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: ANP_J_5(3C41) / Model_6(3C41/J) = [7.0]	Download	952.59	-3.65	MSTYNWDEKHILTFPEEKVALSTKDVHVYYGKNESIKGIDMQFERNKITALIGPSGSGKSTYLRSLNRMNDTIDIAKVTGQILYRGIDVNRPEINVYEMRKHIGMVFQRPNPFAKSIYRNITFAHERAGVKDKQVLDEIVETSLRQAALWDQVKDDLHKSALTLSGGQQQRLCIARAISVKPDILLMDEPASALDPIATMQLEETMFELKKDFTIIIVTHNMQQAARASDYTGFFYLGDLIEYDKTATIFQNAKLQSTNDYVSGHFG
Complex: AT4_D_8(2OLK) / Model_29(2OLK/D) = [6.1]	Download	1028.74	1.24	MSTYNWDEKHILTFPEEKVALSTKDVHVYYGKNESIKGIDMQFERNKITALIGPSGSGKSTYLRSLNRMNDTIDIAKVTGQILYRGIDVNRPEINVYEMRKHIGMVFQRPNPFAKSIYRNITFAHERAGVKDKQVLDEIVETSLRQAALWDQVKDDLHKSALTLSGGQQQRLCIARAISVKPDILLMDEPASALDPIATMQLEETMFELKKDFTIIIVTHNMQQAARASDYTGFFYLGDLIEYDKTATIFQNAKLQSTNDYVSGHFG
Complex: ADP_A_5(2Q0H) / Model_10(2Q0H/A) = [5.5]	Download	684.44	-1.40	MSTYNWDEKHILTFPEEKVALSTKDVHVYYGKNESIKGIDMQFERNKITALIGPSGSGKSTYLRSLNRMNDTIDIAKVTGQILYRGIDVNRPEINVYEMRKHIGMVFQRPNPFAKSIYRNITFAHERAGVKDKQVLDEIVETSLRQAALWDQVKDDLHKSALTLSGGQQQRLCIARAISVKPDILLMDEPASALDPIATMQLEETMFELKKDFTIIIVTHNMQQAARASDYTGFFYLGDLIEYDKTATIFQNAKLQSTNDYVSGHFG
Complex: ATP_J_5(4YMU) / Model_3(4YMU/J) = [5.1]	Download	1156.52	3.39	MSTYNWDEKHILTFPEEKVALSTKDVHVYYGKNESIKGIDMQFERNKITALIGPSGSGKSTYLRSLNRMNDTIDIAKVTGQILYRGIDVNRPEINVYEMRKHIGMVFQRPNPFAKSIYRNITFAHERAGVKDKQVLDEIVETSLRQAALWDQVKDDLHKSALTLSGGQQQRLCIARAISVKPDILLMDEPASALDPIATMQLEETMFELKKDFTIIIVTHNMQQAARASDYTGFFYLGDLIEYDKTATIFQNAKLQSTNDYVSGHFG
Complex: AGS_B_6(3C4J) / Model_24(3C4J/B) = [4.6]	Download	1256.05	2.82	MSTYNWDEKHILTFPEEKVALSTKDVHVYYGKNESIKGIDMQFERNKITALIGPSGSGKSTYLRSLNRMNDTIDIAKVTGQILYRGIDVNRPEINVYEMRKHIGMVFQRPNPFAKSIYRNITFAHERAGVKDKQVLDEIVETSLRQAALWDQVKDDLHKSALTLSGGQQQRLCIARAISVKPDILLMDEPASALDPIATMQLEETMFELKKDFTIIIVTHNMQQAARASDYTGFFYLGDLIEYDKTATIFQNAKLQSTNDYVSGHFG
Consensus [pKd Mean = 5.66]	-	1015 (s=195)	0 (s=2)	MSTYNWDEKHILTFPEEKVALSTKDVHVYYGKNESIKGIDMQFERNKITALIGPSGSGKSTYLRSLNRMNDTIDIAKVTGQILYRGIDVNRPEINVYEMRKHIGMVFQRPNPFAKSIYRNITFAHERAGVKDKQVLDEIVETSLRQAALWDQVKDDLHKSALTLSGGQQQRLCIARAISVKPDILLMDEPASALDPIATMQLEETMFELKKDFTIIIVTHNMQQAARASDYTGFFYLGDLIEYDKTATIFQNAKLQSTNDYVSGHFG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	28	CG1	10	5	5[N], 1[O], 4[C],
