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: AT4_B_6(2OLK) / Model_29(2OLK/B) = [6.2]	Download	1003.05	13.27	MNTIDITNSLEKDKLVNTEQSQLTDTQLHHGTSYVSHFEPHASKKPNSTEIKISAQDAHVYYGDFEAIKGIDLDIYQNEVIAFIGPSGCGKSTFLRTLNRMNDTIDGCRVTGKITLDNKNIYDPNLDVVLLRAQVGMVFQKPNPFPKSIFDNVAYGPKLHGLARDKYDLEEIVENSLRKAGLWEEVKDRLNQPGTGLSGGQQQRLCIARTIAVSPEVILMDEPCSALDPIATAKVEELISELSDQYTIVIVTHSMQQAARVSDRTAYFHLGDLIEVNSTEKVFTQPDHQLTEAYITGRFG
Complex: ATP_A_5(1B0U) / Model_14(1B0U/A) = [6.0]	Download	927.62	9.24	MNTIDITNSLEKDKLVNTEQSQLTDTQLHHGTSYVSHFEPHASKKPNSTEIKISAQDAHVYYGDFEAIKGIDLDIYQNEVIAFIGPSGCGKSTFLRTLNRMNDTIDGCRVTGKITLDNKNIYDPNLDVVLLRAQVGMVFQKPNPFPKSIFDNVAYGPKLHGLARDKYDLEEIVENSLRKAGLWEEVKDRLNQPGTGLSGGQQQRLCIARTIAVSPEVILMDEPCSALDPIATAKVEELISELSDQYTIVIVTHSMQQAARVSDRTAYFHLGDLIEVNSTEKVFTQPDHQLTEAYITGRFG
Complex: ADP_B_6(2Q0H) / Model_23(2Q0H/B) = [6.0]	Download	1155.18	3.73	MNTIDITNSLEKDKLVNTEQSQLTDTQLHHGTSYVSHFEPHASKKPNSTEIKISAQDAHVYYGDFEAIKGIDLDIYQNEVIAFIGPSGCGKSTFLRTLNRMNDTIDGCRVTGKITLDNKNIYDPNLDVVLLRAQVGMVFQKPNPFPKSIFDNVAYGPKLHGLARDKYDLEEIVENSLRKAGLWEEVKDRLNQPGTGLSGGQQQRLCIARTIAVSPEVILMDEPCSALDPIATAKVEELISELSDQYTIVIVTHSMQQAARVSDRTAYFHLGDLIEVNSTEKVFTQPDHQLTEAYITGRFG
Complex: ANP_K_6(3C41) / Model_21(3C41/K) = [5.9]	Download	1070.11	-0.44	MNTIDITNSLEKDKLVNTEQSQLTDTQLHHGTSYVSHFEPHASKKPNSTEIKISAQDAHVYYGDFEAIKGIDLDIYQNEVIAFIGPSGCGKSTFLRTLNRMNDTIDGCRVTGKITLDNKNIYDPNLDVVLLRAQVGMVFQKPNPFPKSIFDNVAYGPKLHGLARDKYDLEEIVENSLRKAGLWEEVKDRLNQPGTGLSGGQQQRLCIARTIAVSPEVILMDEPCSALDPIATAKVEELISELSDQYTIVIVTHSMQQAARVSDRTAYFHLGDLIEVNSTEKVFTQPDHQLTEAYITGRFG
Complex: AGS_B_6(3C4J) / Model_22(3C4J/B) = [5.0]	Download	1054.33	9.24	MNTIDITNSLEKDKLVNTEQSQLTDTQLHHGTSYVSHFEPHASKKPNSTEIKISAQDAHVYYGDFEAIKGIDLDIYQNEVIAFIGPSGCGKSTFLRTLNRMNDTIDGCRVTGKITLDNKNIYDPNLDVVLLRAQVGMVFQKPNPFPKSIFDNVAYGPKLHGLARDKYDLEEIVENSLRKAGLWEEVKDRLNQPGTGLSGGQQQRLCIARTIAVSPEVILMDEPCSALDPIATAKVEELISELSDQYTIVIVTHSMQQAARVSDRTAYFHLGDLIEVNSTEKVFTQPDHQLTEAYITGRFG
Consensus [pKd Mean = 5.82]	-	1042 (s=75)	7 (s=4)	MNTIDITNSLEKDKLVNTEQSQLTDTQLHHGTSYVSHFEPHASKKPNSTEIKISAQDAHVYYGDFEAIKGIDLDIYQNEVIAFIGPSGCGKSTFLRTLNRMNDTIDGCRVTGKITLDNKNIYDPNLDVVLLRAQVGMVFQKPNPFPKSIFDNVAYGPKLHGLARDKYDLEEIVENSLRKAGLWEEVKDRLNQPGTGLSGGQQQRLCIARTIAVSPEVILMDEPCSALDPIATAKVEELISELSDQYTIVIVTHSMQQAARVSDRTAYFHLGDLIEVNSTEKVFTQPDHQLTEAYITGRFG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	60	CG1	1	6	1[O],
TYR	62	CG	95	6	25[N], 50[C], 20[O],
