Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: FAD_B_3(2BC1) / Model_25(2BC1/B) = [12.5]	Download	687.05	10.34	MKVVVIGCTHAGTAAVKSILKNHPEAEVTVYERNDNISFLSCGIALYVGGVVKDPAGLFYSNPEELSSLGATVKMEHDVTDVDTENKTVTAKDLKTGETETVSYDKLVMTTGSWPIIPPISGIDAKNVLLCKNYNQANEIIAQAKEAKRVVIVGGGYIGIELVEAFVESGKQVTLIDGLDRILNKYLDKPFTDILEKELTDRGVTLALGENVTEFITDEEGKVKQVATPTDTFDTDMVILCVGFRPNTKLIEGKVDTLPNGAIKVNEYMQTSNPDIFAAGDSAVVNYNPSGTQNYIPLATNAVRQGLLVGNNLTDHKMAYRGTQGTSGLYLFGWTIGSTGVTKESATLNDLEVQATVFEDNYRPEFMPTTEKVMMELVYEKGTNRIVGAQFMSKYDITQSANTMSLAVQNKMTVEDLALSDFFFQPHFDRPWNYLNLLAQAALGEIETAQ
Consensus [pKd Mean = 12.50]	-	687 (s=0)	10 (s=0)	MKVVVIGCTHAGTAAVKSILKNHPEAEVTVYERNDNISFLSCGIALYVGGVVKDPAGLFYSNPEELSSLGATVKMEHDVTDVDTENKTVTAKDLKTGETETVSYDKLVMTTGSWPIIPPISGIDAKNVLLCKNYNQANEIIAQAKEAKRVVIVGGGYIGIELVEAFVESGKQVTLIDGLDRILNKYLDKPFTDILEKELTDRGVTLALGENVTEFITDEEGKVKQVATPTDTFDTDMVILCVGFRPNTKLIEGKVDTLPNGAIKVNEYMQTSNPDIFAAGDSAVVNYNPSGTQNYIPLATNAVRQGLLVGNNLTDHKMAYRGTQGTSGLYLFGWTIGSTGVTKESATLNDLEVQATVFEDNYRPEFMPTTEKVMMELVYEKGTNRIVGAQFMSKYDITQSANTMSLAVQNKMTVEDLALSDFFFQPHFDRPWNYLNLLAQAALGEIETAQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	6	CD1	8	1	4[C], 4[N],
ILE	6	CG1	9	1	5[N], 4[C],
ILE	6	CG2	14	1	8[C], 5[N], 1[O],
CYS	8	SG	8	1	5[C], 1[N], 2[O],
THR	9	OG1	26	1	13[O], 10[C], 1[N], 2[P],
THR	9	CG2	24	1	11[O], 9[C], 2[N], 2[P],
HIS	10	NE2	26	1	8[O], 2[P], 12[C], 4[N],
HIS	10	CG	21	1	2[N], 7[C], 2[P], 10[O],
HIS	10	CD2	25	1	11[O], 2[N], 10[C], 2[P],
HIS	10	ND1	19	1	2[N], 7[C], 1[P], 9[O],
HIS	10	CE1	20	1	3[N], 9[C], 1[P], 7[O],
THR	13	OG1	2	1	2[O],
VAL	30	CG1	2	1	1[C], 1[N],
TYR	31	CE1	1	1	1[C],
TYR	31	CD1	3	1	1[C], 2[N],
TYR	31	CE2	1	1	1[C],
TYR	31	CG	4	1	2[N], 2[C],
TYR	31	CD2	3	1	2[N], 1[C],
GLU	32	OE2	16	1	1[P], 2[N], 8[C], 5[O],
GLU	32	OE1	13	1	2[N], 7[C], 4[O],
GLU	32	CG	18	1	4[O], 4[N], 10[C],
GLU	32	CD	15	1	4[O], 2[N], 9[C],
ARG	33	CG	18	1	10[C], 5[N], 3[O],
ARG	33	NE	15	1	2[O], 8[C], 5[N],
ARG	33	CD	18	1	3[O], 5[N], 10[C],
ARG	33	CZ	13	1	5[N], 7[C], 1[O],
ASN	34	OD1	5	1	2[O], 3[C],
ASN	34	ND2	8	1	4[O], 4[C],
ASN	34	CG	8	1	1[N], 4[C], 3[O],
ASN	36	OD1	3	1	2[O], 1[C],
ASN	36	CG	2	1	2[O],
ASN	36	ND2	1	1	1[O],
ILE	37	CG2	8	1	1[N], 4[C], 3[O],
ILE	37	CG1	1	1	1[O],
ILE	37	CD1	1	1	1[O],
PHE	39	CE2	5	1	4[C], 1[O],
PHE	39	CD2	4	1	3[O], 1[C],
LEU	40	CD1	15	1	4[O], 7[C], 4[N],
LEU	40	CD2	1	1	1[O],
LEU	40	CG	11	1	2[O], 3[N], 6[C],
SER	41	OG	30	1	8[O], 1[P], 17[C], 4[N],
CYS	42	SG	20	1	3[O], 13[C], 4[N],
ILE	44	CG1	8	1	8[C],
ILE	44	CG2	5	1	5[C],
ILE	44	CD1	9	1	1[O], 8[C],
TYR	60	CZ	5	1	1[C], 4[O],
TYR	60	CE2	2	1	2[O],
TYR	60	CE1	1	1	1[O],
MET	75	CE	2	1	1[O], 1[N],
