Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: AR6_A_3(4BVB) / Model_35(4BVB/A) = [8.1]	Download	1165.80	31.28	MKQLTVDEAAKEILAYQQITFLTGAGVSTPSGVPDYRSLSGIYHGMEQPEYLLSHQAMVNEPDKFYQFVKKIYHPEAKPNIIHLEIAHLAKEKNVWVVSQNIDGLHAKAKSPQLVNFHGSLYQCHCRKCQQTVDWKEYLHSDKHQACGGQIRPDIVLYGEGFQDGVMEQAAYAVSQAELIVIVGTSFQVHPFCDLVQFRQPSAKILVINQTPVYLAEPYTFIQEDGAVVFKKIQELGADYD
Complex: 1NQ_A_3(4JSR) / Model_41(4JSR/A) = [7.7]	Download	1547.05	31.64	MKQLTVDEAAKEILAYQQITFLTGAGVSTPSGVPDYRSLSGIYHGMEQPEYLLSHQAMVNEPDKFYQFVKKIYHPEAKPNIIHLEIAHLAKEKNVWVVSQNIDGLHAKAKSPQLVNFHGSLYQCHCRKCQQTVDWKEYLHSDKHQACGGQIRPDIVLYGEGFQDGVMEQAAYAVSQAELIVIVGTSFQVHPFCDLVQFRQPSAKILVINQTPVYLAEPYTFIQEDGAVVFKKIQELGADYD
Complex: 1NR_A_3(4JT8) / Model_40(4JT8/A) = [6.9]	Download	1318.25	28.41	MKQLTVDEAAKEILAYQQITFLTGAGVSTPSGVPDYRSLSGIYHGMEQPEYLLSHQAMVNEPDKFYQFVKKIYHPEAKPNIIHLEIAHLAKEKNVWVVSQNIDGLHAKAKSPQLVNFHGSLYQCHCRKCQQTVDWKEYLHSDKHQACGGQIRPDIVLYGEGFQDGVMEQAAYAVSQAELIVIVGTSFQVHPFCDLVQFRQPSAKILVINQTPVYLAEPYTFIQEDGAVVFKKIQELGADYD
Complex: OCZ_A_6(4BV2) / Model_13(4BV2/A) = [4.4]	Download	585.59	42.15	MKQLTVDEAAKEILAYQQITFLTGAGVSTPSGVPDYRSLSGIYHGMEQPEYLLSHQAMVNEPDKFYQFVKKIYHPEAKPNIIHLEIAHLAKEKNVWVVSQNIDGLHAKAKSPQLVNFHGSLYQCHCRKCQQTVDWKEYLHSDKHQACGGQIRPDIVLYGEGFQDGVMEQAAYAVSQAELIVIVGTSFQVHPFCDLVQFRQPSAKILVINQTPVYLAEPYTFIQEDGAVVFKKIQELGADYD
Complex: 1NS_A_3(4JT9) / Model_39(4JT9/A) = [3.7]	Download	1238.23	27.17	MKQLTVDEAAKEILAYQQITFLTGAGVSTPSGVPDYRSLSGIYHGMEQPEYLLSHQAMVNEPDKFYQFVKKIYHPEAKPNIIHLEIAHLAKEKNVWVVSQNIDGLHAKAKSPQLVNFHGSLYQCHCRKCQQTVDWKEYLHSDKHQACGGQIRPDIVLYGEGFQDGVMEQAAYAVSQAELIVIVGTSFQVHPFCDLVQFRQPSAKILVINQTPVYLAEPYTFIQEDGAVVFKKIQELGADYD
Consensus [pKd Mean = 6.16]	-	1170 (s=319)	32 (s=5)	MKQLTVDEAAKEILAYQQITFLTGAGVSTPSGVPDYRSLSGIYHGMEQPEYLLSHQAMVNEPDKFYQFVKKIYHPEAKPNIIHLEIAHLAKEKNVWVVSQNIDGLHAKAKSPQLVNFHGSLYQCHCRKCQQTVDWKEYLHSDKHQACGGQIRPDIVLYGEGFQDGVMEQAAYAVSQAELIVIVGTSFQVHPFCDLVQFRQPSAKILVINQTPVYLAEPYTFIQEDGAVVFKKIQELGADYD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	23	CG2	1	6	1[O],
