Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: 3QF_D_14(4RHX) / Model_60(4RHX/D) = [8.4]	Download	1227.95	14.66	MLEKDIERILISQEEIQVRCKELGKELTEIYQNTNPLVVGVLKGAVPFMADIVRSIDTYLELDFMDVSSYGNATVSSGEVKIVKDLDTNVEGRDLLIVEDIIDSGRTLAYLVDLFKYRKAKSVKIVTLLDKPEGRVVNIEADYVGFNVPNEFVVGYGLDYAEAYRNLPYIGVLKPSVYQSN
Complex: 3QG_A_7(4RHY) / Model_59(4RHY/A) = [8.0]	Download	1405.63	17.96	MLEKDIERILISQEEIQVRCKELGKELTEIYQNTNPLVVGVLKGAVPFMADIVRSIDTYLELDFMDVSSYGNATVSSGEVKIVKDLDTNVEGRDLLIVEDIIDSGRTLAYLVDLFKYRKAKSVKIVTLLDKPEGRVVNIEADYVGFNVPNEFVVGYGLDYAEAYRNLPYIGVLKPSVYQSN
Complex: PRP_B_10(1I0I) / Model_92(1I0I/B) = [6.9]	Download	686.45	11.63	MLEKDIERILISQEEIQVRCKELGKELTEIYQNTNPLVVGVLKGAVPFMADIVRSIDTYLELDFMDVSSYGNATVSSGEVKIVKDLDTNVEGRDLLIVEDIIDSGRTLAYLVDLFKYRKAKSVKIVTLLDKPEGRVVNIEADYVGFNVPNEFVVGYGLDYAEAYRNLPYIGVLKPSVYQSN
Complex: 6QD_B_6(5K51) / Model_104(5K51/B) = [6.4]	Download	668.43	16.50	MLEKDIERILISQEEIQVRCKELGKELTEIYQNTNPLVVGVLKGAVPFMADIVRSIDTYLELDFMDVSSYGNATVSSGEVKIVKDLDTNVEGRDLLIVEDIIDSGRTLAYLVDLFKYRKAKSVKIVTLLDKPEGRVVNIEADYVGFNVPNEFVVGYGLDYAEAYRNLPYIGVLKPSVYQSN
Complex: 45T_C_12(4RHU) / Model_67(4RHU/C) = [6.1]	Download	1265.15	13.70	MLEKDIERILISQEEIQVRCKELGKELTEIYQNTNPLVVGVLKGAVPFMADIVRSIDTYLELDFMDVSSYGNATVSSGEVKIVKDLDTNVEGRDLLIVEDIIDSGRTLAYLVDLFKYRKAKSVKIVTLLDKPEGRVVNIEADYVGFNVPNEFVVGYGLDYAEAYRNLPYIGVLKPSVYQSN
Consensus [pKd Mean = 7.16]	-	1050 (s=310)	14 (s=2)	MLEKDIERILISQEEIQVRCKELGKELTEIYQNTNPLVVGVLKGAVPFMADIVRSIDTYLELDFMDVSSYGNATVSSGEVKIVKDLDTNVEGRDLLIVEDIIDSGRTLAYLVDLFKYRKAKSVKIVTLLDKPEGRVVNIEADYVGFNVPNEFVVGYGLDYAEAYRNLPYIGVLKPSVYQSN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	10	CD1	5	15	5[O],
LEU	10	CD2	3	15	3[O],
VAL	41	CG1	88	15	35[O], 40[C], 5[N], 8[P],
VAL	41	CG2	18	15	12[O], 5[C], 1[P],
LEU	42	CD1	10	15	1[P], 5[C], 4[O],
LEU	42	CG	19	15	11[O], 2[P], 1[N], 5[C],
LEU	42	CD2	18	15	8[O], 2[N], 1[P], 7[C],
LYS	43	CD	36	15	7[P], 4[C], 25[O],
LYS	43	NZ	30	15	5[P], 5[C], 20[O],
LYS	43	CE	32	15	22[O], 4[C], 6[P],
LYS	43	CG	49	15	9[P], 9[C], 31[O],
VAL	46	CG2	5	15	5[O],
ASP	66	CG	19	15	4[C], 2[P], 1[N], 12[O],
ASP	66	OD2	15	15	2[P], 3[C], 10[O],
ASP	66	OD1	42	15	24[O], 1[N], 7[P], 10[C],
VAL	67	CG1	14	15	4[C], 2[P], 8[O],
VAL	67	CG2	50	15	19[O], 24[C], 5[P], 2[N],
