Atome 2 Filter

Binding Site Prediction
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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: FA5_A_5(1JJC) / Model_11(1JJC/A) = [10.1]	Download	1469.10	13.31	MRVTMSLEALTTEALAAIAAAQDLVALDQVRVQFTGKKSQLAEQSKALGKMDPEERKVQGAAIHAVRETINNALTERQTALQQAALAQKLASETIDITLPGRGQRVGTVHPVTQVQERICQFFTKAGFTVATGPEVEDDYHNFEALNIPGHHPARAMHDTFYFDANHLLRTHTSGVQIRTMETSQPPIRIVCPGRVYRCDSDQTHSPMFHQIEGLYVAENTSFAELKGLLINLLNEFFEKDLKVRFRPSYFPFTEPSAEVDIMDERGRWLEVLGCGMVHPNVLRAAGIDPDKYKGFAFGLGVERFAMLRYGINDLRMFYQNDVRFLRQFA
Complex: YSA_A_5(2ALY) / Model_19(2ALY/A) = [9.7]	Download	1431.77	14.71	MRVTMSLEALTTEALAAIAAAQDLVALDQVRVQFTGKKSQLAEQSKALGKMDPEERKVQGAAIHAVRETINNALTERQTALQQAALAQKLASETIDITLPGRGQRVGTVHPVTQVQERICQFFTKAGFTVATGPEVEDDYHNFEALNIPGHHPARAMHDTFYFDANHLLRTHTSGVQIRTMETSQPPIRIVCPGRVYRCDSDQTHSPMFHQIEGLYVAENTSFAELKGLLINLLNEFFEKDLKVRFRPSYFPFTEPSAEVDIMDERGRWLEVLGCGMVHPNVLRAAGIDPDKYKGFAFGLGVERFAMLRYGINDLRMFYQNDVRFLRQFA
Complex: FYA_A_4(1B7Y) / Model_8(1B7Y/A) = [8.9]	Download	1008.80	15.85	MRVTMSLEALTTEALAAIAAAQDLVALDQVRVQFTGKKSQLAEQSKALGKMDPEERKVQGAAIHAVRETINNALTERQTALQQAALAQKLASETIDITLPGRGQRVGTVHPVTQVQERICQFFTKAGFTVATGPEVEDDYHNFEALNIPGHHPARAMHDTFYFDANHLLRTHTSGVQIRTMETSQPPIRIVCPGRVYRCDSDQTHSPMFHQIEGLYVAENTSFAELKGLLINLLNEFFEKDLKVRFRPSYFPFTEPSAEVDIMDERGRWLEVLGCGMVHPNVLRAAGIDPDKYKGFAFGLGVERFAMLRYGINDLRMFYQNDVRFLRQFA
Complex: GAX_A_4(2RHQ) / Model_16(2RHQ/A) = [7.2]	Download	1243.38	36.70	MRVTMSLEALTTEALAAIAAAQDLVALDQVRVQFTGKKSQLAEQSKALGKMDPEERKVQGAAIHAVRETINNALTERQTALQQAALAQKLASETIDITLPGRGQRVGTVHPVTQVQERICQFFTKAGFTVATGPEVEDDYHNFEALNIPGHHPARAMHDTFYFDANHLLRTHTSGVQIRTMETSQPPIRIVCPGRVYRCDSDQTHSPMFHQIEGLYVAENTSFAELKGLLINLLNEFFEKDLKVRFRPSYFPFTEPSAEVDIMDERGRWLEVLGCGMVHPNVLRAAGIDPDKYKGFAFGLGVERFAMLRYGINDLRMFYQNDVRFLRQFA
Complex: 200_A_5(2AKW) / Model_18(2AKW/A) = [4.4]	Download	534.85	29.05	MRVTMSLEALTTEALAAIAAAQDLVALDQVRVQFTGKKSQLAEQSKALGKMDPEERKVQGAAIHAVRETINNALTERQTALQQAALAQKLASETIDITLPGRGQRVGTVHPVTQVQERICQFFTKAGFTVATGPEVEDDYHNFEALNIPGHHPARAMHDTFYFDANHLLRTHTSGVQIRTMETSQPPIRIVCPGRVYRCDSDQTHSPMFHQIEGLYVAENTSFAELKGLLINLLNEFFEKDLKVRFRPSYFPFTEPSAEVDIMDERGRWLEVLGCGMVHPNVLRAAGIDPDKYKGFAFGLGVERFAMLRYGINDLRMFYQNDVRFLRQFA
