Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_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 C7_S1
Complex: SUGAR_A_3(1FBH) / Model_82(1FBH/A) = [7.5]	Download	-	-	MSNLTLSQFLQQEKGNLTPELAQVIDTIAATCKTIDQALQKGALAGILGSAGNENVQGETQKKLDVISNDYLIDALKVHPHVGGLASEELDDFTPAQENGEYLVLFDPLDGSSNIDINMCVGTIFSILPAKNAVTQAQDFMQAGTQQVAAGYVLYGPSTMMALTVGNGVAFFTLDPETQTFLLTTENVQVSADTQEFAINASNQRHWEQPVKQYIEELLAGKTSVREKDFNMRWVACMVGDVHRILCRGGIFLYPYDLKDPKKAGRLRLMYEANPMSMLIEQAGGASTTGRVRILEIEPTELHQRVPVIIGSKNEVERVTSYH
Complex: AHM_A_5(1FBG) / Model_84(1FBG/A) = [5.5]	Download	1045.18	2.50	MSNLTLSQFLQQEKGNLTPELAQVIDTIAATCKTIDQALQKGALAGILGSAGNENVQGETQKKLDVISNDYLIDALKVHPHVGGLASEELDDFTPAQENGEYLVLFDPLDGSSNIDINMCVGTIFSILPAKNAVTQAQDFMQAGTQQVAAGYVLYGPSTMMALTVGNGVAFFTLDPETQTFLLTTENVQVSADTQEFAINASNQRHWEQPVKQYIEELLAGKTSVREKDFNMRWVACMVGDVHRILCRGGIFLYPYDLKDPKKAGRLRLMYEANPMSMLIEQAGGASTTGRVRILEIEPTELHQRVPVIIGSKNEVERVTSYH
Complex: FDP_A_2(2QVR) / Model_7(2QVR/A) = [4.7]	Download	520.93	-1.08	MSNLTLSQFLQQEKGNLTPELAQVIDTIAATCKTIDQALQKGALAGILGSAGNENVQGETQKKLDVISNDYLIDALKVHPHVGGLASEELDDFTPAQENGEYLVLFDPLDGSSNIDINMCVGTIFSILPAKNAVTQAQDFMQAGTQQVAAGYVLYGPSTMMALTVGNGVAFFTLDPETQTFLLTTENVQVSADTQEFAINASNQRHWEQPVKQYIEELLAGKTSVREKDFNMRWVACMVGDVHRILCRGGIFLYPYDLKDPKKAGRLRLMYEANPMSMLIEQAGGASTTGRVRILEIEPTELHQRVPVIIGSKNEVERVTSYH
Complex: AHG_B_9(1FPF) / Model_71(1FPF/B) = [4.0]	Download	902.71	1.75	MSNLTLSQFLQQEKGNLTPELAQVIDTIAATCKTIDQALQKGALAGILGSAGNENVQGETQKKLDVISNDYLIDALKVHPHVGGLASEELDDFTPAQENGEYLVLFDPLDGSSNIDINMCVGTIFSILPAKNAVTQAQDFMQAGTQQVAAGYVLYGPSTMMALTVGNGVAFFTLDPETQTFLLTTENVQVSADTQEFAINASNQRHWEQPVKQYIEELLAGKTSVREKDFNMRWVACMVGDVHRILCRGGIFLYPYDLKDPKKAGRLRLMYEANPMSMLIEQAGGASTTGRVRILEIEPTELHQRVPVIIGSKNEVERVTSYH
Complex: F6P_B_8(4GX6) / Model_24(4GX6/B) = [3.9]	Download	753.87	4.00	MSNLTLSQFLQQEKGNLTPELAQVIDTIAATCKTIDQALQKGALAGILGSAGNENVQGETQKKLDVISNDYLIDALKVHPHVGGLASEELDDFTPAQENGEYLVLFDPLDGSSNIDINMCVGTIFSILPAKNAVTQAQDFMQAGTQQVAAGYVLYGPSTMMALTVGNGVAFFTLDPETQTFLLTTENVQVSADTQEFAINASNQRHWEQPVKQYIEELLAGKTSVREKDFNMRWVACMVGDVHRILCRGGIFLYPYDLKDPKKAGRLRLMYEANPMSMLIEQAGGASTTGRVRILEIEPTELHQRVPVIIGSKNEVERVTSYH
