Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C7_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C7_S1
Complex: PBG_A_2(5MHB) / Model_1(5MHB/A) = [6.6]	Download	390.42	16.75	MSKMKSPILRLRRLRRTKAIRGLLCENNFSVEDLVQPIFIEESITQPIPISTMPGIYRLPEQDIEQEVKALYALGIRCVMPFGISHHKDSMGSDTWSDTGLLVRMIKAIKSSCPEMIVTPDICFCEYTTHGHCGVMIHDQISNDLTVENLIKQSLAAAKAGADMLAPSGMMDGQVGAIREALDQAGYHNVLIMAHAIKFASALYGPFRVAVDSNLVGDRHSYQLDYANTRQALREAALDESEGADLLIVKPGMFYLDILSQLRAQTKLPLAAYQVGGEYAAIKFAAIAKALDERKTVIESITAFKRAGADVIITYFAKDIAIWHNEF
Complex: KAH_A_2(1H7P) / Model_61(1H7P/A) = [3.2]	Download	357.32	23.24	MSKMKSPILRLRRLRRTKAIRGLLCENNFSVEDLVQPIFIEESITQPIPISTMPGIYRLPEQDIEQEVKALYALGIRCVMPFGISHHKDSMGSDTWSDTGLLVRMIKAIKSSCPEMIVTPDICFCEYTTHGHCGVMIHDQISNDLTVENLIKQSLAAAKAGADMLAPSGMMDGQVGAIREALDQAGYHNVLIMAHAIKFASALYGPFRVAVDSNLVGDRHSYQLDYANTRQALREAALDESEGADLLIVKPGMFYLDILSQLRAQTKLPLAAYQVGGEYAAIKFAAIAKALDERKTVIESITAFKRAGADVIITYFAKDIAIWHNEF
Complex: GOL_A_8(5MHB) / Model_1(5MHB/A) = [3.1]	Download	486.40	15.08	MSKMKSPILRLRRLRRTKAIRGLLCENNFSVEDLVQPIFIEESITQPIPISTMPGIYRLPEQDIEQEVKALYALGIRCVMPFGISHHKDSMGSDTWSDTGLLVRMIKAIKSSCPEMIVTPDICFCEYTTHGHCGVMIHDQISNDLTVENLIKQSLAAAKAGADMLAPSGMMDGQVGAIREALDQAGYHNVLIMAHAIKFASALYGPFRVAVDSNLVGDRHSYQLDYANTRQALREAALDESEGADLLIVKPGMFYLDILSQLRAQTKLPLAAYQVGGEYAAIKFAAIAKALDERKTVIESITAFKRAGADVIITYFAKDIAIWHNEF
Consensus [pKd Mean = 4.30]	-	411 (s=54)	18 (s=3)	MSKMKSPILRLRRLRRTKAIRGLLCENNFSVEDLVQPIFIEESITQPIPISTMPGIYRLPEQDIEQEVKALYALGIRCVMPFGISHHKDSMGSDTWSDTGLLVRMIKAIKSSCPEMIVTPDICFCEYTTHGHCGVMIHDQISNDLTVENLIKQSLAAAKAGADMLAPSGMMDGQVGAIREALDQAGYHNVLIMAHAIKFASALYGPFRVAVDSNLVGDRHSYQLDYANTRQALREAALDESEGADLLIVKPGMFYLDILSQLRAQTKLPLAAYQVGGEYAAIKFAAIAKALDERKTVIESITAFKRAGADVIITYFAKDIAIWHNEF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	39	CZ	2	3	2[O],
MET	53	CE	3	3	1[C], 2[O],
MET	53	SD	2	3	2[O],
MET	80	SD	1	3	1[N],
MET	80	CE	1	3	1[N],
PHE	82	CE2	9	3	2[N], 7[C],
PHE	82	CD1	5	3	2[N], 3[C],
PHE	82	CD2	5	3	1[N], 4[C],
PHE	82	CG	2	3	1[C], 1[N],
