Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C1_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 C1_S1
Complex: FAD_A_3(3CRZ) / Model_4(3CRZ/A) = [11.1]	Download	551.04	17.50	MSIEKFSVEKVLSVHRWTPTLFSFTMTRPSHFKFTAGQFARIGLKVGDELIVRAYSVVSSPFDETLEFFSIVVPDGAFTSNLQHLKVGDELYLEKIPYGYLTLARYQQPLPHDLWLLATGTGLAPFLSMLQDFETWSNYQKINLVYSVRTAAELAYVDRIQEIAETFGEGHLGFKFIPIITRDPSAPLHERLPVLIENGELEKVAGLELSPASSHVMLCGNPQMVDDTKEALKRCGLTMNRRGEGNIAVENYW
Consensus [pKd Mean = 11.10]	-	551 (s=0)	17 (s=0)	MSIEKFSVEKVLSVHRWTPTLFSFTMTRPSHFKFTAGQFARIGLKVGDELIVRAYSVVSSPFDETLEFFSIVVPDGAFTSNLQHLKVGDELYLEKIPYGYLTLARYQQPLPHDLWLLATGTGLAPFLSMLQDFETWSNYQKINLVYSVRTAAELAYVDRIQEIAETFGEGHLGFKFIPIITRDPSAPLHERLPVLIENGELEKVAGLELSPASSHVMLCGNPQMVDDTKEALKRCGLTMNRRGEGNIAVENYW

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	20	OG1	2	1	1[N], 1[C],
LEU	21	CG	2	1	1[N], 1[O],
LEU	21	CD2	8	1	4[C], 1[O], 3[N],
PHE	22	CD1	1	1	1[O],
PHE	22	CE1	3	1	1[C], 2[O],
PHE	22	CZ	1	1	1[O],
PHE	24	CE2	3	1	1[C], 1[N], 1[O],
PHE	24	CZ	1	1	1[N],
PHE	39	CE1	9	1	1[N], 8[C],
PHE	39	CD2	12	1	9[C], 2[N], 1[O],
PHE	39	CG	13	1	2[N], 1[O], 10[C],
PHE	39	CZ	9	1	8[C], 1[N],
PHE	39	CE2	10	1	8[C], 1[N], 1[O],
PHE	39	CD1	10	1	9[C], 1[N],
ILE	42	CD1	11	1	5[C], 2[N], 4[O],
ILE	42	CG1	9	1	1[N], 3[O], 5[C],
ILE	51	CG1	1	1	1[O],
ILE	51	CG2	4	1	1[P], 3[O],
ARG	53	CD	25	1	10[O], 3[N], 10[C], 2[P],
ARG	53	NE	20	1	1[N], 10[O], 7[C], 2[P],
ARG	53	CZ	17	1	10[O], 2[P], 5[C],
ARG	53	CG	24	1	10[O], 3[N], 2[P], 9[C],
TYR	55	CE1	32	1	10[O], 6[N], 1[P], 15[C],
TYR	55	CD1	28	1	6[O], 6[N], 1[P], 15[C],
TYR	55	CZ	31	1	6[N], 8[O], 1[P], 16[C],
TYR	55	CE2	26	1	6[N], 6[O], 14[C],
TYR	55	CG	26	1	15[C], 6[O], 5[N],
TYR	55	CD2	23	1	13[C], 5[O], 5[N],
SER	56	OG	19	1	13[C], 4[N], 2[O],
VAL	58	CG1	6	1	2[N], 1[O], 3[C],
VAL	58	CG2	1	1	1[O],
PHE	68	CD2	1	1	1[O],
PHE	68	CD1	6	1	2[N], 1[O], 3[C],
PHE	68	CZ	1	1	1[O],
PHE	68	CG	5	1	3[C], 1[N], 1[O],
PHE	68	CE1	5	1	2[N], 1[O], 2[C],
PHE	69	CE1	4	1	1[C], 1[N], 2[O],
PHE	69	CD1	5	1	2[O], 1[N], 2[C],
PHE	69	CD2	8	1	3[N], 2[O], 3[C],
PHE	69	CG	7	1	3[C], 2[O], 2[N],
PHE	69	CZ	4	1	1[C], 2[O], 1[N],
PHE	69	CE2	6	1	2[O], 2[N], 2[C],
SER	70	OG	22	1	11[C], 1[P], 5[O], 5[N],
ILE	71	CG2	42	1	20[C], 2[P], 8[N], 12[O],
ILE	71	CG1	33	1	9[O], 7[N], 16[C], 1[P],
ILE	71	CD1	19	1	10[C], 2[O], 7[N],
VAL	72	CG2	1	1	1[O],
VAL	72	CG1	1	1	1[O],
VAL	73	CG1	28	1	11[O], 3[N], 2[P], 12[C],
VAL	73	CG2	37	1	6[N], 13[O], 16[C], 2[P],
PRO	74	CD	5	1	3[C], 2[O],
PHE	78	CG	14	1	2[P], 4[C], 8[O],
PHE	78	CZ	8	1	4[O], 3[C], 1[P],
PHE	78	CE1	7	1	4[O], 1[P], 2[C],
PHE	78	CE2	13	1	1[N], 6[O], 5[C], 1[P],
PHE	78	CD2	18	1	9[O], 1[N], 6[C], 2[P],
PHE	78	CD1	8	1	4[O], 3[C], 1[P],
THR	79	OG1	29	1	11[O], 4[N], 12[C], 2[P],
THR	79	CG2	31	1	6[N], 11[O], 12[C], 2[P],
SER	80	OG	4	1	1[P], 3[O],
LEU	82	CG	3	1	1[C], 2[O],
LEU	82	CD1	1	1	1[O],
LEU	82	CD2	11	1	1[P], 4[C], 2[N], 4[O],
TYR	98	CD1	3	1	3[C],
TYR	98	CZ	5	1	5[C],
TYR	98	CD2	1	1	1[C],
TYR	98	CE1	5	1	5[C],
TYR	98	CE2	3	1	3[C],
TYR	98	CG	1	1	1[C],
LEU	101	CD1	2	1	2[C],
LEU	101	CG	1	1	1[C],
THR	119	OG1	2	1	1[C], 1[N],
THR	121	OG1	30	1	9[N], 4[O], 17[C],
THR	121	CG2	23	1	11[C], 3[O], 9[N],
PRO	125	CD	9	1	6[C], 2[N], 1[O],
PRO	125	CG	6	1	4[C], 1[N], 1[O],
CYS	219	SG	13	1	1[O], 2[N], 10[C],
ASN	221	ND2	6	1	2[N], 4[C],
ASN	221	CG	10	1	4[N], 6[C],
ASN	221	OD1	13	1	1[O], 5[N], 7[C],
PRO	222	CD	5	1	2[N], 3[C],
PRO	222	CG	1	1	1[C],
GLU	250	OE1	14	1	11[C], 2[N], 1[O],
GLU	250	CG	9	1	1[N], 8[C],
GLU	250	CD	10	1	1[N], 9[C],
GLU	250	OE2	9	1	8[C], 1[N],
ASN	251	CG	5	1	5[C],
ASN	251	OD1	2	1	2[C],
ASN	251	ND2	5	1	5[C],
Total = 89


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