Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: ACP_B_6(5X40) / Model_32(5X40/B) = [7.9]	Download	1426.85	6.68	MVQENIVIEMQNITKEFGTFKANDNINLQVKAGEIHALLGENGAGKSTLMNVLSGLLEPTSGKILMRGKEVKITSPTKANQLGIGMVHQHFMLVDAFTVTENIVLGSEPSRAGMLDHKKARKEIQKVSEQYGLSVNPDAYVRDISVGMEQRVEILKTLYRGADVLIFDEPTAVLTPQEIDELIVIMKELVKEGKSIILITHKLDEIKAVADRCTVIRRGKGIGTVNVKDVTSQQLADMMVGRTVSFKTMKKEAKPQEVVLSIENLVVKENRGLEAVKNLNLEVRAGEVLGIAGIDGNGQSELIQALTGLRKAESGHIKLKGEDITNKKPRKITEHGVGHVPEDRHKYGLVLDMTLSENIALQTYHQKPYSKNGMLNYSVMNEHARELIEEYDVRTTNELVPAKALSGGNQQKAIIAREVDRDPDLLIVANPTRGLDVGAIEFIHKRLIEQRDKYKAVLLISFELEEILNVSDRIAVIHEGEIVGIVDPKETSENELGLLMAGYTLEEARKELEKGAGAHE
Complex: ADP_A_3(4YER) / Model_73(4YER/A) = [6.4]	Download	847.34	9.62	MVQENIVIEMQNITKEFGTFKANDNINLQVKAGEIHALLGENGAGKSTLMNVLSGLLEPTSGKILMRGKEVKITSPTKANQLGIGMVHQHFMLVDAFTVTENIVLGSEPSRAGMLDHKKARKEIQKVSEQYGLSVNPDAYVRDISVGMEQRVEILKTLYRGADVLIFDEPTAVLTPQEIDELIVIMKELVKEGKSIILITHKLDEIKAVADRCTVIRRGKGIGTVNVKDVTSQQLADMMVGRTVSFKTMKKEAKPQEVVLSIENLVVKENRGLEAVKNLNLEVRAGEVLGIAGIDGNGQSELIQALTGLRKAESGHIKLKGEDITNKKPRKITEHGVGHVPEDRHKYGLVLDMTLSENIALQTYHQKPYSKNGMLNYSVMNEHARELIEEYDVRTTNELVPAKALSGGNQQKAIIAREVDRDPDLLIVANPTRGLDVGAIEFIHKRLIEQRDKYKAVLLISFELEEILNVSDRIAVIHEGEIVGIVDPKETSENELGLLMAGYTLEEARKELEKGAGAHE
Consensus [pKd Mean = 7.15]	-	1137 (s=289)	8 (s=1)	MVQENIVIEMQNITKEFGTFKANDNINLQVKAGEIHALLGENGAGKSTLMNVLSGLLEPTSGKILMRGKEVKITSPTKANQLGIGMVHQHFMLVDAFTVTENIVLGSEPSRAGMLDHKKARKEIQKVSEQYGLSVNPDAYVRDISVGMEQRVEILKTLYRGADVLIFDEPTAVLTPQEIDELIVIMKELVKEGKSIILITHKLDEIKAVADRCTVIRRGKGIGTVNVKDVTSQQLADMMVGRTVSFKTMKKEAKPQEVVLSIENLVVKENRGLEAVKNLNLEVRAGEVLGIAGIDGNGQSELIQALTGLRKAESGHIKLKGEDITNKKPRKITEHGVGHVPEDRHKYGLVLDMTLSENIALQTYHQKPYSKNGMLNYSVMNEHARELIEEYDVRTTNELVPAKALSGGNQQKAIIAREVDRDPDLLIVANPTRGLDVGAIEFIHKRLIEQRDKYKAVLLISFELEEILNVSDRIAVIHEGEIVGIVDPKETSENELGLLMAGYTLEEARKELEKGAGAHE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	15	CG	8	2	4[C], 1[O], 3[N],
LYS	15	CD	1	2	1[N],
LYS	15	NZ	1	2	1[N],
LYS	15	CE	5	2	2[C], 3[N],
PHE	17	CZ	44	2	20[C], 2[P], 12[O], 10[N],