SER	68	OG	24	15	12[O], 7[C], 1[N], 4[P],
SER	69	OG	73	15	5[N], 7[P], 35[C], 26[O],
TYR	70	CD1	21	15	5[C], 3[P], 13[O],
TYR	70	CZ	18	15	11[O], 5[C], 2[P],
TYR	70	CE2	19	15	2[P], 5[C], 12[O],
TYR	70	CE1	18	15	11[O], 5[C], 2[P],
TYR	70	CD2	20	15	5[C], 2[P], 13[O],
TYR	70	CG	22	15	3[P], 5[C], 14[O],
ASN	72	CG	6	15	2[N], 4[C],
ASN	72	OD1	9	15	2[N], 6[C], 1[O],
ASN	72	ND2	3	15	2[C], 1[N],
THR	74	CG2	1	15	1[O],
VAL	75	CG1	15	15	2[N], 2[P], 7[C], 4[O],
VAL	75	CG2	9	15	1[P], 1[N], 5[C], 2[O],
SER	76	OG	9	15	6[O], 2[C], 1[P],
SER	77	OG	1	15	1[O],
VAL	80	CG2	15	15	13[O], 1[P], 1[C],
VAL	80	CG1	12	15	1[N], 1[P], 4[C], 6[O],
GLU	99	CD	168	15	60[O], 18[P], 10[N], 80[C],
GLU	99	OE1	191	15	70[O], 91[C], 18[P], 12[N],
GLU	99	CG	120	15	5[N], 12[P], 56[C], 47[O],
GLU	99	OE2	160	15	17[P], 9[N], 78[C], 56[O],
ASP	100	OD2	282	15	53[O], 157[C], 10[P], 62[N],
ASP	100	CG	237	15	49[O], 132[C], 8[P], 48[N],
ASP	100	OD1	242	15	16[P], 39[N], 130[C], 57[O],
ILE	101	CD1	274	15	10[P], 66[N], 146[C], 52[O],
ILE	101	CG2	326	15	81[O], 159[C], 17[P], 69[N],
ILE	101	CG1	287	15	61[O], 12[P], 67[N], 147[C],
ILE	102	CG1	86	15	27[C], 2[N], 14[P], 43[O],
ILE	102	CD1	52	15	27[O], 12[P], 1[N], 12[C],
ILE	102	CG2	81	15	14[P], 1[N], 25[C], 41[O],
ASP	103	OD2	275	15	138[C], 14[P], 60[N], 63[O],
ASP	103	CG	260	15	53[N], 14[P], 129[C], 64[O],
ASP	103	OD1	227	15	60[O], 42[N], 14[P], 111[C],
SER	104	OG	142	15	48[O], 66[C], 14[P], 14[N],
ARG	106	CD	57	15	14[P], 6[C], 37[O],
ARG	106	CZ	24	15	20[O], 1[C], 3[P],
ARG	106	CG	67	15	13[C], 14[P], 40[O],
ARG	106	NE	42	15	30[O], 1[C], 11[P],
THR	107	CG2	163	15	61[O], 76[C], 9[N], 17[P],
THR	107	OG1	186	15	91[C], 18[P], 11[N], 66[O],
LEU	108	CD1	44	15	26[O], 12[C], 6[P],
LEU	108	CD2	46	15	28[O], 9[C], 9[P],
LEU	108	CG	53	15	12[C], 10[P], 31[O],
TYR	110	CE1	3	15	3[O],
TYR	110	CD1	6	15	6[O],
LEU	111	CG	7	15	2[C], 1[P], 4[O],
LEU	111	CD2	2	15	1[O], 1[C],
LEU	111	CD1	14	15	9[O], 2[P], 3[C],
THR	127	OG1	9	15	3[C], 6[O],
THR	127	CG2	4	15	2[C], 2[O],
LEU	129	CG	26	15	11[O], 11[C], 4[N],
LEU	129	CD2	10	15	1[O], 5[C], 4[N],
LEU	129	CD1	82	15	14[O], 41[C], 27[N],
ASP	130	OD1	8	15	8[O],
ASP	130	OD2	2	15	2[O],
LYS	131	CD	162	15	28[O], 83[C], 49[N], 2[P],
