYGELAGRKVLALQGRFHFYEGNPLEVVTFPVRVMKVLGCEGVIVTNAAGGIGFGPGTLMAISDHINMTGQNPLMGENLDDFGPRFPDMSRAYTPEYRATAHEVAKKLNIKLDEGVYIGVTGPTYETPAEIRSYKTLGADAVGMSTVPEVIVAAHSGLKVLGISCITNFAAGFQEELNHEEVVEVTERVKGDFKGLLKAILAEL
Complex: IMG_A_4(1B8N) / Model_61(1B8N/A) = [6.3]	Download	580.67	23.48	MTFLNKIHETATFLKEKGIAAPEFGLILGSGLGELAEEIENPVVVDYAEIPNWGRSTVVGHAGKLVYGELAGRKVLALQGRFHFYEGNPLEVVTFPVRVMKVLGCEGVIVTNAAGGIGFGPGTLMAISDHINMTGQNPLMGENLDDFGPRFPDMSRAYTPEYRATAHEVAKKLNIKLDEGVYIGVTGPTYETPAEIRSYKTLGADAVGMSTVPEVIVAAHSGLKVLGISCITNFAAGFQEELNHEEVVEVTERVKGDFKGLLKAILAEL
Consensus [pKd Mean = 7.32]	-	678 (s=64)	24 (s=2)	MTFLNKIHETATFLKEKGIAAPEFGLILGSGLGELAEEIENPVVVDYAEIPNWGRSTVVGHAGKLVYGELAGRKVLALQGRFHFYEGNPLEVVTFPVRVMKVLGCEGVIVTNAAGGIGFGPGTLMAISDHINMTGQNPLMGENLDDFGPRFPDMSRAYTPEYRATAHEVAKKLNIKLDEGVYIGVTGPTYETPAEIRSYKTLGADAVGMSTVPEVIVAAHSGLKVLGISCITNFAAGFQEELNHEEVVEVTERVKGDFKGLLKAILAEL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	27	CG2	4	22	4[O],
SER	30	OG	229	22	64[O], 4[P], 130[C], 29[N], 2[F],
LEU	32	CD1	14	22	10[O], 3[P], 1[C],
LEU	32	CG	6	22	2[P], 4[O],
LEU	32	CD2	3	22	3[O],
VAL	58	CG2	19	22	14[C], 5[O],
VAL	58	CG1	36	22	21[C], 3[N], 12[O],
HIS	61	NE2	38	22	12[O], 23[C], 3[N],
HIS	61	ND1	16	22	7[O], 1[N], 8[C],
HIS	61	CD2	15	22	1[N], 9[C], 5[O],
HIS	61	CG	7	22	2[C], 5[O],
HIS	61	CE1	37	22	13[O], 21[C], 3[N],
ARG	81	CD	55	22	4[P], 37[O], 2[F], 12[C],
ARG	81	CZ	43	22	4[P], 30[O], 2[F], 7[C],
ARG	81	CG	43	22	4[P], 30[O], 2[F], 7[C],
ARG	81	NE	44	22	31[O], 4[P], 7[C], 2[F],
HIS	83	ND1	105	22	4[P], 39[O], 5[N], 2[F], 55[C],
HIS	83	CG	116	22	63[C], 5[N], 2[F], 42[O], 4[P],
HIS	83	CE1	142	22	47[O], 4[P], 83[C], 2[F], 6[N],
HIS	83	CD2	151	22	47[O], 4[P], 90[C], 2[F], 8[N],
HIS	83	NE2	163	22	94[C], 2[F], 8[N], 55[O], 4[P],
TYR	85	CE1	152	22	1[P], 41[O], 22[N], 3[F], 85[C],
TYR	85	CZ	171	22	92[C], 2[F], 13[N], 60[O], 4[P],
TYR	85	CE2	181	22	99[C], 2[F], 23[N], 53[O], 4[P],
TYR	85	CD1	106	22	29[O], 9[N], 3[F], 65[C],
TYR	85	CD2	134	22	35[O], 4[P], 75[C], 18[N], 2[F],
TYR	85	CG	82	22	23[O], 2[F], 1[N], 56[C],
GLU	86	OE1	6	22	5[O], 1[C],
GLU	86	CD	6	22	6[O],
GLU	86	CG	5	22	5[O],
GLU	86	OE2	13	22	2[F], 1[C], 10[O],
THR	111	OG1	13	22	10[O], 3[P],
ASN	112	OD1	138	22	1[F], 26[N], 75[C], 4[P], 32[O],
ASN	112	CG	110	22	34[O], 4[P], 54[C], 16[N], 2[F],
ASN	112	ND2	68	22	24[O], 4[P], 28[C], 11[N], 1[F],
ILE	117	CD1	47	22	11[O], 11[C], 25[N],
ILE	117	CG1	57	22	1[S], 20[N], 17[C], 19[O],
TYR	182	CZ	163	22	24[O], 4[P], 88[C], 2[F], 45[N],
TYR	182	CE2	43	22	16[O], 1[P], 15[C], 1[F], 10[N],
TYR	182	CD1	18	22	5[N], 3[C], 10[O],
TYR	182	CE1	157	22	39[N], 2[F], 94[C], 3[P], 19[O],
TYR	182	CD2	7	22	2[C], 1[N], 4[O],
ILE	183	CG2	3	22	2[N], 1[C],
VAL	185	CG2	128	22	1[F], 55[N], 65[C], 7[O],
VAL	185	CG1	85	22	42[N], 1[F], 39[C], 3[O],
THR	189	OG1	2	22	2[N],