Consensus [pKd Mean = 8.06]	-	1137 (s=342)	21 (s=9)	MRVTMSLEALTTEALAAIAAAQDLVALDQVRVQFTGKKSQLAEQSKALGKMDPEERKVQGAAIHAVRETINNALTERQTALQQAALAQKLASETIDITLPGRGQRVGTVHPVTQVQERICQFFTKAGFTVATGPEVEDDYHNFEALNIPGHHPARAMHDTFYFDANHLLRTHTSGVQIRTMETSQPPIRIVCPGRVYRCDSDQTHSPMFHQIEGLYVAENTSFAELKGLLINLLNEFFEKDLKVRFRPSYFPFTEPSAEVDIMDERGRWLEVLGCGMVHPNVLRAAGIDPDKYKGFAFGLGVERFAMLRYGINDLRMFYQNDVRFLRQFA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	142	ND2	2	9	2[C],
PHE	143	CG	1	9	1[C],
PHE	143	CZ	1	9	1[C],
PHE	143	CE1	3	9	3[C],
PHE	143	CD1	3	9	3[C],
LEU	146	CD2	22	9	7[N], 1[O], 13[C], 1[S],
LEU	146	CD1	32	9	1[S], 20[C], 1[O], 10[N],
LEU	146	CG	14	9	7[N], 1[O], 1[S], 5[C],
ILE	148	CG1	6	9	1[N], 5[C],
ILE	148	CD1	18	9	6[N], 11[C], 1[O],
ILE	148	CG2	4	9	4[C],
HIS	152	NE2	4	9	1[N], 3[C],
HIS	152	CD2	3	9	3[C],
HIS	152	CE1	6	9	1[N], 5[C],
HIS	152	CG	3	9	3[C],
HIS	152	ND1	5	9	1[N], 4[C],
MET	157	CE	2	9	2[O],
MET	157	CG	8	9	7[O], 1[P],
MET	157	SD	14	9	9[O], 1[P], 4[C],
HIS	158	CD2	52	9	9[N], 20[C], 1[S], 2[P], 20[O],
HIS	158	NE2	76	9	9[N], 41[C], 1[S], 2[P], 23[O],
HIS	158	ND1	64	9	1[S], 27[C], 23[O], 2[P], 11[N],
HIS	158	CG	48	9	8[N], 20[O], 2[P], 1[S], 17[C],
HIS	158	CE1	82	9	45[C], 1[S], 24[O], 2[P], 10[N],
ASP	159	OD1	3	9	3[N],
THR	171	CG2	14	9	6[O], 6[C], 2[N],
THR	171	OG1	36	9	7[N], 17[C], 12[O],
HIS	172	ND1	133	9	2[P], 25[O], 2[S], 89[C], 15[N],
HIS	172	CD2	70	9	11[N], 17[O], 42[C],
HIS	172	CE1	114	9	77[C], 2[S], 18[O], 2[P], 15[N],
HIS	172	NE2	73	9	13[N], 44[C], 16[O],
HIS	172	CG	112	9	15[N], 21[O], 2[P], 72[C], 2[S],
THR	173	OG1	73	9	11[N], 50[C], 12[O],
THR	173	CG2	5	9	5[N],
SER	174	OG	128	9	13[N], 22[O], 2[P], 3[S], 88[C],
GLN	177	CG	35	9	3[N], 3[O], 28[C], 1[S],
GLN	177	CD	65	9	3[O], 52[C], 1[S], 9[N],
GLN	177	NE2	84	9	3[O], 69[C], 1[S], 11[N],
GLN	177	OE1	61	9	6[N], 1[S], 51[C], 3[O],
ILE	178	CD1	8	9	4[C], 1[S], 1[O], 2[N],
ILE	178	CG2	5	9	1[N], 3[C], 1[S],
ILE	178	CG1	8	9	2[N], 4[C], 1[S], 1[O],
MET	181	CG	4	9	1[N], 1[S], 2[C],
MET	181	SD	5	9	3[C], 1[S], 1[N],
MET	181	CE	6	9	2[N], 3[C], 1[S],