TYR	30	CE1	114	5	50[C], 5[P], 25[N], 34[O],
TYR	30	CD2	88	5	14[O], 25[N], 49[C],
TYR	30	CD1	108	5	28[O], 25[N], 50[C], 5[P],
TYR	30	CG	96	5	50[C], 21[O], 25[N],
TYR	30	CE2	94	5	25[N], 18[O], 50[C], 1[P],
TYR	30	CZ	107	5	27[O], 25[N], 50[C], 5[P],
ASN	33	OD1	67	5	38[C], 18[O], 11[N],
ASN	33	CG	69	5	18[O], 12[N], 39[C],
ASN	33	ND2	73	5	12[N], 18[O], 43[C],
SER	35	OG	111	5	21[N], 35[O], 5[P], 50[C],
ILE	36	CD1	15	5	8[O], 4[P], 3[C],
ILE	36	CG1	21	5	4[P], 5[C], 12[O],
PRO	54	CD	8	5	8[O],
PRO	54	CG	8	5	8[O],
SER	55	OG	59	5	2[S], 9[C], 11[P], 1[N], 36[O],
SER	57	OG	53	5	35[O], 1[N], 1[S], 3[C], 13[P],
LYS	59	CG	59	5	1[N], 41[O], 2[S], 2[C], 13[P],
LYS	59	CD	48	5	1[N], 32[O], 13[P], 2[S],
LYS	59	NZ	60	5	41[O], 1[N], 3[C], 13[P], 2[S],
LYS	59	CE	52	5	36[O], 1[N], 2[S], 13[P],
SER	60	OG	67	5	2[N], 41[O], 13[P], 9[C], 2[S],
THR	61	CG2	82	5	26[O], 16[N], 35[C], 5[P],
THR	61	OG1	133	5	49[C], 10[P], 1[S], 48[O], 25[N],
LEU	63	CG	4	5	4[O],
LEU	63	CD1	3	5	3[O],
ARG	64	CZ	55	5	6[P], 18[C], 18[O], 13[N],
ARG	64	NE	43	5	16[C], 3[P], 13[O], 11[N],
ARG	64	CG	17	5	2[C], 5[N], 10[O],
ARG	64	CD	40	5	12[O], 11[N], 12[C], 5[P],
ASN	70	OD1	18	5	10[N], 8[C],
ASN	70	CG	27	5	13[C], 1[O], 13[N],
ASN	70	ND2	47	5	5[O], 21[N], 20[C], 1[P],
GLN	108	CD	9	5	2[S], 1[P], 6[O],
GLN	108	CG	2	5	1[O], 1[S],
GLN	108	OE1	19	5	2[S], 4[P], 13[O],
GLN	108	NE2	6	5	2[S], 1[P], 3[O],
ASP	188	OD2	47	5	31[O], 1[N], 2[S], 13[P],
ASP	188	CG	31	5	7[P], 1[S], 22[O], 1[N],
ASP	188	OD1	40	5	9[P], 2[S], 28[O], 1[N],
GLU	189	CG	25	5	16[O], 2[S], 7[P],
GLU	189	OE1	33	5	22[O], 1[N], 2[S], 8[P],
GLU	189	OE2	43	5	31[O], 1[N], 2[S], 9[P],
GLU	189	CD	36	5	24[O], 1[N], 2[S], 9[P],
SER	192	OG	4	5	1[S], 1[P], 2[O],
VAL	218	CG2	21	5	15[O], 1[S], 5[P],
VAL	218	CG1	36	5	24[O], 1[N], 2[S], 9[P],
HIS	220	CG	7	5	1[P], 1[S], 5[O],
HIS	220	CE1	19	5	4[P], 2[S], 13[O],
HIS	220	ND1	8	5	1[S], 1[P], 6[O],
HIS	220	NE2	25	5	6[P], 2[S], 17[O],
HIS	220	CD2	15	5	9[O], 4[P], 2[S],
PHE	235	CD2	1	5	1[O],
PHE	235	CD1	5	5	5[O],
PHE	235	CG	5	5	5[O],
TYR	261	CE1	3	5	3[O],
TYR	261	CZ	2	5	2[O],
Total = 57


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