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: HHA_B_4(1U1X) / Model_18(1U1X/B) = [5.1]	Download	202.09	27.06	MSVVAFKQVDVFTSQAFKGNPVAVIMDASTLTSEQMQAIANWTNLSETTFVLPAIDSQADYQVRIFTPQSELPFAGHPTIGTAYALLEAGLVKAKEGQLVQQCAAGLVTLTVNDSNHISFELPKPKITPLDALQTQKLAEILKCKINTQWNAALVDVGARWVVLQAVNAKAVLASQPDLNALKQFSLEMKVTGSTIYGFYEESNEQKRIEVRSFAPAYGVNEDPVCGSGNGSVASFIRYHSILPAQNDVMLSSQGQALGREGQLQLELHQDKILVGGAAVTCIDGTIKL
Consensus [pKd Mean = 5.10]	-	202 (s=0)	27 (s=0)	MSVVAFKQVDVFTSQAFKGNPVAVIMDASTLTSEQMQAIANWTNLSETTFVLPAIDSQADYQVRIFTPQSELPFAGHPTIGTAYALLEAGLVKAKEGQLVQQCAAGLVTLTVNDSNHISFELPKPKITPLDALQTQKLAEILKCKINTQWNAALVDVGARWVVLQAVNAKAVLASQPDLNALKQFSLEMKVTGSTIYGFYEESNEQKRIEVRSFAPAYGVNEDPVCGSGNGSVASFIRYHSILPAQNDVMLSSQGQALGREGQLQLELHQDKILVGGAAVTCIDGTIKL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	11	CG1	1	1	1[O],
VAL	11	CG2	1	1	1[O],
PHE	12	CG	1	1	1[O],
PHE	12	CE2	5	1	2[C], 2[O], 1[N],
PHE	12	CZ	3	1	2[O], 1[C],
PHE	12	CD2	4	1	2[O], 1[C], 1[N],
PHE	12	CE1	1	1	1[O],
ASN	20	OD1	5	1	2[C], 2[O], 1[N],
ASN	20	ND2	11	1	3[O], 7[C], 1[N],
ASN	20	CG	7	1	4[C], 2[O], 1[N],
SER	46	OG	9	1	1[N], 2[O], 6[C],
GLU	47	OE2	11	1	1[N], 7[C], 3[O],
GLU	47	OE1	11	1	1[N], 7[C], 3[O],
GLU	47	CD	11	1	3[O], 7[C], 1[N],
GLU	47	CG	11	1	7[C], 3[O], 1[N],
ILE	65	CD1	1	1	1[O],
ILE	65	CG2	10	1	1[N], 2[O], 7[C],
THR	67	OG1	4	1	1[O], 3[C],
THR	67	CG2	8	1	1[N], 1[O], 6[C],
PRO	68	CD	3	1	2[C], 1[O],
PRO	68	CG	1	1	1[O],
SER	70	OG	1	1	1[C],
LEU	72	CG	9	1	7[C], 2[O],
LEU	72	CD2	9	1	2[O], 7[C],
LEU	72	CD1	11	1	1[N], 3[O], 7[C],
PHE	74	CD2	5	1	2[O], 3[C],
PHE	74	CD1	1	1	1[O],
PHE	74	CE1	1	1	1[O],
PHE	74	CE2	5	1	3[C], 2[O],
PHE	74	CG	3	1	1[O], 2[C],
PHE	74	CZ	3	1	1[C], 2[O],
HIS	77	CE1	11	1	1[N], 3[O], 7[C],
HIS	77	CG	11	1	1[N], 3[O], 7[C],
HIS	77	CD2	8	1	1[N], 4[C], 3[O],
HIS	77	ND1	11	1	1[N], 7[C], 3[O],
HIS	77	NE2	8	1	4[C], 3[O], 1[N],
PRO	78	CG	11	1	1[N], 7[C], 3[O],
PRO	78	CD	11	1	1[N], 7[C], 3[O],
THR	79	OG1	3	1	2[O], 1[C],
ILE	80	CD1	3	1	2[O], 1[C],
ILE	80	CG1	1	1	1[O],
LEU	122	CD2	1	1	1[O],
LEU	122	CD1	1	1	1[O],
VAL	157	CG2	2	1	1[C], 1[O],
TRP	161	CE2	11	1	3[O], 7[C], 1[N],
TRP	161	CD1	8	1	2[O], 6[C],
TRP	161	NE1	10	1	2[O], 7[C], 1[N],
TRP	161	CZ2	11	1	7[C], 3[O], 1[N],
TRP	161	CG	7	1	1[O], 6[C],
TRP	161	CZ3	11	1	7[C], 3[O], 1[N],
TRP	161	CD2	11	1	1[N], 7[C], 3[O],
TRP	161	CE3	11	1	1[N], 3[O], 7[C],
LYS	190	NZ	8	1	1[N], 1[O], 6[C],
LYS	190	CE	9	1	1[N], 7[C], 1[O],
LYS	190	CD	9	1	1[N], 1[O], 7[C],
LYS	190	CG	11	1	1[N], 7[C], 3[O],
SER	213	OG	9	1	7[C], 1[O], 1[N],
TYR	218	CZ	7	1	6[C], 1[O],
TYR	218	CD2	10	1	7[C], 2[O], 1[N],
TYR	218	CE1	5	1	1[O], 4[C],
TYR	218	CE2	9	1	7[C], 2[O],
TYR	218	CG	8	1	1[N], 1[O], 6[C],
TYR	218	CD1	7	1	6[C], 1[O],
VAL	220	CG1	8	1	6[C], 1[O], 1[N],
VAL	220	CG2	5	1	1[O], 3[C], 1[N],
ASP	223	OD1	11	1	7[C], 3[O], 1[N],
ASP	223	OD2	11	1	1[N], 3[O], 7[C],
ASP	223	CG	11	1	7[C], 3[O], 1[N],
PRO	224	CD	4	1	1[N], 2[C], 1[O],
PRO	224	CG	2	1	1[O], 1[N],
VAL	225	CG1	5	1	2[O], 2[C], 1[N],
VAL	225	CG2	2	1	1[O], 1[N],
CYS	226	SG	11	1	1[N], 7[C], 3[O],
SER	228	OG	11	1	7[C], 3[O], 1[N],
ASN	230	CG	3	1	1[C], 2[O],
ASN	230	OD1	2	1	2[O],
ASN	230	ND2	3	1	1[C], 2[O],
GLN	254	CD	3	1	1[O], 1[C], 1[N],
GLN	254	NE2	7	1	4[C], 2[O], 1[N],
GLN	254	OE1	4	1	1[N], 2[C], 1[O],
Total = 80


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