Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ATP_J_5(4YMU) / Model_10(4YMU/J) = [6.1]	Download	612.81	16.35	MIGGKNMDKDYILKVKGLYHQFLLGNNKTLQVLKNVSLSASRGEFISILGISGSGKSTLLKCISSLLEPTSGEVILNGINPYKIRNAKLSSIRRNEVSFIFQAYNLIPSLPVIENIALPLRLSQKKLTIKNVENLLKRMKFNAGLNDFVGTLSGGEQQKVAIARAVIADSDIIFADEPTGALDSVSREVIFELLRELVGAGKCVIMVTHDIELASKTDRALILKDGKIFKELHRPSGEELYKILEVQSTTEE
Complex: ANP_J_5(3C41) / Model_18(3C41/J) = [5.2]	Download	689.52	16.38	MIGGKNMDKDYILKVKGLYHQFLLGNNKTLQVLKNVSLSASRGEFISILGISGSGKSTLLKCISSLLEPTSGEVILNGINPYKIRNAKLSSIRRNEVSFIFQAYNLIPSLPVIENIALPLRLSQKKLTIKNVENLLKRMKFNAGLNDFVGTLSGGEQQKVAIARAVIADSDIIFADEPTGALDSVSREVIFELLRELVGAGKCVIMVTHDIELASKTDRALILKDGKIFKELHRPSGEELYKILEVQSTTEE
Complex: 128_A_2(2PMK) / Model_66(2PMK/A) = [5.2]	Download	333.91	12.50	MIGGKNMDKDYILKVKGLYHQFLLGNNKTLQVLKNVSLSASRGEFISILGISGSGKSTLLKCISSLLEPTSGEVILNGINPYKIRNAKLSSIRRNEVSFIFQAYNLIPSLPVIENIALPLRLSQKKLTIKNVENLLKRMKFNAGLNDFVGTLSGGEQQKVAIARAVIADSDIIFADEPTGALDSVSREVIFELLRELVGAGKCVIMVTHDIELASKTDRALILKDGKIFKELHRPSGEELYKILEVQSTTEE
Complex: AGS_A_4(3C4J) / Model_37(3C4J/A) = [5.1]	Download	882.09	25.67	MIGGKNMDKDYILKVKGLYHQFLLGNNKTLQVLKNVSLSASRGEFISILGISGSGKSTLLKCISSLLEPTSGEVILNGINPYKIRNAKLSSIRRNEVSFIFQAYNLIPSLPVIENIALPLRLSQKKLTIKNVENLLKRMKFNAGLNDFVGTLSGGEQQKVAIARAVIADSDIIFADEPTGALDSVSREVIFELLRELVGAGKCVIMVTHDIELASKTDRALILKDGKIFKELHRPSGEELYKILEVQSTTEE
Complex: ADP_B_2(2FFA) / Model_106(2FFA/A) = [4.9]	Download	490.85	19.33	MIGGKNMDKDYILKVKGLYHQFLLGNNKTLQVLKNVSLSASRGEFISILGISGSGKSTLLKCISSLLEPTSGEVILNGINPYKIRNAKLSSIRRNEVSFIFQAYNLIPSLPVIENIALPLRLSQKKLTIKNVENLLKRMKFNAGLNDFVGTLSGGEQQKVAIARAVIADSDIIFADEPTGALDSVSREVIFELLRELVGAGKCVIMVTHDIELASKTDRALILKDGKIFKELHRPSGEELYKILEVQSTTEE
Consensus [pKd Mean = 5.30]	-	601 (s=184)	18 (s=4)	MIGGKNMDKDYILKVKGLYHQFLLGNNKTLQVLKNVSLSASRGEFISILGISGSGKSTLLKCISSLLEPTSGEVILNGINPYKIRNAKLSSIRRNEVSFIFQAYNLIPSLPVIENIALPLRLSQKKLTIKNVENLLKRMKFNAGLNDFVGTLSGGEQQKVAIARAVIADSDIIFADEPTGALDSVSREVIFELLRELVGAGKCVIMVTHDIELASKTDRALILKDGKIFKELHRPSGEELYKILEVQSTTEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	27	CG	19	6	4[O], 5[N], 10[C],
ASN	27	OD1	16	6	9[C], 2[O], 5[N],
