Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: FAD_B_10(5VT3) / Model_23(5VT3/B) = [13.7]	Download	759.35	23.50	MSARHSRLIILGSGPAGYSAAVYAARANLKPTLIAGLQLGGQLTTTTEVDNWPGDPEGLTGPVLMDRMQAHAERFGTELVYDHINEVDLNVRPFVLKGDMDEYTCDALIIATGATAQYLGLESEQKFMGQGVSACATCDGFFYKNQNVMVVGGGNTAVEEALYLSNIAEHVTLVHRRDSLRSEKILQDHLFAKEKESKISIVWNHEVEEVLGDNTGVTGVRLKSTKDDSKQEVQVQGLFIAIGHKPNTSMFEGQLNLRDGYIQVQSGTSGNATATSVAGVFAAGDVADSIYRQAITSAGSGCMAALDAEKYLDNL
Complex: FDA_A_2(4JNQ) / Model_10(4JNQ/A) = [13.4]	Download	1262.25	21.11	MSARHSRLIILGSGPAGYSAAVYAARANLKPTLIAGLQLGGQLTTTTEVDNWPGDPEGLTGPVLMDRMQAHAERFGTELVYDHINEVDLNVRPFVLKGDMDEYTCDALIIATGATAQYLGLESEQKFMGQGVSACATCDGFFYKNQNVMVVGGGNTAVEEALYLSNIAEHVTLVHRRDSLRSEKILQDHLFAKEKESKISIVWNHEVEEVLGDNTGVTGVRLKSTKDDSKQEVQVQGLFIAIGHKPNTSMFEGQLNLRDGYIQVQSGTSGNATATSVAGVFAAGDVADSIYRQAITSAGSGCMAALDAEKYLDNL
Complex: NAP_A_3(5VT3) / Model_3(5VT3/A) = [11.1]	Download	2180.21	17.03	MSARHSRLIILGSGPAGYSAAVYAARANLKPTLIAGLQLGGQLTTTTEVDNWPGDPEGLTGPVLMDRMQAHAERFGTELVYDHINEVDLNVRPFVLKGDMDEYTCDALIIATGATAQYLGLESEQKFMGQGVSACATCDGFFYKNQNVMVVGGGNTAVEEALYLSNIAEHVTLVHRRDSLRSEKILQDHLFAKEKESKISIVWNHEVEEVLGDNTGVTGVRLKSTKDDSKQEVQVQGLFIAIGHKPNTSMFEGQLNLRDGYIQVQSGTSGNATATSVAGVFAAGDVADSIYRQAITSAGSGCMAALDAEKYLDNL
Complex: CIT_B_9(3ITJ) / Model_30(3ITJ/B) = [3.3]	Download	716.64	-8.46	MSARHSRLIILGSGPAGYSAAVYAARANLKPTLIAGLQLGGQLTTTTEVDNWPGDPEGLTGPVLMDRMQAHAERFGTELVYDHINEVDLNVRPFVLKGDMDEYTCDALIIATGATAQYLGLESEQKFMGQGVSACATCDGFFYKNQNVMVVGGGNTAVEEALYLSNIAEHVTLVHRRDSLRSEKILQDHLFAKEKESKISIVWNHEVEEVLGDNTGVTGVRLKSTKDDSKQEVQVQGLFIAIGHKPNTSMFEGQLNLRDGYIQVQSGTSGNATATSVAGVFAAGDVADSIYRQAITSAGSGCMAALDAEKYLDNL
Consensus [pKd Mean = 10.38]	-	1229 (s=589)	13 (s=12)	MSARHSRLIILGSGPAGYSAAVYAARANLKPTLIAGLQLGGQLTTTTEVDNWPGDPEGLTGPVLMDRMQAHAERFGTELVYDHINEVDLNVRPFVLKGDMDEYTCDALIIATGATAQYLGLESEQKFMGQGVSACATCDGFFYKNQNVMVVGGGNTAVEEALYLSNIAEHVTLVHRRDSLRSEKILQDHLFAKEKESKISIVWNHEVEEVLGDNTGVTGVRLKSTKDDSKQEVQVQGLFIAIGHKPNTSMFEGQLNLRDGYIQVQSGTSGNATATSVAGVFAAGDVADSIYRQAITSAGSGCMAALDAEKYLDNL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	10	CG2	1	4	1[O],
LEU	11	CD2	19	4	9[C], 10[N],
LEU	11	CD1	22	4	10[N], 11[C], 1[O],
LEU	11	CG	23	4	1[O], 12[C], 10[N],
SER	13	OG	33	4	2[P], 4[N], 16[C], 11[O],
PRO	15	CD	42	4	4[P], 22[O], 16[C],
PRO	15	CG	46	4	16[C], 22[O], 4[P], 4[N],
TYR	18	CD2	4	4	4[O],