THR	23	OG1	2	6	1[N], 1[O],
VAL	27	CG1	14	6	6[C], 5[N], 3[O],
VAL	27	CG2	10	6	3[C], 4[O], 3[N],
SER	28	OG	31	6	18[C], 5[O], 3[S], 5[N],
THR	29	OG1	16	6	9[C], 5[N], 2[O],
THR	29	CG2	43	6	24[C], 14[N], 5[O],
PRO	30	CD	10	6	5[C], 5[N],
PRO	30	CG	10	6	5[N], 5[C],
VAL	33	CG1	52	6	5[O], 3[S], 10[N], 34[C],
VAL	33	CG2	29	6	5[O], 6[N], 18[C],
PRO	34	CG	6	6	1[N], 5[C],
PRO	34	CD	20	6	13[C], 1[O], 6[N],
ASP	35	OD1	57	6	32[C], 13[N], 3[S], 7[O], 2[P],
ASP	35	CG	69	6	9[O], 3[S], 2[P], 17[N], 38[C],
ASP	35	OD2	68	6	16[N], 3[S], 2[P], 9[O], 38[C],
TYR	36	CZ	102	6	64[C], 2[P], 3[S], 16[O], 16[N],
TYR	36	CD1	99	6	62[C], 2[P], 3[S], 16[O], 16[N],
TYR	36	CE2	99	6	62[C], 2[P], 3[S], 15[O], 16[N],
TYR	36	CG	96	6	15[O], 3[S], 2[P], 15[N], 61[C],
TYR	36	CE1	100	6	62[C], 16[N], 3[S], 16[O], 2[P],
TYR	36	CD2	98	6	61[C], 15[N], 3[S], 2[P], 16[O],
ARG	37	CZ	44	6	11[O], 2[P], 9[N], 22[C],
ARG	37	CD	44	6	9[N], 10[O], 2[P], 23[C],
ARG	37	CG	41	6	9[N], 2[P], 9[O], 21[C],
ARG	37	NE	48	6	2[P], 9[O], 9[N], 28[C],
SER	38	OG	29	6	1[P], 7[O], 8[N], 13[C],
SER	40	OG	2	6	1[N], 1[C],
ILE	42	CD1	3	6	2[C], 1[O],
ILE	42	CG1	30	6	20[C], 6[N], 3[S], 1[O],
TYR	43	CZ	63	6	40[C], 12[N], 2[S], 1[P], 8[O],
TYR	43	CE1	46	6	9[N], 5[O], 32[C],
TYR	43	CG	18	6	11[C], 1[O], 6[N],
TYR	43	CD1	22	6	14[C], 8[N],
TYR	43	CD2	30	6	16[C], 9[N], 4[O], 1[P],
TYR	43	CE2	55	6	37[C], 8[O], 1[P], 9[N],
GLU	50	OE2	2	6	1[C], 1[O],
GLU	50	CD	2	6	1[C], 1[O],
GLU	50	CG	5	6	2[C], 3[O],
LEU	53	CD1	63	6	41[C], 8[O], 5[S], 9[N],
LEU	53	CD2	42	6	29[C], 6[O], 1[S], 6[N],
LEU	53	CG	46	6	32[C], 6[N], 1[S], 7[O],
PHE	65	CD1	4	6	4[C],
PHE	65	CZ	4	6	3[C],
PHE	65	CE2	1	6	1[C],
PHE	65	CD2	1	6	1[C],
PHE	65	CG	1	6	1[C],
PHE	65	CE1	10	6	9[C],
PHE	68	CG	1	6	1[C],
PHE	68	CE2	24	6	1[N], 2[S], 2[O], 18[C],