TYR	190	CE2	321	22	59[O], 176[C], 85[N], 1[F],
TYR	190	CG	312	22	178[C], 1[F], 91[N], 1[S], 41[O],
TYR	190	CD2	312	22	177[C], 1[F], 87[N], 1[S], 46[O],
TYR	190	CD1	280	22	37[O], 85[N], 1[S], 1[F], 156[C],
TYR	190	CE1	299	22	42[O], 171[C], 1[F], 85[N],
TYR	190	CZ	315	22	54[O], 175[C], 85[N], 1[F],
GLU	191	OE1	253	22	135[C], 92[N], 1[S], 1[F], 24[O],
GLU	191	OE2	262	22	24[O], 144[C], 1[S], 92[N], 1[F],
GLU	191	CD	230	22	1[S], 93[N], 1[F], 115[C], 20[O],
GLU	191	CG	169	22	88[C], 59[N], 1[S], 1[F], 20[O],
GLU	195	OE1	2	22	2[N],
ILE	196	CG2	9	22	2[N], 7[O],
ILE	196	CG1	66	22	19[O], 1[S], 24[N], 22[C],
ILE	196	CD1	80	22	1[S], 27[N], 33[C], 19[O],
TYR	199	CE2	70	22	5[O], 27[C], 38[N],
TYR	199	CZ	30	22	20[N], 10[C],
TYR	199	CE1	3	22	3[N],
TYR	199	CG	7	22	7[N],
TYR	199	CD2	62	22	6[O], 24[C], 32[N],
VAL	207	CG2	263	22	28[O], 140[C], 1[F], 1[S], 93[N],
VAL	207	CG1	255	22	22[O], 138[C], 1[S], 93[N], 1[F],
MET	209	CE	386	22	71[O], 212[C], 3[F], 1[S], 99[N],
MET	209	SD	387	22	4[P], 71[O], 98[N], 3[F], 211[C],
MET	209	CG	386	22	210[C], 3[F], 95[N], 74[O], 4[P],
SER	210	OG	155	22	46[O], 4[P], 80[C], 2[F], 23[N],
THR	211	CG2	4	22	4[O],
THR	211	OG1	34	22	7[C], 1[F], 22[O], 4[P],
GLU	214	OE2	11	22	8[O], 3[P],
GLU	214	CD	5	22	5[O],
GLU	214	OE1	7	22	7[O],
SER	229	OG	10	22	5[O], 3[N], 2[C],
ILE	231	CD1	5	22	1[C], 4[N],
ILE	231	CG2	29	22	1[O], 1[S], 19[N], 8[C],
THR	232	CG2	194	22	120[C], 43[N], 31[O],
THR	232	OG1	346	22	56[O], 1[S], 88[N], 201[C],
ASN	233	OD1	307	22	171[C], 91[N], 1[S], 44[O],
ASN	233	ND2	266	22	140[C], 88[N], 1[S], 37[O],
ASN	233	CG	270	22	42[O], 1[S], 87[N], 140[C],
GLN	239	OE1	1	22	1[O],
GLN	239	CD	1	22	1[O],
GLN	239	NE2	1	22	1[O],
LEU	242	CD1	99	22	53[C], 34[N], 12[O],
LEU	242	CD2	85	22	28[N], 44[C], 13[O],
LEU	242	CG	87	22	11[O], 45[C], 31[N],
ASN	243	OD1	6	22	1[C], 5[O],
ASN	243	CG	5	22	4[O], 1[C],
ASN	243	ND2	2	22	2[O],
HIS	244	NE2	115	22	7[N], 69[C], 39[O],
HIS	244	CD2	89	22	3[N], 50[C], 36[O],
HIS	244	CE1	184	22	23[N], 111[C], 2[P], 48[O],
HIS	244	ND1	216	22	48[O], 36[N], 132[C],
HIS	244	CG	148	22	39[O], 90[C], 19[N],
GLU	245	OE2	3	22	1[C], 2[O],
GLU	245	CD	6	22	3[O], 3[C],
GLU	245	CG	1	22	1[O],
GLU	245	OE1	7	22	4[O], 3[C],
GLU	246	OE2	69	22	23[N], 32[C], 14[O],
GLU	246	CG	39	22	9[O], 11[N], 19[C],
GLU	246	CD	64	22	14[O], 30[C], 20[N],
GLU	246	OE1	88	22	21[O], 1[S], 25[N], 41[C],
VAL	247	CG1	235	22	55[O], 2[P], 131[C], 47[N],
VAL	247	CG2	251	22	147[C], 57[N], 47[O],
VAL	248	CG1	7	22	2[N], 4[C], 1[O],
VAL	248	CG2	43	22	14[O], 25[C], 4[N],
GLU	249	OE1	1	22	1[C],
GLU	249	CG	5	22	3[C], 2[O],
VAL	250	CG1	23	22	12[C], 5[N], 6[O],
VAL	250	CG2	32	22	2[N], 20[C], 10[O],
THR	251	OG1	2	22	1[O], 1[C],
THR	251	CG2	27	22	10[O], 3[N], 14[C],
Total = 116


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