TYR	18	CE2	2	4	2[O],
TYR	18	CD1	1	4	1[O],
TYR	18	CE1	1	4	1[O],
TYR	18	CZ	2	4	2[O],
TYR	18	CG	3	4	3[O],
SER	19	OG	2	4	2[O],
LEU	33	CD2	4	4	1[N], 2[C], 1[O],
LEU	33	CG	1	4	1[O],
ILE	34	CD1	6	4	2[C], 4[N],
ILE	34	CG2	21	4	2[O], 10[C], 9[N],
ILE	34	CG1	10	4	4[N], 6[C],
LEU	37	CD1	10	4	4[N], 2[O], 4[C],
LEU	37	CD2	12	4	2[O], 6[C], 4[N],
LEU	37	CG	20	4	2[O], 11[C], 7[N],
GLN	38	OE1	35	4	2[P], 2[N], 13[C], 18[O],
GLN	38	NE2	18	4	2[P], 10[O], 6[C],
GLN	38	CG	26	4	2[P], 1[N], 11[C], 12[O],
GLN	38	CD	26	4	12[O], 12[C], 2[P],
LEU	39	CD1	8	4	4[O], 4[C],
LEU	39	CD2	1	4	1[O],
LEU	39	CG	6	4	4[O], 2[C],
GLN	42	NE2	62	4	21[O], 33[C], 4[P], 4[N],
GLN	42	OE1	62	4	4[P], 5[N], 35[C], 18[O],
GLN	42	CD	65	4	4[N], 4[P], 20[O], 37[C],
GLN	42	CG	63	4	34[C], 21[O], 4[P], 4[N],
LEU	43	CD2	66	4	10[N], 1[P], 40[C], 15[O],
LEU	43	CD1	55	4	8[N], 4[P], 27[C], 16[O],
LEU	43	CG	65	4	33[C], 20[O], 4[P], 8[N],
THR	44	OG1	5	4	4[O], 1[C],
THR	44	CG2	6	4	1[C], 5[O],
THR	45	CG2	10	4	10[C],
THR	45	OG1	22	4	2[O], 16[C], 4[N],
THR	46	OG1	40	4	9[N], 28[C], 3[O],
THR	46	CG2	46	4	9[N], 32[C], 5[O],
GLU	48	OE2	1	4	1[O],
GLU	48	CG	5	4	2[N], 2[O], 1[C],
GLU	48	CD	3	4	2[O], 1[N],
GLU	48	OE1	3	4	2[C], 1[N],
VAL	49	CG2	36	4	9[N], 20[C], 7[O],
VAL	49	CG1	26	4	9[N], 5[O], 12[C],
ASP	50	CG	9	4	3[N], 3[C], 3[O],
ASP	50	OD2	9	4	3[C], 3[O], 3[N],
ASP	50	OD1	20	4	9[C], 5[O], 6[N],
ASN	51	OD1	34	4	19[C], 5[O], 10[N],
ASN	51	ND2	35	4	10[N], 6[O], 19[C],
ASN	51	CG	28	4	5[O], 13[C], 10[N],
TRP	52	CZ3	4	4	2[N], 1[O], 1[C],
TRP	52	CD2	4	4	2[O], 1[C], 1[N],
TRP	52	NE1	2	4	1[C], 1[O],
TRP	52	CG	8	4	2[O], 3[C], 3[N],
TRP	52	CE3	4	4	1[C], 1[O], 2[N],
TRP	52	CD1	5	4	2[C], 1[O], 2[N],
PRO	53	CD	2	4	2[O],
LEU	59	CD1	3	4	1[C], 1[O], 1[N],
LEU	64	CD2	10	4	3[O], 4[C], 3[N],
MET	65	CG	6	4	5[O], 1[C],
MET	65	CE	19	4	4[P], 2[C], 13[O],
MET	65	SD	15	4	2[C], 10[O], 3[P],
MET	68	SD	1	4	1[O],
LEU	79	CD1	1	4	1[O],
ASP	82	OD1	4	4	2[C], 2[N],
ASP	82	CG	4	4	2[C], 2[N],
HIS	83	NE2	27	4	10[N], 14[C], 3[O],
HIS	83	ND1	25	4	2[O], 13[C], 10[N],
HIS	83	CE1	26	4	10[N], 13[C], 3[O],
HIS	83	CG	26	4	10[N], 14[C], 2[O],
HIS	83	CD2	25	4	10[N], 3[O], 12[C],
ILE	84	CG1	18	4	8[C], 10[N],
ILE	84	CG2	15	4	8[C], 7[N],
ILE	84	CD1	14	4	8[C], 6[N],
ASN	85	OD1	5	4	2[N], 3[C],
ASN	85	CG	4	4	3[N], 1[C],
ASN	85	ND2	2	4	2[N],
VAL	87	CG1	2	4	2[N],