ASN	27	ND2	21	6	1[P], 10[C], 5[N], 5[O],
LYS	28	CE	3	6	1[C], 2[N],
LYS	28	NZ	1	6	1[C],
LYS	28	CD	3	6	2[N], 1[C],
LYS	28	CG	3	6	2[N], 1[C],
LEU	30	CD2	48	6	14[O], 8[N], 26[C],
LEU	30	CG	55	6	32[C], 14[O], 9[N],
LEU	30	CD1	61	6	1[P], 34[C], 11[N], 15[O],
VAL	32	CG1	141	6	20[N], 55[O], 12[P], 54[C],
VAL	32	CG2	137	6	42[O], 26[N], 63[C], 6[P],
LEU	33	CD1	13	6	10[O], 2[C], 1[P],
LEU	33	CD2	32	6	19[O], 8[C], 5[P],
LEU	33	CG	20	6	3[P], 7[C], 10[O],
ILE	48	CG2	11	6	1[P], 10[O],
ILE	51	CG1	24	6	15[O], 1[N], 1[S], 7[P],
ILE	51	CD1	5	6	5[O],
ILE	51	CG2	2	6	2[O],
SER	52	OG	63	6	2[N], 40[O], 2[S], 11[P], 8[C],
SER	54	OG	67	6	1[S], 15[P], 6[C], 44[O], 1[N],
LYS	56	CG	71	6	2[S], 15[P], 5[C], 1[N], 48[O],
LYS	56	CE	60	6	2[S], 15[P], 42[O], 1[N],
LYS	56	NZ	71	6	2[S], 15[P], 5[C], 48[O], 1[N],
LYS	56	CD	57	6	2[S], 15[P], 1[N], 39[O],
SER	57	OG	92	6	6[N], 50[O], 19[C], 15[P], 2[S],
THR	58	CG2	103	6	46[C], 6[P], 32[O], 19[N],
THR	58	OG1	163	6	31[N], 59[O], 60[C], 12[P], 1[S],
LEU	60	CD1	3	6	3[O],
LEU	60	CG	4	6	4[O],
LYS	61	CG	36	6	6[P], 8[C], 10[N], 12[O],
LYS	61	NZ	107	6	31[O], 27[N], 41[C], 8[P],
LYS	61	CE	86	6	8[P], 29[C], 21[N], 28[O],
LYS	61	CD	67	6	23[C], 6[P], 19[O], 19[N],
LEU	67	CD2	46	6	19[N], 5[O], 22[C],
LEU	67	CG	35	6	17[C], 1[O], 17[N],
LEU	67	CD1	58	6	5[O], 25[N], 27[C], 1[P],
GLN	102	CG	2	6	1[O], 1[S],
GLN	102	CD	11	6	7[O], 2[P], 2[S],
GLN	102	OE1	19	6	13[O], 4[P], 2[S],
GLN	102	NE2	7	6	4[O], 1[P], 2[S],
ASP	176	CG	27	6	1[S], 7[P], 1[N], 18[O],
ASP	176	OD1	35	6	1[N], 24[O], 2[S], 8[P],
ASP	176	OD2	39	6	2[S], 11[P], 1[N], 25[O],
GLU	177	CG	32	6	22[O], 8[P], 2[S],
GLU	177	CD	43	6	1[N], 30[O], 2[S], 10[P],
GLU	177	OE2	50	6	1[N], 36[O], 2[S], 11[P],
GLU	177	OE1	42	6	2[S], 10[P], 29[O], 1[N],
VAL	207	CG2	23	6	1[S], 6[P], 16[O],
VAL	207	CG1	43	6	1[N], 29[O], 2[S], 11[P],
HIS	209	NE2	18	6	4[P], 1[S], 13[O],
HIS	209	CD2	11	6	7[O], 1[S], 3[P],
HIS	209	ND1	8	6	6[O], 1[P], 1[S],
HIS	209	CE1	15	6	10[O], 2[S], 3[P],
HIS	209	CG	6	6	5[O], 1[P],
LEU	223	CD2	5	6	4[O], 1[P],
LEU	223	CG	7	6	1[P], 6[O],
LEU	223	CD1	25	6	7[P], 18[O],
Total = 58


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