PHE	82	CE1	10	3	7[C], 3[N],
PHE	82	CZ	12	3	10[C], 2[N],
ASP	121	OD1	8	3	5[C], 3[N],
ASP	121	OD2	8	3	5[C], 3[N],
ASP	121	CG	7	3	3[N], 4[C],
ASP	121	CB	2	3	2[N],
CYS	123	SG	2	3	1[C], 1[N],
CYS	123	CB	1	3	1[N],
CYS	123	CA	1	3	1[N],
CYS	125	CB	2	3	1[N], 1[C],
CYS	125	CA	1	3	1[N],
CYS	125	SG	8	3	2[N], 5[C], 1[O],
CYS	125	N	1	3	1[N],
GLU	126	OE1	3	3	1[N], 2[C],
GLU	126	CD	1	3	1[C],
GLU	126	OE2	5	3	3[C], 2[N],
CYS	133	CB	1	3	1[N],
CYS	133	SG	5	3	1[N], 2[C], 2[O],
SER	168	CA	5	3	2[C], 3[N],
SER	168	N	1	3	1[N],
SER	168	OG	10	3	3[N], 7[C],
SER	168	O	9	3	1[O], 5[C], 3[N],
SER	168	C	4	3	2[N], 2[C],
SER	168	CB	10	3	7[C], 3[N],
GLY	169	CA	1	3	1[N],
GLY	169	N	1	3	1[N],
HIS	195	NE2	3	3	2[C], 1[N],
HIS	195	CD2	2	3	1[N], 1[C],
HIS	195	ND1	1	3	1[N],
HIS	195	CE1	2	3	1[C], 1[N],
HIS	195	CG	1	3	1[N],
LYS	198	CG	3	3	1[C], 2[O],
LYS	198	NZ	18	3	12[C], 3[O], 3[N],
LYS	198	CE	16	3	3[N], 10[C], 3[O],
LYS	198	CD	9	3	3[N], 4[C], 2[O],
ALA	200	CA	4	3	2[O], 2[C],
ALA	200	C	6	3	3[O], 3[C],
ALA	200	O	6	3	3[O], 3[C],
ALA	200	N	1	3	1[O],
ALA	200	CB	4	3	2[O], 2[C],
SER	201	CA	2	3	2[O],
SER	201	O	7	3	4[O], 3[C],
SER	201	C	5	3	2[O], 3[C],
SER	201	N	5	3	3[O], 2[C],
ALA	202	C	1	3	1[O],
ALA	202	N	4	3	2[C], 2[O],
ALA	202	CB	3	3	2[O], 1[C],
ALA	202	O	1	3	1[O],
ALA	202	CA	4	3	2[C], 2[O],
LEU	203	C	1	3	1[O],
LEU	203	O	5	3	2[C], 3[O],
TYR	204	C	3	3	2[C], 1[O],
TYR	204	CD1	18	3	12[C], 6[O],
TYR	204	N	2	3	1[C], 1[O],
TYR	204	CD2	10	3	6[C], 4[O],
TYR	204	O	6	3	2[O], 4[C],
TYR	204	CA	9	3	3[O], 6[C],
TYR	204	CG	15	3	11[C], 4[O],
TYR	204	CE2	9	3	3[O], 6[C],
TYR	204	CE1	16	3	12[C], 4[O],
TYR	204	CB	13	3	4[O], 9[C],
TYR	204	CZ	12	3	8[C], 4[O],
GLY	205	N	1	3	1[O],
PRO	206	C	1	3	1[O],
PRO	206	CD	1	3	1[O],
PHE	207	CD1	23	3	2[N], 15[C], 6[O],
PHE	207	CD2	20	3	2[N], 4[O], 14[C],
PHE	207	CE2	19	3	14[C], 3[O], 2[N],
PHE	207	C	1	3	1[O],
PHE	207	CA	9	3	6[C], 3[O],
PHE	207	CZ	21	3	3[N], 14[C], 4[O],
PHE	207	CE1	23	3	5[O], 15[C], 3[N],
PHE	207	CB	15	3	11[C], 4[O],