Consensus [pKd Mean = 5.12]	-	805 (s=193)	1 (s=2)	MSNLTLSQFLQQEKGNLTPELAQVIDTIAATCKTIDQALQKGALAGILGSAGNENVQGETQKKLDVISNDYLIDALKVHPHVGGLASEELDDFTPAQENGEYLVLFDPLDGSSNIDINMCVGTIFSILPAKNAVTQAQDFMQAGTQQVAAGYVLYGPSTMMALTVGNGVAFFTLDPETQTFLLTTENVQVSADTQEFAINASNQRHWEQPVKQYIEELLAGKTSVREKDFNMRWVACMVGDVHRILCRGGIFLYPYDLKDPKKAGRLRLMYEANPMSMLIEQAGGASTTGRVRILEIEPTELHQRVPVIIGSKNEVERVTSYH

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	55	ND2	1	5	1[O],
GLU	59	OE2	9	5	6[O], 1[P], 2[C],
GLU	59	CD	9	5	2[C], 1[P], 6[O],
GLU	59	CG	4	5	2[O], 1[P], 1[C],
GLU	59	OE1	10	5	2[C], 7[O], 1[P],
GLN	61	CD	2	5	2[O],
GLN	61	CG	2	5	2[O],
GLN	61	NE2	1	5	1[O],
GLN	61	OE1	2	5	2[O],
LYS	62	CG	2	5	2[O],
LYS	62	CE	1	5	1[O],
ASP	65	OD2	16	5	11[O], 5[P],
ASP	65	OD1	8	5	6[O], 2[P],
ASP	65	CG	8	5	7[O], 1[P],
GLU	88	OE2	42	5	5[P], 24[O], 13[C],
GLU	88	CD	39	5	11[C], 23[O], 5[P],
GLU	88	OE1	46	5	12[C], 5[P], 29[O],
GLU	88	CG	25	5	18[O], 4[P], 3[C],
GLU	89	CG	3	5	1[P], 2[O],
GLU	89	OE2	14	5	3[P], 10[O], 1[C],
GLU	89	OE1	7	5	6[O], 1[P],
GLU	89	CD	6	5	1[P], 5[O],
ASP	107	CG	46	5	13[C], 28[O], 5[P],
ASP	107	OD2	54	5	18[C], 5[P], 31[O],
ASP	107	OD1	43	5	30[O], 5[P], 8[C],
PRO	108	CD	5	5	4[O], 1[P],
PRO	108	CG	1	5	1[O],
LEU	109	CD1	1	5	1[O],
LEU	109	CD2	3	5	3[O],
LEU	109	CG	7	5	1[P], 6[O],
ASP	110	CG	82	5	43[O], 5[P], 34[C],
ASP	110	OD2	84	5	5[P], 43[O], 36[C],
ASP	110	OD1	85	5	36[C], 44[O], 5[P],
SER	112	OG	49	5	14[C], 5[P], 30[O],
SER	113	OG	83	5	47[O], 8[P], 28[C],
ASN	114	CG	58	5	24[C], 3[P], 31[O],
ASN	114	OD1	36	5	1[P], 19[O], 16[C],
ASN	114	ND2	86	5	34[C], 45[O], 7[P],
ILE	115	CG1	3	5	3[O],
ILE	115	CD1	3	5	3[O],
MET	119	CG	2	5	2[O],
VAL	121	CG1	13	5	1[C], 12[O],
ILE	124	CD1	22	5	9[C], 13[O],
ILE	124	CG1	8	5	8[O],
ILE	199	CG1	6	5	6[O],
ASN	200	OD1	35	5	6[P], 24[O], 5[C],
ASN	200	CG	40	5	6[P], 24[O], 10[C],
ASN	200	ND2	51	5	14[C], 31[O], 6[P],
SER	202	OG	14	5	12[O], 2[P],
ASN	203	OD1	24	5	18[O], 6[P],
ASN	203	CG	26	5	6[P], 20[O],
ASN	203	ND2	32	5	2[C], 24[O], 6[P],