ILE	190	CG1	2	9	1[N], 1[C],
ILE	190	CD1	3	9	2[C], 1[N],
CYS	192	SG	1	9	1[N],
VAL	196	CG1	19	9	6[N], 9[O], 4[C],
VAL	196	CG2	58	9	18[N], 14[O], 26[C],
ARG	198	CD	73	9	28[C], 1[S], 2[P], 26[O], 16[N],
ARG	198	CG	42	9	14[O], 1[P], 14[C], 1[S], 12[N],
ARG	198	CZ	109	9	2[P], 28[O], 1[S], 54[C], 24[N],
ARG	198	NE	94	9	2[P], 26[O], 1[S], 42[C], 23[N],
ASP	200	OD2	16	9	7[C], 9[N],
ASP	200	OD1	3	9	3[N],
ASP	200	CG	14	9	8[N], 6[C],
SER	201	OG	4	9	4[N],
ASP	202	OD1	8	9	5[N], 3[C],
ASP	202	CG	5	9	5[N],
ASP	202	OD2	7	9	2[C], 5[N],
THR	204	CG2	3	9	1[N], 2[C],
THR	204	OG1	15	9	8[C], 7[N],
HIS	205	CG	30	9	15[N], 15[C],
HIS	205	CE1	28	9	14[C], 14[N],
HIS	205	CD2	35	9	1[O], 19[C], 15[N],
HIS	205	NE2	35	9	1[O], 19[C], 15[N],
HIS	205	ND1	27	9	13[N], 14[C],
SER	206	OG	32	9	17[C], 15[N],
PRO	207	CD	12	9	6[N], 6[C],
PRO	207	CG	6	9	1[C], 5[N],
PHE	209	CG	50	9	26[C], 9[O], 15[N],
PHE	209	CE2	89	9	16[N], 39[C], 1[S], 2[P], 31[O],
PHE	209	CD2	66	9	30[C], 1[S], 18[O], 2[P], 15[N],
PHE	209	CE1	56	9	27[C], 1[P], 13[O], 15[N],
PHE	209	CD1	42	9	15[N], 5[O], 22[C],
PHE	209	CZ	84	9	16[N], 1[S], 37[C], 28[O], 2[P],
GLN	211	CD	145	9	2[S], 85[C], 34[O], 2[P], 22[N],
GLN	211	NE2	153	9	93[C], 2[S], 33[O], 2[P], 23[N],
GLN	211	CG	130	9	2[S], 72[C], 34[O], 2[P], 20[N],
GLN	211	OE1	139	9	2[P], 31[O], 85[C], 2[S], 19[N],
GLU	213	OE2	125	9	3[S], 90[C], 18[O], 14[N],
GLU	213	CD	119	9	87[C], 2[S], 17[O], 13[N],
GLU	213	OE1	119	9	1[P], 16[O], 2[S], 87[C], 13[N],
GLU	213	CG	108	9	11[O], 2[S], 83[C], 12[N],
LEU	215	CG	11	9	3[N], 4[C], 1[S], 3[O],
LEU	215	CD2	10	9	1[S], 4[C], 3[O], 2[N],
LEU	215	CD1	19	9	3[N], 13[C], 1[S], 1[O],
VAL	217	CG2	3	9	2[C], 1[S],
LEU	226	CG	2	9	1[O], 1[C],
LEU	226	CD2	15	9	14[C], 1[O],
LEU	226	CD1	14	9	2[O], 12[C],
SER	249	OG	24	9	22[C], 1[O], 1[N],
TYR	250	CD1	3	9	2[C], 1[N],
TYR	250	CZ	2	9	2[C],
TYR	250	CG	1	9	1[C],
TYR	250	CE1	3	9	1[N], 2[C],
PHE	251	CZ	140	9	2[P], 29[O], 2[S], 94[C], 13[N],
PHE	251	CE2	133	9	2[P], 28[O], 2[S], 88[C], 13[N],
PHE	251	CE1	142	9	13[N], 2[S], 97[C], 2[P], 28[O],
PHE	251	CD2	125	9	12[N], 87[C], 2[S], 2[P], 22[O],
