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: YSA_A_5(2ALY) / Model_19(2ALY/A) = [9.9]	Download	1072.52	16.28	MSTIEEQLKALREETLTSLKQITAGNEKEMQDLRVSVLGKKGSLTEILKGMKDVSAEMRPIIGKHVNEARDVLTAAFEETAKLLEEKKVAAQLASESIDVTLPGRPVATGHRHVLTQTSEEIEDIFIGMGYQVVDGFEVEQDYYNFERMNLPKDHPARDMQDTFYITEEILLRTHTSPVQARAMDAHDFSKGPLKMISPGRVFRRDTDDATHSHQFHQIEGLVVGKNISMADLQGTLQLIVQKMFGEERQIRLRPSYFPFTEPSVEVDVSCFKCGGEGCNVCKKTGWIEIMGAGMVHPRVLEMSGIDATVYSGFAFGLGQERVAMLRYGINDIRGFYQGDVRFSEQFK
Complex: FA5_A_5(1JJC) / Model_13(1JJC/A) = [9.8]	Download	1170.63	14.17	MSTIEEQLKALREETLTSLKQITAGNEKEMQDLRVSVLGKKGSLTEILKGMKDVSAEMRPIIGKHVNEARDVLTAAFEETAKLLEEKKVAAQLASESIDVTLPGRPVATGHRHVLTQTSEEIEDIFIGMGYQVVDGFEVEQDYYNFERMNLPKDHPARDMQDTFYITEEILLRTHTSPVQARAMDAHDFSKGPLKMISPGRVFRRDTDDATHSHQFHQIEGLVVGKNISMADLQGTLQLIVQKMFGEERQIRLRPSYFPFTEPSVEVDVSCFKCGGEGCNVCKKTGWIEIMGAGMVHPRVLEMSGIDATVYSGFAFGLGQERVAMLRYGINDIRGFYQGDVRFSEQFK
Complex: FYA_A_4(1B7Y) / Model_10(1B7Y/A) = [8.9]	Download	1230.10	17.83	MSTIEEQLKALREETLTSLKQITAGNEKEMQDLRVSVLGKKGSLTEILKGMKDVSAEMRPIIGKHVNEARDVLTAAFEETAKLLEEKKVAAQLASESIDVTLPGRPVATGHRHVLTQTSEEIEDIFIGMGYQVVDGFEVEQDYYNFERMNLPKDHPARDMQDTFYITEEILLRTHTSPVQARAMDAHDFSKGPLKMISPGRVFRRDTDDATHSHQFHQIEGLVVGKNISMADLQGTLQLIVQKMFGEERQIRLRPSYFPFTEPSVEVDVSCFKCGGEGCNVCKKTGWIEIMGAGMVHPRVLEMSGIDATVYSGFAFGLGQERVAMLRYGINDIRGFYQGDVRFSEQFK
Complex: GAX_A_4(2RHQ) / Model_1(2RHQ/A) = [7.1]	Download	1399.82	37.03	MSTIEEQLKALREETLTSLKQITAGNEKEMQDLRVSVLGKKGSLTEILKGMKDVSAEMRPIIGKHVNEARDVLTAAFEETAKLLEEKKVAAQLASESIDVTLPGRPVATGHRHVLTQTSEEIEDIFIGMGYQVVDGFEVEQDYYNFERMNLPKDHPARDMQDTFYITEEILLRTHTSPVQARAMDAHDFSKGPLKMISPGRVFRRDTDDATHSHQFHQIEGLVVGKNISMADLQGTLQLIVQKMFGEERQIRLRPSYFPFTEPSVEVDVSCFKCGGEGCNVCKKTGWIEIMGAGMVHPRVLEMSGIDATVYSGFAFGLGQERVAMLRYGINDIRGFYQGDVRFSEQFK
Complex: 200_A_5(2AKW) / Model_18(2AKW/A) = [4.4]	Download	612.35	38.25	MSTIEEQLKALREETLTSLKQITAGNEKEMQDLRVSVLGKKGSLTEILKGMKDVSAEMRPIIGKHVNEARDVLTAAFEETAKLLEEKKVAAQLASESIDVTLPGRPVATGHRHVLTQTSEEIEDIFIGMGYQVVDGFEVEQDYYNFERMNLPKDHPARDMQDTFYITEEILLRTHTSPVQARAMDAHDFSKGPLKMISPGRVFRRDTDDATHSHQFHQIEGLVVGKNISMADLQGTLQLIVQKMFGEERQIRLRPSYFPFTEPSVEVDVSCFKCGGEGCNVCKKTGWIEIMGAGMVHPRVLEMSGIDATVYSGFAFGLGQERVAMLRYGINDIRGFYQGDVRFSEQFK