TYR	62	CE1	115	6	50[C], 5[P], 35[O], 25[N],
TYR	62	CE2	94	6	19[O], 2[P], 48[C], 25[N],
TYR	62	CZ	109	6	50[C], 5[P], 29[O], 25[N],
TYR	62	CD1	107	6	25[N], 5[P], 50[C], 27[O],
TYR	62	CD2	88	6	25[N], 16[O], 47[C],
ASP	64	OD1	1	6	1[C],
PHE	65	CE2	74	6	23[O], 2[P], 37[C], 12[N],
PHE	65	CD2	76	6	16[N], 40[C], 2[P], 18[O],
PHE	65	CZ	59	6	18[O], 2[P], 30[C], 9[N],
PHE	65	CE1	45	6	24[C], 14[O], 7[N],
PHE	65	CG	68	6	13[N], 38[C], 17[O],
PHE	65	CD1	51	6	11[N], 14[O], 26[C],
ILE	68	CG1	20	6	4[P], 5[C], 11[O],
ILE	68	CD1	9	6	2[P], 1[C], 6[O],
PRO	86	CG	8	6	1[P], 7[O],
PRO	86	CD	8	6	8[O],
SER	87	OG	59	6	1[N], 2[S], 6[C], 12[P], 38[O],
CYS	89	SG	68	6	44[O], 6[C], 16[P], 1[S], 1[N],
LYS	91	NZ	67	6	1[N], 2[S], 46[O], 3[C], 15[P],
LYS	91	CE	64	6	1[N], 2[S], 16[P], 1[C], 44[O],
LYS	91	CD	57	6	16[P], 1[C], 37[O], 2[S], 1[N],
LYS	91	CG	68	6	2[S], 1[N], 46[O], 3[C], 16[P],
SER	92	OG	80	6	2[S], 1[N], 50[O], 11[C], 16[P],
THR	93	OG1	158	6	1[S], 28[N], 58[O], 12[P], 59[C],
THR	93	CG2	98	6	34[O], 6[P], 43[C], 15[N],
PHE	94	CD1	4	6	4[O],
PHE	94	CE1	2	6	2[O],
PHE	94	CG	3	6	3[O],
LEU	95	CD1	4	6	4[O],
LEU	95	CG	4	6	4[O],
ARG	96	CZ	69	6	16[N], 23[O], 6[P], 24[C],
ARG	96	CG	22	6	4[C], 2[P], 12[O], 4[N],
ARG	96	NE	61	6	15[N], 5[P], 21[C], 20[O],
ARG	96	CD	52	6	14[N], 5[P], 15[C], 18[O],
ASN	102	ND2	43	6	20[N], 21[C], 2[O],
ASN	102	OD1	11	6	5[C], 6[N],
ASN	102	CG	24	6	11[C], 13[N],
GLN	140	NE2	24	6	15[O], 1[C], 6[P], 2[S],
GLN	140	CD	23	6	16[O], 1[C], 4[P], 2[S],
GLN	140	OE1	29	6	2[S], 8[P], 1[C], 18[O],
GLN	140	CG	13	6	8[O], 1[C], 3[P], 1[S],
ASP	221	OD2	59	6	16[P], 1[C], 39[O], 2[S], 1[N],
ASP	221	CG	43	6	28[O], 1[C], 12[P], 2[S],
ASP	221	OD1	57	6	1[N], 2[S], 15[P], 1[C], 38[O],
GLU	222	OE2	39	6	2[S], 1[N], 28[O], 8[P],
GLU	222	CD	32	6	8[P], 21[O], 1[N], 2[S],
GLU	222	OE1	25	6	16[O], 7[P], 2[S],
GLU	222	CG	23	6	2[S], 6[P], 15[O],
SER	225	OG	6	6	1[S], 4[O], 1[P],
VAL	251	CG2	22	6	1[S], 6[P], 15[O],
VAL	251	CG1	39	6	10[P], 1[C], 25[O], 1[N], 2[S],
HIS	253	NE2	33	6	1[N], 2[S], 8[P], 1[C], 21[O],
HIS	253	CG	6	6	1[S], 5[O],
HIS	253	CD2	16	6	1[S], 11[O], 4[P],
HIS	253	CE1	28	6	7[P], 1[C], 18[O], 2[S],
HIS	253	ND1	10	6	7[O], 2[P], 1[S],
PHE	268	CZ	3	6	2[O], 1[C],
PHE	268	CD2	5	6	4[O], 1[P],
PHE	268	CD1	4	6	4[O],
PHE	268	CE2	6	6	3[O], 1[C], 2[P],
PHE	268	CG	6	6	6[O],
TYR	294	CZ	1	6	1[O],
TYR	294	CE1	2	6	2[O],
Total = 65


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