PHE	68	CZ	39	6	2[S], 2[O], 5[N], 29[C],
PHE	68	CD2	5	6	4[C], 1[O],
PHE	68	CD1	2	6	2[C],
PHE	68	CE1	24	6	17[C], 2[S], 2[O], 2[N],
VAL	69	CG2	1	6	1[C],
ILE	72	CG2	15	6	9[C], 3[O], 2[N],
ILE	72	CG1	20	6	13[C], 2[N], 1[S], 3[O],
ILE	72	CD1	27	6	19[C], 2[N], 2[S], 3[O],
TYR	73	CD1	15	6	12[C], 1[N], 1[O],
TYR	73	CG	10	6	9[C],
TYR	73	CE2	15	6	13[C], 1[N],
TYR	73	CE1	15	6	1[O], 1[N], 12[C],
TYR	73	CD2	13	6	1[O], 11[C],
TYR	73	CZ	13	6	1[N], 11[C],
ILE	82	CG1	4	6	2[N], 2[C],
ILE	82	CD1	8	6	4[C], 4[N],
HIS	83	CE1	5	6	1[O], 4[N],
HIS	83	CD2	1	6	1[N],
HIS	83	NE2	7	6	1[C], 5[N], 1[O],
SER	99	OG	22	6	4[N], 3[S], 6[O], 9[C],
GLN	100	NE2	27	6	13[C], 3[N], 9[O], 2[P],
GLN	100	OE1	26	6	2[P], 10[O], 4[N], 10[C],
GLN	100	CG	37	6	4[N], 3[S], 8[O], 1[P], 21[C],
GLN	100	CD	27	6	10[O], 2[P], 4[N], 11[C],
ASN	101	OD1	83	6	51[C], 16[N], 3[S], 11[O], 2[P],
ASN	101	ND2	53	6	31[C], 8[O], 3[S], 1[P], 10[N],
ASN	101	CG	74	6	44[C], 16[N], 3[S], 1[P], 10[O],
ILE	102	CG2	90	6	10[O], 4[S], 14[N], 61[C],
ILE	102	CD1	85	6	56[C], 6[O], 3[S], 19[N],
ILE	102	CG1	88	6	60[C], 18[N], 3[S], 6[O],
ASP	103	OD1	32	6	18[C], 6[N], 3[S], 5[O],
ASP	103	CG	38	6	5[O], 3[S], 6[N], 24[C],
ASP	103	OD2	42	6	26[C], 8[N], 3[S], 5[O],
LEU	105	CD1	15	6	5[C], 5[N], 5[O],
LEU	105	CG	14	6	4[C], 5[O], 5[N],
HIS	106	CD2	1	6	1[N],
HIS	106	NE2	2	6	1[O], 1[N],
PHE	117	CE2	2	6	2[O],
PHE	117	CD2	2	6	2[O],
HIS	118	CG	80	6	12[O], 5[S], 11[N], 51[C],
HIS	118	NE2	74	6	11[O], 5[S], 1[P], 11[N], 46[C],
HIS	118	CE1	84	6	54[C], 1[P], 5[S], 13[O], 11[N],
HIS	118	CD2	74	6	8[N], 5[S], 11[O], 50[C],
HIS	118	ND1	95	6	1[P], 5[S], 15[O], 10[N], 64[C],
LEU	121	CD1	18	6	3[N], 2[O], 13[C],
LEU	121	CG	19	6	2[O], 2[N], 14[C],
LEU	121	CD2	20	6	2[N], 2[O], 15[C],
PRO	153	CG	1	6	1[C],
ILE	155	CG2	45	6	34[C], 4[N], 1[S], 5[O],
ILE	155	CG1	24	6	3[N], 20[C],
ILE	155	CD1	24	6	1[O], 2[N], 20[C],
VAL	156	CG2	27	6	4[N], 2[O], 2[S], 19[C],