LYS	131	NZ	185	15	23[O], 102[C], 60[N],
LYS	131	CE	174	15	58[N], 96[C], 20[O],
LYS	131	CG	109	15	57[C], 34[N], 18[O],
GLU	133	CG	3	15	3[O],
GLU	133	CD	5	15	3[O], 1[C], 1[N],
GLU	133	OE1	15	15	3[C], 3[P], 2[N], 7[O],
GLU	133	OE2	2	15	2[O],
ARG	135	CG	8	15	8[O],
ARG	135	CZ	18	15	4[P], 14[O],
ARG	135	NE	22	15	6[P], 16[O],
ARG	135	CD	25	15	18[O], 7[P],
VAL	136	CG1	16	15	3[P], 13[O],
VAL	136	CG2	30	15	8[P], 22[O],
VAL	137	CG2	3	15	3[O],
VAL	137	CG1	10	15	9[O], 1[P],
ILE	139	CD1	6	15	5[O], 1[P],
ILE	139	CG2	10	15	9[O], 1[P],
ILE	139	CG1	6	15	6[O],
VAL	148	CG2	32	15	14[O], 7[N], 11[C],
VAL	148	CG1	9	15	2[N], 4[C], 3[O],
ASN	150	OD1	40	15	11[O], 17[C], 12[N],
ASN	150	CG	20	15	6[C], 8[N], 6[O],
ASN	150	ND2	19	15	6[N], 8[C], 5[O],
GLU	151	CG	6	15	1[C], 5[O],
GLU	151	CD	1	15	1[O],
GLU	151	OE1	1	15	1[O],
PHE	152	CG	150	15	77[C], 59[N], 14[O],
PHE	152	CE2	166	15	17[O], 90[C], 59[N],
PHE	152	CD1	153	15	16[O], 60[N], 77[C],
PHE	152	CE1	168	15	61[N], 86[C], 21[O],
PHE	152	CD2	150	15	15[O], 58[N], 77[C],
PHE	152	CZ	175	15	95[C], 60[N], 20[O],
VAL	153	CG1	90	15	14[O], 32[N], 44[C],
VAL	153	CG2	144	15	14[O], 70[C], 60[N],
VAL	154	CG1	97	15	14[O], 50[C], 33[N],
VAL	154	CG2	33	15	12[C], 19[N], 2[O],
LEU	158	CD1	218	15	36[O], 115[C], 5[P], 62[N],
LEU	158	CD2	228	15	122[C], 4[P], 61[N], 41[O],
LEU	158	CG	215	15	2[P], 62[N], 111[C], 40[O],
ASP	159	OD2	189	15	43[O], 92[C], 10[P], 44[N],
ASP	159	CG	151	15	63[C], 35[N], 10[P], 43[O],
ASP	159	OD1	167	15	71[C], 37[N], 10[P], 49[O],
TYR	160	CG	27	15	15[N], 12[C],
TYR	160	CE2	5	15	3[N], 2[C],
TYR	160	CD2	34	15	13[C], 21[N],
TYR	160	CD1	10	15	4[C], 6[N],
GLU	162	CD	23	15	4[C], 3[P], 16[O],
GLU	162	OE2	33	15	20[O], 5[P], 8[C],
GLU	162	CG	22	15	5[P], 17[O],
GLU	162	OE1	20	15	13[O], 3[P], 4[C],
TYR	164	CD2	1	15	1[N],
ARG	165	CZ	79	15	40[O], 23[C], 6[N], 10[P],
ARG	165	CG	30	15	2[C], 5[P], 4[N], 19[O],
ARG	165	CD	30	15	22[O], 6[P], 2[C],
ARG	165	NE	48	15	29[O], 3[N], 9[P], 7[C],
ILE	170	CG2	22	15	5[C], 7[N], 10[O],
VAL	172	CG2	2	15	2[O],
VAL	172	CG1	1	15	1[O],
LEU	173	CD2	7	15	2[C], 5[N],
TYR	178	CD1	1	15	1[N],
TYR	178	CZ	3	15	1[N], 2[C],
TYR	178	CE1	7	15	1[O], 4[C], 2[N],
Total = 136


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