Consensus [pKd Mean = 8.02]	-	1097 (s=264)	24 (s=10)	MSTIEEQLKALREETLTSLKQITAGNEKEMQDLRVSVLGKKGSLTEILKGMKDVSAEMRPIIGKHVNEARDVLTAAFEETAKLLEEKKVAAQLASESIDVTLPGRPVATGHRHVLTQTSEEIEDIFIGMGYQVVDGFEVEQDYYNFERMNLPKDHPARDMQDTFYITEEILLRTHTSPVQARAMDAHDFSKGPLKMISPGRVFRRDTDDATHSHQFHQIEGLVVGKNISMADLQGTLQLIVQKMFGEERQIRLRPSYFPFTEPSVEVDVSCFKCGGEGCNVCKKTGWIEIMGAGMVHPRVLEMSGIDATVYSGFAFGLGQERVAMLRYGINDIRGFYQGDVRFSEQFK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	145	ND2	2	9	2[C],
PHE	146	CD1	3	9	3[C],
PHE	146	CG	1	9	1[C],
PHE	146	CE1	3	9	3[C],
PHE	146	CZ	1	9	1[C],
ARG	148	NE	1	9	1[C],
MET	149	CG	16	9	1[S], 1[O], 8[N], 6[C],
MET	149	SD	28	9	8[N], 18[C], 1[S], 1[O],
MET	149	CE	65	9	8[N], 53[C], 1[S], 3[O],
LEU	151	CG	6	9	5[C], 1[N],
LEU	151	CD2	6	9	1[N], 5[C],
LEU	151	CD1	15	9	6[N], 9[C],
HIS	155	ND1	5	9	4[C], 1[N],
HIS	155	NE2	4	9	1[N], 3[C],
HIS	155	CG	3	9	3[C],
HIS	155	CE1	6	9	5[C], 1[N],
HIS	155	CD2	3	9	3[C],
MET	160	CE	2	9	2[O],
MET	160	CG	8	9	7[O], 1[P],
MET	160	SD	14	9	1[P], 4[C], 9[O],
GLN	161	CD	58	9	22[C], 2[P], 10[N], 23[O], 1[S],
GLN	161	NE2	76	9	12[N], 2[P], 38[C], 1[S], 23[O],
GLN	161	CG	48	9	8[N], 2[P], 17[C], 1[S], 20[O],
GLN	161	OE1	59	9	21[O], 1[S], 23[C], 12[N], 2[P],
ASP	162	OD1	3	9	3[N],
THR	174	CG2	14	9	6[O], 2[N], 6[C],
THR	174	OG1	36	9	17[C], 7[N], 12[O],
HIS	175	ND1	133	9	89[C], 2[P], 15[N], 2[S], 25[O],
HIS	175	NE2	73	9	13[N], 44[C], 16[O],
HIS	175	CE1	114	9	2[S], 18[O], 2[P], 15[N], 77[C],
HIS	175	CD2	70	9	17[O], 42[C], 11[N],
HIS	175	CG	112	9	72[C], 15[N], 2[P], 2[S], 21[O],
THR	176	OG1	73	9	50[C], 11[N], 12[O],
THR	176	CG2	5	9	5[N],
SER	177	OG	128	9	3[S], 22[O], 2[P], 13[N], 88[C],
PRO	178	CD	21	9	6[C], 10[N], 5[O],
PRO	178	CG	1	9	1[N],
GLN	180	CG	35	9	28[C], 3[N], 3[O], 1[S],
GLN	180	OE1	61	9	51[C], 6[N], 3[O], 1[S],
GLN	180	NE2	84	9	11[N], 69[C], 1[S], 3[O],
GLN	180	CD	65	9	52[C], 9[N], 3[O], 1[S],
MET	184	CG	4	9	2[C], 1[N], 1[S],
MET	184	SD	5	9	1[S], 3[C], 1[N],
MET	184	CE	6	9	3[C], 2[N], 1[S],
LEU	194	CD2	3	9	2[C], 1[N],
MET	196	SD	4	9	3[C], 1[N],
MET	196	CG	2	9	1[C], 1[N],
MET	196	CE	2	9	1[C], 1[N],
VAL	202	CG1	19	9	9[O], 6[N], 4[C],