VAL	156	CG1	36	6	2[S], 6[O], 4[N], 24[C],
LEU	157	CD1	4	6	3[C], 1[N],
LEU	157	CD2	22	6	15[C], 3[N], 2[O], 1[S],
LEU	157	CG	20	6	3[N], 2[O], 1[S], 13[C],
TYR	158	CE1	27	6	3[N], 7[O], 2[S], 15[C],
TYR	158	CE2	4	6	2[C], 2[O],
TYR	158	CG	30	6	2[S], 8[O], 4[N], 16[C],
TYR	158	CD2	15	6	1[N], 5[O], 1[S], 8[C],
TYR	158	CZ	12	6	4[O], 1[S], 7[C],
TYR	158	CD1	33	6	4[N], 9[O], 2[S], 18[C],
GLU	160	OE2	3	6	1[N], 2[C],
GLU	160	CG	9	6	6[C], 1[O], 2[N],
GLU	160	CD	2	6	2[C],
GLU	160	OE1	7	6	2[O], 2[N], 3[C],
PHE	162	CZ	23	6	5[O], 2[S], 3[N], 13[C],
PHE	162	CE2	25	6	5[O], 2[S], 3[N], 15[C],
PHE	162	CE1	16	6	1[N], 1[S], 3[O], 11[C],
PHE	162	CD2	22	6	13[C], 2[S], 4[O], 3[N],
PHE	162	CG	15	6	11[C], 1[N], 1[S], 2[O],
PHE	162	CD1	14	6	10[C], 2[O], 1[S], 1[N],
VAL	183	CG1	7	6	4[C], 2[N], 1[O],
THR	185	OG1	20	6	2[P], 11[O], 7[C],
THR	185	CG2	15	6	5[C], 8[O], 2[P],
SER	186	OG	22	6	9[C], 11[O], 2[P],
PHE	187	CZ	1	6	1[O],
PHE	187	CE2	1	6	1[O],
PHE	187	CD2	1	6	1[O],
PHE	187	CE1	5	6	2[C], 3[O],
PHE	187	CG	3	6	1[P], 2[O],
PHE	187	CD1	5	6	3[O], 2[C],
GLN	188	NE2	5	6	4[O], 1[P],
GLN	188	CD	4	6	1[P], 3[O],
GLN	188	CG	13	6	3[C], 8[O], 2[P],
GLN	188	OE1	1	6	1[O],
VAL	189	CG2	29	6	14[C], 2[P], 1[S], 12[O],
VAL	189	CG1	16	6	1[S], 1[P], 8[O], 6[C],
PRO	191	CD	9	6	6[C], 1[N], 1[S], 1[O],
PRO	191	CG	7	6	4[C], 1[N], 1[S], 1[O],
PHE	192	CE1	15	6	6[C], 6[O], 1[S], 1[P], 1[N],
PHE	192	CG	4	6	1[C], 3[O],
PHE	192	CD2	2	6	1[O], 1[C],
PHE	192	CE2	8	6	3[O], 5[C],
PHE	192	CZ	13	6	9[C], 1[N], 1[S], 2[O],
PHE	192	CD1	11	6	4[C], 1[P], 1[S], 5[O],
ILE	208	CG2	3	6	2[N], 1[C],
ASN	209	CG	19	6	10[C], 5[O], 4[N],
ASN	209	ND2	20	6	1[P], 5[O], 4[N], 10[C],
ASN	209	OD1	22	6	5[N], 6[O], 1[P], 10[C],
GLN	210	CD	19	6	10[C], 5[N], 4[O],
GLN	210	CG	18	6	3[O], 5[N], 10[C],
GLN	210	NE2	19	6	10[C], 5[N], 4[O],
GLN	210	OE1	19	6	10[C], 4[O], 5[N],
Total = 154


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