PHE	17	CD2	44	2	20[C], 2[P], 12[O], 10[N],
PHE	17	CD1	30	2	4[O], 16[C], 10[N],
PHE	17	CE2	45	2	10[N], 13[O], 20[C], 2[P],
PHE	17	CE1	36	2	18[C], 1[P], 7[O], 10[N],
PHE	17	CG	38	2	10[N], 8[O], 20[C],
PHE	20	CE2	31	2	1[P], 15[C], 8[O], 7[N],
PHE	20	CD1	29	2	7[N], 6[O], 16[C],
PHE	20	CE1	26	2	5[N], 14[C], 7[O],
PHE	20	CZ	25	2	6[N], 13[C], 6[O],
PHE	20	CG	33	2	6[O], 19[C], 8[N],
PHE	20	CD2	33	2	19[C], 7[O], 7[N],
LYS	21	CG	1	2	1[O],
ASN	23	OD1	19	2	12[O], 3[P], 4[C],
ASN	23	ND2	9	2	1[P], 3[C], 5[O],
ASN	23	CG	12	2	6[O], 2[P], 4[C],
ASN	42	CG	14	2	10[O], 3[P], 1[C],
ASN	42	OD1	13	2	9[O], 3[P], 1[C],
ASN	42	ND2	12	2	1[C], 3[P], 8[O],
LYS	46	CE	20	2	14[O], 5[P], 1[C],
LYS	46	CD	18	2	1[C], 5[P], 12[O],
LYS	46	CG	24	2	16[O], 5[P], 3[C],
LYS	46	NZ	24	2	16[O], 5[P], 3[C],
SER	47	OG	27	2	16[O], 5[P], 5[C], 1[N],
THR	48	OG1	54	2	19[O], 4[P], 21[C], 10[N],
THR	48	CG2	33	2	6[N], 2[P], 14[C], 11[O],
LEU	49	CD1	2	2	2[O],
LEU	49	CD2	1	2	1[O],
LEU	49	CG	3	2	2[O], 1[P],
MET	50	SD	1	2	1[O],
MET	50	CG	1	2	1[O],
ASN	51	CG	3	2	3[O],
ASN	51	ND2	13	2	5[O], 2[P], 2[C], 4[N],
LEU	57	CD1	9	2	4[C], 1[O], 4[N],
LEU	57	CG	2	2	2[N],
LEU	57	CD2	7	2	3[N], 3[C], 1[O],
GLN	89	NE2	15	2	11[O], 3[P], 1[C],
GLN	89	OE1	10	2	6[O], 3[P], 1[C],
GLN	89	CD	11	2	7[O], 3[P], 1[C],
GLN	89	CG	8	2	5[O], 2[P], 1[C],
HIS	90	NE2	1	2	1[O],
HIS	90	CE1	1	2	1[O],
HIS	90	CD2	1	2	1[O],
ASP	168	CG	17	2	1[C], 4[P], 12[O],
ASP	168	OD1	20	2	1[C], 5[P], 14[O],
ASP	168	OD2	19	2	1[C], 5[P], 13[O],
GLU	169	CG	12	2	1[C], 3[P], 8[O],
GLU	169	OE1	10	2	7[O], 2[P], 1[C],
GLU	169	CD	12	2	8[O], 3[P], 1[C],
GLU	169	OE2	15	2	11[O], 3[P], 1[C],
ILE	199	CD1	12	2	9[O], 3[P],
ILE	199	CG2	15	2	11[O], 3[P], 1[C],
ILE	199	CG1	9	2	6[O], 3[P],
HIS	201	ND1	11	2	7[O], 3[P], 1[C],
HIS	201	CE1	9	2	6[O], 2[P], 1[C],
HIS	201	CD2	8	2	1[C], 2[P], 5[O],
HIS	201	CG	7	2	1[C], 1[P], 5[O],
HIS	201	NE2	9	2	1[C], 2[P], 6[O],
ILE	216	CD1	9	2	7[O], 2[P],
ILE	216	CG2	9	2	1[C], 2[P], 6[O],
ILE	216	CG1	4	2	3[O], 1[P],
Total = 65


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