VAL	202	CG2	58	9	14[O], 26[C], 18[N],
ARG	204	NE	94	9	2[P], 23[N], 42[C], 1[S], 26[O],
ARG	204	CZ	109	9	1[S], 28[O], 2[P], 24[N], 54[C],
ARG	204	CD	73	9	26[O], 1[S], 28[C], 2[P], 16[N],
ARG	204	CG	42	9	1[S], 14[O], 1[P], 12[N], 14[C],
ASP	206	OD1	11	9	5[C], 6[N],
ASP	206	CG	16	9	8[C], 8[N],
ASP	206	OD2	22	9	11[N], 11[C],
ASP	208	CG	7	9	2[C], 5[N],
ASP	208	OD1	12	9	6[C], 6[N],
ASP	208	OD2	3	9	3[N],
ASP	209	OD2	7	9	5[N], 2[C],
ASP	209	OD1	8	9	3[C], 5[N],
ASP	209	CG	5	9	5[N],
THR	211	CG2	3	9	2[C], 1[N],
THR	211	OG1	15	9	8[C], 7[N],
HIS	212	CE1	28	9	14[N], 14[C],
HIS	212	NE2	35	9	15[N], 19[C], 1[O],
HIS	212	ND1	27	9	14[C], 13[N],
HIS	212	CG	30	9	15[N], 15[C],
HIS	212	CD2	35	9	1[O], 15[N], 19[C],
SER	213	OG	32	9	17[C], 15[N],
HIS	214	NE2	1	9	1[N],
HIS	214	CG	4	9	3[N], 1[C],
HIS	214	ND1	1	9	1[N],
HIS	214	CD2	3	9	2[N], 1[C],
PHE	216	CD1	42	9	15[N], 22[C], 5[O],
PHE	216	CE1	56	9	1[P], 15[N], 27[C], 13[O],
PHE	216	CD2	66	9	30[C], 2[P], 15[N], 18[O], 1[S],
PHE	216	CE2	89	9	31[O], 1[S], 39[C], 16[N], 2[P],
PHE	216	CG	50	9	15[N], 26[C], 9[O],
PHE	216	CZ	84	9	1[S], 28[O], 2[P], 16[N], 37[C],
GLN	218	CG	130	9	34[O], 2[S], 72[C], 20[N], 2[P],
GLN	218	NE2	153	9	23[N], 2[P], 93[C], 33[O], 2[S],
GLN	218	CD	145	9	22[N], 2[P], 85[C], 34[O], 2[S],
GLN	218	OE1	139	9	85[C], 19[N], 2[P], 2[S], 31[O],
GLU	220	CD	119	9	17[O], 2[S], 87[C], 13[N],
GLU	220	OE2	125	9	90[C], 14[N], 18[O], 3[S],
GLU	220	OE1	119	9	87[C], 13[N], 1[P], 2[S], 16[O],
GLU	220	CG	108	9	83[C], 12[N], 11[O], 2[S],
LEU	222	CD2	10	9	4[C], 2[N], 3[O], 1[S],
LEU	222	CG	11	9	3[N], 4[C], 1[S], 3[O],
LEU	222	CD1	19	9	13[C], 3[N], 1[O], 1[S],
VAL	224	CG2	3	9	2[C], 1[S],
LEU	233	CG	2	9	1[O], 1[C],
LEU	233	CD1	14	9	12[C], 2[O],
LEU	233	CD2	15	9	14[C], 1[O],
SER	256	OG	24	9	1[N], 22[C], 1[O],
TYR	257	CD1	3	9	2[C], 1[N],
TYR	257	CE1	3	9	2[C], 1[N],
TYR	257	CG	1	9	1[C],
TYR	257	CZ	2	9	2[C],
PHE	258	CD1	136	9	13[N], 2[P], 91[C], 28[O], 2[S],
PHE	258	CE1	142	9	28[O], 2[S], 97[C], 2[P], 13[N],
PHE	258	CZ	140	9	2[S], 29[O], 13[N], 2[P], 94[C],
PHE	258	CE2	133	9	2[S], 28[O], 2[P], 13[N], 88[C],
PHE	258	CG	131	9	89[C], 2[P], 13[N], 2[S], 25[O],