VAL	87	CG2	3	4	2[N], 1[C],
LEU	96	CD2	3	4	1[C], 2[N],
ASP	99	OD1	1	4	1[N],
ILE	110	CG2	9	4	2[N], 2[O], 5[C],
THR	112	CG2	39	4	9[O], 20[C], 10[N],
THR	112	OG1	40	4	10[N], 20[C], 10[O],
THR	115	OG1	12	4	1[P], 7[C], 4[O],
THR	115	CG2	15	4	2[N], 9[C], 4[O],
GLN	117	OE1	18	4	5[O], 7[C], 1[P], 5[N],
GLN	117	CG	5	4	2[C], 1[O], 2[N],
GLN	117	CD	10	4	5[C], 2[O], 3[N],
GLN	117	NE2	5	4	1[N], 2[C], 2[O],
TYR	118	CE2	4	4	4[C],
TYR	118	CG	1	4	1[C],
TYR	118	CD1	2	4	2[C],
TYR	118	CD2	2	4	2[C],
TYR	118	CZ	6	4	6[C],
TYR	118	CE1	4	4	4[C],
LEU	119	CD1	7	4	3[N], 4[C],
LEU	119	CD2	12	4	5[N], 6[C], 1[O],
LEU	119	CG	10	4	5[N], 5[C],
MET	128	SD	5	4	5[C],
MET	128	CE	3	4	3[C],
MET	128	CG	3	4	3[C],
SER	133	OG	9	4	1[N], 8[C],
CYS	135	SG	24	4	16[C], 4[O], 4[N],
THR	137	CG2	10	4	2[O], 6[C], 2[N],
THR	137	OG1	1	4	1[C],
CYS	138	SG	23	4	4[O], 15[C], 4[N],
ASP	139	OD1	10	4	1[O], 7[C], 2[N],
ASP	139	OD2	12	4	1[O], 10[C], 1[N],
ASP	139	CG	9	4	7[C], 1[O], 1[N],
PHE	142	CE2	1	4	1[O],
VAL	151	CG2	3	4	2[N], 1[C],
VAL	151	CG1	12	4	1[O], 6[C], 5[N],
ASN	155	OD1	34	4	3[N], 1[P], 13[O], 17[C],
ASN	155	CG	45	4	5[N], 2[P], 16[O], 22[C],
ASN	155	ND2	45	4	2[P], 6[N], 16[O], 21[C],
THR	156	CG2	39	4	2[N], 2[P], 12[O], 23[C],
THR	156	OG1	55	4	4[N], 2[P], 31[C], 18[O],
VAL	158	CG2	2	4	2[O],
GLU	159	OE2	30	4	4[N], 21[C], 5[O],
GLU	159	OE1	38	4	26[C], 6[O], 6[N],
GLU	159	CG	22	4	16[C], 3[O], 3[N],
GLU	159	CD	31	4	22[C], 4[O], 5[N],
GLU	160	CD	8	4	5[C], 3[O],
GLU	160	CG	7	4	6[C], 1[O],
GLU	160	OE2	5	4	5[C],
GLU	160	OE1	8	4	4[O], 4[C],
VAL	174	CG1	2	4	1[C], 1[N],
HIS	175	CG	15	4	6[O], 6[C], 1[P], 2[N],
HIS	175	NE2	16	4	1[P], 2[N], 6[O], 7[C],
HIS	175	CE1	21	4	1[P], 4[N], 7[O], 9[C],
HIS	175	ND1	20	4	7[O], 9[C], 3[N], 1[P],
HIS	175	CD2	13	4	1[P], 2[N], 6[O], 4[C],
ARG	176	NE	22	4	1[P], 5[N], 6[O], 10[C],
ARG	176	CD	21	4	6[O], 9[C], 1[P], 5[N],
ARG	176	CG	21	4	9[C], 6[O], 1[P], 5[N],
ARG	176	CZ	22	4	10[C], 6[O], 1[P], 5[N],
ARG	177	CG	7	4	1[C], 5[O], 1[P],
ARG	177	CD	9	4	3[C], 5[O], 1[P],
ARG	177	CZ	10	4	1[P], 5[O], 4[C],
ARG	177	NE	12	4	6[O], 4[C], 1[N], 1[P],
SER	179	OG	1	4	1[O],
LEU	180	CD2	4	4	2[C], 2[O],
LEU	180	CG	1	4	1[O],
ARG	181	CG	34	4	11[C], 19[O], 3[P], 1[N],
ARG	181	NE	36	4	1[N], 3[P], 19[O], 13[C],
ARG	181	CD	36	4	19[O], 13[C], 1[N], 3[P],
ARG	181	CZ	32	4	17[O], 12[C], 1[N], 2[P],