TRP	234	CE2	70	5	6[P], 38[O], 26[C],
TRP	234	CD2	52	5	28[O], 6[P], 18[C],
TRP	234	CZ3	48	5	6[P], 23[O], 19[C],
TRP	234	CE3	42	5	15[C], 21[O], 6[P],
TRP	234	CZ2	81	5	45[O], 6[P], 30[C],
TRP	234	CD1	53	5	17[C], 6[P], 30[O],
TRP	234	NE1	65	5	23[C], 36[O], 6[P],
TRP	234	CG	44	5	6[P], 24[O], 14[C],
CYS	237	SG	66	5	33[O], 3[P], 30[C],
MET	238	SD	57	5	30[C], 27[O],
MET	238	CE	32	5	17[C], 15[O],
MET	238	CG	60	5	35[C], 25[O],
VAL	239	CG2	15	5	9[O], 6[C],
ASP	241	CG	25	5	15[C], 10[O],
ASP	241	OD2	44	5	22[C], 22[O],
ASP	241	OD1	8	5	3[C], 5[O],
VAL	242	CG2	5	5	5[O],
PHE	252	CD1	15	5	7[O], 8[C],
PHE	252	CD2	14	5	7[O], 7[C],
PHE	252	CE2	35	5	13[O], 22[C],
PHE	252	CG	9	5	3[C], 6[O],
PHE	252	CZ	63	5	30[C], 31[O], 2[P],
PHE	252	CE1	43	5	22[C], 21[O],
TYR	254	CZ	81	5	6[P], 40[O], 35[C],
TYR	254	CG	74	5	31[C], 37[O], 6[P],
TYR	254	CD1	66	5	25[C], 6[P], 35[O],
TYR	254	CE1	70	5	37[O], 6[P], 27[C],
TYR	254	CE2	92	5	35[C], 50[O], 7[P],
TYR	254	CD2	89	5	35[C], 6[P], 48[O],
PRO	255	CD	1	5	1[O],
ASP	257	OD1	5	5	5[O],
ASP	257	OD2	18	5	14[O], 4[P],
ASP	257	CG	9	5	2[P], 7[O],
LYS	259	CG	2	5	2[O],
LYS	259	NZ	16	5	2[C], 11[O], 3[P],
LYS	259	CE	11	5	1[C], 9[O], 1[P],
LYS	259	CD	10	5	1[P], 9[O],
ASP	260	CG	2	5	2[O],
ASP	260	OD1	1	5	1[O],
ASP	260	OD2	9	5	2[P], 7[O],
ARG	266	CD	111	5	64[O], 11[P], 36[C],
ARG	266	NE	114	5	36[C], 11[P], 67[O],
ARG	266	CZ	114	5	11[P], 67[O], 36[C],
ARG	266	CG	107	5	10[P], 61[O], 36[C],
LEU	267	CD2	102	5	11[P], 55[O], 36[C],
LEU	267	CG	79	5	1[P], 42[O], 36[C],
LEU	267	CD1	66	5	30[O], 36[C],
ARG	268	CG	8	5	3[C], 5[O],
ARG	268	CD	21	5	2[P], 13[O], 6[C],
ARG	268	NE	32	5	7[C], 21[O], 4[P],
ARG	268	CZ	56	5	20[C], 31[O], 5[P],
TYR	271	CE2	1	5	1[O],
TYR	271	CD2	1	5	1[O],
TYR	271	CD1	2	5	2[O],
TYR	271	CE1	4	5	4[O],
GLU	272	OE2	77	5	31[C], 5[P], 41[O],
GLU	272	CG	51	5	21[C], 4[P], 26[O],
GLU	272	OE1	77	5	5[P], 41[O], 31[C],
GLU	272	CD	77	5	30[C], 5[P], 42[O],
MET	276	CE	1	5	1[O],
ARG	305	CZ	2	5	2[O],
VAL	308	CG1	2	5	2[O],
Total = 114


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