PHE	258	CD2	125	9	87[C], 2[P], 12[N], 2[S], 22[O],
PRO	259	CD	30	9	26[C], 4[N],
PRO	259	CG	8	9	6[C], 2[N],
PHE	260	CE1	128	9	2[S], 21[O], 15[N], 90[C],
PHE	260	CZ	133	9	2[P], 15[N], 90[C], 23[O], 3[S],
PHE	260	CE2	132	9	15[N], 2[P], 91[C], 21[O], 3[S],
PHE	260	CG	112	9	14[N], 92[C], 2[S], 4[O],
PHE	260	CD1	120	9	92[C], 14[N], 13[O], 1[S],
PHE	260	CD2	128	9	92[C], 15[N], 19[O], 2[S],
THR	261	CG2	72	9	4[N], 64[C], 1[S], 3[O],
THR	261	OG1	65	9	3[N], 56[C], 2[S], 4[O],
SER	264	OG	28	9	28[C],
VAL	265	CG2	7	9	7[C],
VAL	265	CG1	20	9	1[O], 19[C],
GLU	266	OE2	18	9	1[S], 9[O], 1[N], 1[P], 6[C],
GLU	266	OE1	13	9	2[N], 3[C], 1[S], 7[O],
GLU	266	CD	11	9	7[O], 4[C],
GLU	266	CG	22	9	2[N], 11[C], 1[S], 8[O],
VAL	267	CG2	2	9	2[O],
VAL	267	CG1	2	9	2[O],
ILE	288	CG2	4	9	4[O],
GLU	289	OE1	3	9	3[O],
GLU	289	CG	5	9	4[O], 1[C],
GLU	289	OE2	1	9	1[O],
GLU	289	CD	3	9	3[O],
ILE	290	CG2	18	9	11[C], 7[O],
ILE	290	CD1	4	9	4[O],
ILE	290	CG1	6	9	6[O],
MET	291	CE	52	9	48[C], 4[O],
MET	291	SD	78	9	1[N], 70[C], 7[O],
MET	291	CG	90	9	18[O], 1[N], 71[C],
VAL	296	CG2	24	9	3[N], 18[C], 1[S], 2[O],
VAL	296	CG1	10	9	2[N], 5[C], 1[S], 2[O],
VAL	300	CG2	8	9	1[S], 1[O], 2[N], 4[C],
VAL	300	CG1	8	9	2[N], 4[C], 1[S], 1[O],
LEU	301	CG	2	9	1[S], 1[C],
LEU	301	CD2	3	9	1[S], 2[C],
SER	304	OG	2	9	2[C],
PHE	314	CD1	3	9	2[O], 1[C],
PHE	314	CG	2	9	1[O], 1[C],
PHE	316	CG	67	9	1[S], 5[O], 2[N], 59[C],
PHE	316	CE2	3	9	1[O], 2[C],
PHE	316	CD2	34	9	2[O], 31[C], 1[N],
PHE	316	CE1	16	9	15[C], 1[O],
PHE	316	CD1	62	9	1[S], 4[O], 1[N], 56[C],
PHE	316	CZ	1	9	1[O],
LEU	318	CD1	10	9	3[C], 7[O],
LEU	318	CD2	8	9	4[O], 4[C],
LEU	318	CG	21	9	11[C], 10[O],
GLU	321	OE2	11	9	5[C], 6[N],
GLU	321	CD	19	9	7[N], 12[C],
GLU	321	CG	13	9	7[C], 6[N],
GLU	321	OE1	30	9	16[C], 9[N], 5[O],
ARG	322	CD	46	9	7[O], 13[N], 26[C],
ARG	322	NE	44	9	13[N], 24[C], 7[O],
ARG	322	CZ	48	9	13[N], 26[C], 9[O],
ARG	322	CG	48	9	12[N], 27[C], 9[O],
VAL	323	CG2	5	9	4[O], 1[C],
MET	325	CE	3	9	2[N], 1[C],
MET	325	SD	6	9	3[C], 3[N],
ILE	333	CG1	20	9	11[C], 9[N],
ILE	333	CG2	15	9	6[C], 9[N],
ILE	333	CD1	31	9	15[C], 15[N], 1[O],
Total = 169


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