PHE	207	CG	20	3	1[N], 4[O], 15[C],
PHE	207	N	5	3	3[O], 2[C],
ARG	208	NE	4	3	3[C], 1[O],
ARG	208	CD	1	3	1[O],
ARG	208	CZ	5	3	2[O], 3[C],
ASP	212	OD2	1	3	1[C],
ASP	212	CG	1	3	1[C],
LEU	215	CD2	2	3	1[O], 1[C],
GLY	217	O	4	3	3[C], 1[O],
GLY	217	C	2	3	1[O], 1[C],
ASP	218	OD1	4	3	2[O], 2[C],
ASP	218	CG	5	3	3[C], 2[O],
ASP	218	CA	5	3	2[O], 3[C],
ASP	218	OD2	3	3	1[O], 2[C],
ASP	218	C	4	3	2[C], 2[O],
ASP	218	O	2	3	1[O], 1[C],
ASP	218	N	3	3	2[C], 1[O],
ASP	218	CB	5	3	2[O], 3[C],
ARG	219	CZ	5	3	2[C], 2[O], 1[N],
ARG	219	C	3	3	2[O], 1[C],
ARG	219	NE	8	3	1[N], 4[C], 3[O],
ARG	219	CA	4	3	2[O], 2[C],
ARG	219	O	1	3	1[O],
ARG	219	CG	5	3	2[C], 3[O],
ARG	219	N	4	3	2[O], 2[C],
ARG	219	CB	6	3	4[O], 2[C],
ARG	219	CD	6	3	3[C], 3[O],
HIS	220	N	4	3	2[C], 2[O],
HIS	220	NE2	6	3	3[O], 3[C],
HIS	220	CA	2	3	2[O],
HIS	220	ND1	5	3	3[C], 2[O],
HIS	220	CB	2	3	2[O],
HIS	220	CE1	6	3	3[C], 3[O],
HIS	220	CD2	6	3	3[C], 3[O],
HIS	220	CG	5	3	3[C], 2[O],
GLN	223	CG	3	3	1[C], 2[O],
GLN	223	OE1	7	3	2[C], 5[O],
GLN	223	NE2	8	3	1[N], 3[O], 4[C],
GLN	223	CD	4	3	3[O], 1[C],
LYS	250	CG	7	3	6[C], 1[O],
LYS	250	CE	22	3	2[N], 15[C], 5[O],
LYS	250	NZ	22	3	3[N], 4[O], 15[C],
LYS	250	CD	13	3	2[N], 1[O], 10[C],
TYR	273	CZ	14	3	1[N], 10[C], 3[O],
TYR	273	CE2	10	3	7[C], 2[O], 1[N],
TYR	273	CG	6	3	2[O], 4[C],
TYR	273	CE1	13	3	1[N], 9[C], 3[O],
TYR	273	CD1	11	3	1[N], 3[O], 7[C],
TYR	273	CD2	7	3	2[O], 5[C],
GLN	274	O	4	3	2[C], 2[O],
GLN	274	C	2	3	2[O],
VAL	275	CG2	7	3	4[C], 3[O],
VAL	275	N	5	3	2[C], 3[O],
VAL	275	CG1	11	3	4[O], 7[C],
VAL	275	CA	8	3	3[O], 5[C],
VAL	275	CB	9	3	6[C], 3[O],
VAL	275	O	5	3	3[O], 2[C],
VAL	275	C	7	3	4[C], 3[O],
GLY	276	CA	7	3	4[C], 3[O],
GLY	276	N	8	3	5[C], 3[O],
GLY	276	C	5	3	3[O], 2[C],
GLY	276	O	1	3	1[O],
GLY	277	N	5	3	3[O], 2[C],
TYR	315	CE2	6	3	3[O], 3[C],
TYR	315	CZ	7	3	4[C], 3[O],
TYR	315	CE1	5	3	2[O], 3[C],
TYR	315	CG	2	3	2[O],
TYR	315	CD2	3	3	1[C], 2[O],
TYR	315	CD1	3	3	1[C], 2[O],
Total = 151


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