SER	182	OG	3	4	2[O], 1[C],
GLU	183	CG	14	4	7[C], 5[O], 2[N],
GLU	183	OE2	16	4	6[O], 8[C], 2[N],
GLU	183	OE1	16	4	3[N], 8[C], 5[O],
GLU	183	CD	17	4	6[O], 8[C], 3[N],
ILE	185	CG2	1	4	1[N],
LEU	186	CG	9	4	1[N], 4[O], 4[C],
LEU	186	CD1	22	4	7[O], 12[C], 3[N],
LEU	186	CD2	7	4	1[N], 3[C], 3[O],
GLU	206	OE2	8	4	3[N], 1[O], 4[C],
GLU	206	CD	7	4	4[C], 3[N],
GLU	206	CG	7	4	3[N], 4[C],
GLU	206	OE1	5	4	2[C], 3[N],
VAL	207	CG2	3	4	2[N], 1[C],
ILE	240	CG2	8	4	4[N], 4[C],
ILE	242	CG1	21	4	5[N], 10[C], 6[O],
ILE	242	CG2	20	4	5[N], 5[O], 10[C],
ILE	242	CD1	15	4	9[C], 1[O], 5[N],
HIS	244	ND1	42	4	22[C], 16[O], 1[N], 3[P],
HIS	244	NE2	38	4	24[C], 11[O], 2[N], 1[P],
HIS	244	CD2	33	4	22[C], 10[O], 1[P],
HIS	244	CG	32	4	17[C], 13[O], 2[P],
HIS	244	CE1	42	4	2[N], 2[P], 24[C], 14[O],
PRO	246	CG	1	4	1[O],
PRO	246	CD	2	4	1[O], 1[C],
ASN	247	OD1	28	4	8[N], 16[C], 4[O],
ASN	247	ND2	40	4	19[C], 10[O], 1[P], 10[N],
ASN	247	CG	36	4	1[P], 9[N], 19[C], 7[O],
SER	249	OG	4	4	2[C], 2[N],
MET	250	CE	13	4	1[O], 6[C], 6[N],
MET	250	SD	12	4	6[N], 6[C],
MET	250	CG	13	4	7[C], 6[N],
PHE	251	CE2	12	4	7[C], 5[N],
PHE	251	CD1	1	4	1[N],
PHE	251	CZ	14	4	7[C], 7[N],
PHE	251	CD2	3	4	1[C], 2[N],
PHE	251	CE1	5	4	3[N], 2[C],
TYR	261	CG	1	4	1[O],
TYR	261	CZ	5	4	2[O], 3[C],
TYR	261	CE2	3	4	1[O], 2[C],
TYR	261	CE1	6	4	3[O], 3[C],
TYR	261	CD1	3	4	2[C], 1[O],
TYR	261	CD2	1	4	1[O],
ASP	285	OD1	46	4	17[C], 20[O], 5[N], 4[P],
ASP	285	CG	48	4	4[N], 4[P], 22[O], 18[C],
ASP	285	OD2	61	4	24[O], 28[C], 5[N], 4[P],
VAL	286	CG2	8	4	3[C], 4[O], 1[N],
VAL	286	CG1	8	4	6[O], 2[P],
ASP	288	CG	3	4	3[O],
ASP	288	OD2	7	4	2[C], 5[O],
ASP	288	OD1	1	4	1[O],
SER	289	OG	5	4	4[C], 1[O],
ILE	290	CG2	1	4	1[O],
TYR	291	CG	1	4	1[O],
ARG	292	CZ	30	4	15[O], 12[C], 2[P], 1[N],
ARG	292	CG	30	4	11[O], 17[C], 1[P], 1[N],
ARG	292	CD	29	4	1[N], 2[P], 14[C], 12[O],
ARG	292	NE	28	4	10[C], 15[O], 1[N], 2[P],
GLN	293	CD	51	4	10[N], 30[C], 11[O],
GLN	293	NE2	54	4	12[O], 32[C], 10[N],
GLN	293	CG	43	4	10[O], 25[C], 8[N],
GLN	293	OE1	52	4	30[C], 12[O], 10[N],
ILE	295	CD1	4	4	1[C], 2[O], 1[N],
ILE	295	CG1	5	4	1[C], 2[O], 2[N],
ILE	295	CG2	5	4	2[N], 2[O], 1[C],
THR	296	CG2	2	4	2[O],
THR	296	OG1	20	4	2[N], 11[C], 7[O],
SER	297	OG	42	4	12[C], 22[O], 4[N], 4[P],
SER	300	OG	9	4	1[C], 6[O], 2[P],
Total = 221


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