PHE	251	CD1	136	9	13[N], 2[S], 91[C], 2[P], 28[O],
PHE	251	CG	131	9	89[C], 2[S], 25[O], 2[P], 13[N],
PRO	252	CD	30	9	4[N], 26[C],
PRO	252	CG	8	9	6[C], 2[N],
PHE	253	CD1	120	9	14[N], 13[O], 1[S], 92[C],
PHE	253	CG	112	9	14[N], 4[O], 2[S], 92[C],
PHE	253	CZ	133	9	15[N], 2[P], 23[O], 3[S], 90[C],
PHE	253	CD2	128	9	15[N], 2[S], 92[C], 19[O],
PHE	253	CE2	132	9	15[N], 3[S], 91[C], 2[P], 21[O],
PHE	253	CE1	128	9	2[S], 90[C], 21[O], 15[N],
THR	254	CG2	72	9	3[O], 64[C], 1[S], 4[N],
THR	254	OG1	65	9	3[N], 2[S], 56[C], 4[O],
SER	257	OG	28	9	28[C],
GLU	259	OE1	13	9	2[N], 7[O], 3[C], 1[S],
GLU	259	OE2	18	9	1[N], 6[C], 1[S], 1[P], 9[O],
GLU	259	CG	22	9	8[O], 11[C], 1[S], 2[N],
GLU	259	CD	11	9	7[O], 4[C],
VAL	260	CG1	2	9	2[O],
VAL	260	CG2	2	9	2[O],
GLU	271	CG	5	9	1[C], 4[O],
GLU	271	OE1	3	9	3[O],
GLU	271	CD	3	9	3[O],
GLU	271	OE2	1	9	1[O],
VAL	272	CG2	6	9	6[O],
VAL	272	CG1	19	9	8[O], 11[C],
LEU	273	CG	99	9	20[O], 1[S], 75[C], 3[N],
LEU	273	CD1	91	9	4[N], 74[C], 13[O],
LEU	273	CD2	37	9	28[C], 1[S], 8[O],
CYS	275	SG	53	9	50[C], 3[O],
VAL	278	CG1	10	9	2[O], 1[S], 5[C], 2[N],
VAL	278	CG2	24	9	2[O], 1[S], 18[C], 3[N],
VAL	282	CG1	8	9	1[S], 4[C], 1[O], 2[N],
VAL	282	CG2	8	9	4[C], 1[S], 1[O], 2[N],
LEU	283	CG	2	9	1[S], 1[C],
LEU	283	CD2	3	9	2[C], 1[S],
PHE	296	CG	2	9	1[O], 1[C],
PHE	296	CD1	3	9	1[C], 2[O],
PHE	298	CZ	1	9	1[O],
PHE	298	CD2	34	9	1[N], 31[C], 2[O],
PHE	298	CD1	62	9	1[N], 4[O], 56[C], 1[S],
PHE	298	CE1	16	9	15[C], 1[O],
PHE	298	CG	67	9	2[N], 5[O], 1[S], 59[C],
PHE	298	CE2	3	9	2[C], 1[O],
LEU	300	CD1	10	9	7[O], 3[C],
LEU	300	CD2	8	9	4[C], 4[O],
LEU	300	CG	21	9	11[C], 10[O],
VAL	302	CG2	1	9	1[O],
GLU	303	CD	19	9	12[C], 7[N],
GLU	303	CG	13	9	7[C], 6[N],
GLU	303	OE2	11	9	6[N], 5[C],
GLU	303	OE1	30	9	5[O], 16[C], 9[N],
ARG	304	NE	44	9	7[O], 24[C], 13[N],
ARG	304	CZ	48	9	13[N], 26[C], 9[O],
ARG	304	CG	48	9	12[N], 27[C], 9[O],
ARG	304	CD	46	9	13[N], 7[O], 26[C],
MET	307	SD	6	9	3[N], 3[C],
MET	307	CE	3	9	2[N], 1[C],
LEU	315	CG	21	9	9[N], 12[C],
LEU	315	CD2	31	9	16[C], 15[N],
LEU	315	CD1	17	9	11[C], 6[N],
Total = 161


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