HIS	77	CG	1	1	1[C],
ASP	78	CG	12	1	6[C], 5[N], 1[O],
ASP	78	OD1	10	1	5[C], 5[N],
ASP	78	OD2	13	1	5[N], 7[C], 1[O],
VAL	79	CG1	8	1	4[N], 4[C],
VAL	79	CG2	9	1	4[C], 5[N],
THR	80	CG2	3	1	2[N], 1[C],
MET	109	CE	9	1	4[N], 5[C],
MET	109	SD	4	1	2[C], 2[N],
THR	110	OG1	20	1	6[O], 9[C], 3[N], 2[P],
THR	110	CG2	7	1	4[O], 2[C], 1[P],
THR	111	CG2	18	1	3[O], 10[C], 5[N],
THR	111	OG1	20	1	5[N], 10[C], 5[O],
SER	113	OG	17	1	8[O], 2[P], 7[C],
TRP	114	CD1	16	1	8[C], 2[N], 1[P], 5[O],
TRP	114	CZ3	5	1	3[C], 2[N],
TRP	114	CE2	16	1	9[C], 4[N], 3[O],
TRP	114	CG	7	1	2[N], 4[C], 1[O],
TRP	114	CE3	2	1	1[C], 1[N],
TRP	114	CD2	7	1	3[N], 3[C], 1[O],
TRP	114	NE1	19	1	1[P], 4[N], 9[C], 5[O],
TRP	114	CZ2	15	1	2[O], 5[N], 8[C],
PRO	115	CD	1	1	1[O],
CYS	131	SG	6	1	6[C],
LYS	132	CE	27	1	12[O], 2[P], 13[C],
LYS	132	NZ	27	1	12[O], 2[P], 13[C],
LYS	132	CG	16	1	6[O], 1[P], 9[C],
LYS	132	CD	15	1	1[P], 7[C], 7[O],
ASN	133	CG	7	1	5[O], 2[C],
ASN	133	ND2	4	1	2[O], 2[C],
ASN	133	OD1	11	1	5[O], 1[P], 5[C],
TYR	157	CG	17	1	4[N], 12[C], 1[O],
TYR	157	CE1	23	1	15[C], 4[N], 4[O],
TYR	157	CD1	19	1	4[N], 13[C], 2[O],
TYR	157	CZ	23	1	4[N], 15[C], 4[O],
TYR	157	CE2	21	1	3[O], 4[N], 14[C],
TYR	157	CD2	17	1	1[O], 4[N], 12[C],
ILE	158	CG2	10	1	2[N], 8[C],
ILE	158	CG1	18	1	13[C], 3[N], 2[O],
ILE	158	CD1	18	1	1[O], 14[C], 3[N],
GLU	161	CD	13	1	2[N], 10[C], 1[O],
GLU	161	OE2	11	1	1[O], 2[N], 8[C],
GLU	161	CG	8	1	1[O], 1[N], 6[C],
GLU	161	OE1	15	1	1[O], 11[C], 3[N],
LEU	162	CD2	5	1	5[C],
LEU	162	CG	5	1	5[C],
LEU	162	CD1	5	1	5[C],
CYS	241	SG	3	1	3[C],
PHE	244	CZ	13	1	1[O], 11[C], 1[N],
PHE	244	CG	5	1	1[O], 4[C],
PHE	244	CD2	4	1	3[C], 1[O],
PHE	244	CE1	14	1	2[O], 11[C], 1[N],
PHE	244	CE2	10	1	2[O], 8[C],
PHE	244	CD1	9	1	1[N], 7[C], 1[O],
ASN	247	CG	16	1	9[C], 3[N], 1[P], 3[O],
ASN	247	ND2	19	1	5[O], 1[P], 4[N], 9[C],
ASN	247	OD1	10	1	1[O], 3[N], 6[C],
LEU	250	CD1	10	1	5[C], 5[N],
LEU	250	CG	8	1	5[C], 3[N],
LEU	250	CD2	6	1	3[N], 3[C],
ASP	281	OD2	25	1	10[O], 2[P], 2[N], 11[C],
ASP	281	OD1	21	1	2[P], 7[C], 2[N], 10[O],
ASP	281	CG	22	1	2[P], 2[N], 8[C], 10[O],
SER	282	OG	7	1	5[O], 1[C], 1[P],
TYR	295	CZ	1	1	1[O],
ILE	296	CG2	1	1	1[O],
PRO	297	CD	3	1	2[C], 1[O],
PRO	297	CG	6	1	1[O], 1[N], 4[C],
LEU	298	CD2	20	1	12[C], 4[N], 4[O],
LEU	298	CG	18	1	4[O], 10[C], 4[N],
LEU	298	CD1	11	1	2[O], 6[C], 3[N],
THR	300	OG1	9	1	3[O], 2[N], 4[C],
THR	300	CG2	4	1	1[C], 2[N], 1[O],
ASN	301	ND2	2	1	2[O],
ASN	301	OD1	1	1	1[O],
ASN	301	CG	2	1	2[O],
VAL	303	CG2	2	1	2[O],
GLN	305	CD	1	1	1[O],
GLN	305	OE1	1	1	1[O],
LEU	329	CD1	1	1	1[O],
Total = 129


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