Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ATP_J_5(4YMU) / Model_80(4YMU/J) = [5.6]	Download	946.07	-2.11	MVELNLKNIYKKYPNSEHYSVEDFNLNIKDKEFIVFVGPSGCGKSTTLRMIAGLEDITEGTASIDGVVVNDVAPKDRDIAMVFQNYALYPHMTVYDNMAFGLKLRKYSKEDINKRVQEAAEILGLKEFLERKPADLSGGQRQRVAMGRAIVRDAKVFLMDEPLSNLDAKLRVSMRAEIAKIHRRIGATTIYVTHDQTEAMTLADRIVIMSATKNPAGTGTIGRVEQIGTPQEVYKNPVNKFVAGFIGSPAMNFINVKLVGSEIVSDGFRLKVPEGALKVLREKGYEGKELIFGIRPEDVNAEPAFLETFPDCVVKATISVSELLGSESHLYCQVGKDEFVAKVDARDYLQTGATVELGFDLNKAHFFDVETEKTIY
Complex: ANP_J_5(3C41) / Model_59(3C41/J) = [5.1]	Download	740.35	-10.79	MVELNLKNIYKKYPNSEHYSVEDFNLNIKDKEFIVFVGPSGCGKSTTLRMIAGLEDITEGTASIDGVVVNDVAPKDRDIAMVFQNYALYPHMTVYDNMAFGLKLRKYSKEDINKRVQEAAEILGLKEFLERKPADLSGGQRQRVAMGRAIVRDAKVFLMDEPLSNLDAKLRVSMRAEIAKIHRRIGATTIYVTHDQTEAMTLADRIVIMSATKNPAGTGTIGRVEQIGTPQEVYKNPVNKFVAGFIGSPAMNFINVKLVGSEIVSDGFRLKVPEGALKVLREKGYEGKELIFGIRPEDVNAEPAFLETFPDCVVKATISVSELLGSESHLYCQVGKDEFVAKVDARDYLQTGATVELGFDLNKAHFFDVETEKTIY
Complex: AT4_A_5(2OLK) / Model_71(2OLK/A) = [3.7]	Download	478.57	-10.85	MVELNLKNIYKKYPNSEHYSVEDFNLNIKDKEFIVFVGPSGCGKSTTLRMIAGLEDITEGTASIDGVVVNDVAPKDRDIAMVFQNYALYPHMTVYDNMAFGLKLRKYSKEDINKRVQEAAEILGLKEFLERKPADLSGGQRQRVAMGRAIVRDAKVFLMDEPLSNLDAKLRVSMRAEIAKIHRRIGATTIYVTHDQTEAMTLADRIVIMSATKNPAGTGTIGRVEQIGTPQEVYKNPVNKFVAGFIGSPAMNFINVKLVGSEIVSDGFRLKVPEGALKVLREKGYEGKELIFGIRPEDVNAEPAFLETFPDCVVKATISVSELLGSESHLYCQVGKDEFVAKVDARDYLQTGATVELGFDLNKAHFFDVETEKTIY
Complex: ADP_B_6(2Q0H) / Model_62(2Q0H/B) = [3.6]	Download	1241.09	-5.64	MVELNLKNIYKKYPNSEHYSVEDFNLNIKDKEFIVFVGPSGCGKSTTLRMIAGLEDITEGTASIDGVVVNDVAPKDRDIAMVFQNYALYPHMTVYDNMAFGLKLRKYSKEDINKRVQEAAEILGLKEFLERKPADLSGGQRQRVAMGRAIVRDAKVFLMDEPLSNLDAKLRVSMRAEIAKIHRRIGATTIYVTHDQTEAMTLADRIVIMSATKNPAGTGTIGRVEQIGTPQEVYKNPVNKFVAGFIGSPAMNFINVKLVGSEIVSDGFRLKVPEGALKVLREKGYEGKELIFGIRPEDVNAEPAFLETFPDCVVKATISVSELLGSESHLYCQVGKDEFVAKVDARDYLQTGATVELGFDLNKAHFFDVETEKTIY
Complex: AGS_B_6(3C4J) / Model_60(3C4J/B) = [3.2]	Download	832.18	-2.93	MVELNLKNIYKKYPNSEHYSVEDFNLNIKDKEFIVFVGPSGCGKSTTLRMIAGLEDITEGTASIDGVVVNDVAPKDRDIAMVFQNYALYPHMTVYDNMAFGLKLRKYSKEDINKRVQEAAEILGLKEFLERKPADLSGGQRQRVAMGRAIVRDAKVFLMDEPLSNLDAKLRVSMRAEIAKIHRRIGATTIYVTHDQTEAMTLADRIVIMSATKNPAGTGTIGRVEQIGTPQEVYKNPVNKFVAGFIGSPAMNFINVKLVGSEIVSDGFRLKVPEGALKVLREKGYEGKELIFGIRPEDVNAEPAFLETFPDCVVKATISVSELLGSESHLYCQVGKDEFVAKVDARDYLQTGATVELGFDLNKAHFFDVETEKTIY
Consensus [pKd Mean = 4.24]	-	847 (s=249)	-6 (s=3)	MVELNLKNIYKKYPNSEHYSVEDFNLNIKDKEFIVFVGPSGCGKSTTLRMIAGLEDITEGTASIDGVVVNDVAPKDRDIAMVFQNYALYPHMTVYDNMAFGLKLRKYSKEDINKRVQEAAEILGLKEFLERKPADLSGGQRQRVAMGRAIVRDAKVFLMDEPLSNLDAKLRVSMRAEIAKIHRRIGATTIYVTHDQTEAMTLADRIVIMSATKNPAGTGTIGRVEQIGTPQEVYKNPVNKFVAGFIGSPAMNFINVKLVGSEIVSDGFRLKVPEGALKVLREKGYEGKELIFGIRPEDVNAEPAFLETFPDCVVKATISVSELLGSESHLYCQVGKDEFVAKVDARDYLQTGATVELGFDLNKAHFFDVETEKTIY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	11	CG	10	5	1[O], 4[C], 5[N],
LYS	11	CE	10	5	5[C], 5[N],
LYS	11	CD	3	5	1[N], 2[C],
LYS	11	NZ	4	5	2[N], 2[C],
TYR	13	CE2	18	5	10[C], 5[N], 3[O],
TYR	13	CE1	22	5	10[C], 5[N], 1[P], 6[O],
TYR	13	CD1	21	5	1[P], 5[N], 10[C], 5[O],
TYR	13	CG	19	5	4[O], 5[N], 10[C],
TYR	13	CD2	17	5	2[O], 5[N], 10[C],
TYR	13	CZ	21	5	5[O], 5[N], 1[P], 10[C],
PRO	14	CD	10	5	5[C], 4[N], 1[O],
PRO	14	CG	6	5	2[N], 4[C],
SER	16	OG	15	5	4[O], 2[N], 9[C],
SER	20	OG	22	5	4[N], 1[P], 10[C], 7[O],
VAL	21	CG2	2	5	1[O], 1[C],
PRO	39	CD	8	5	8[O],
PRO	39	CG	9	5	8[O], 1[P],
SER	40	OG	55	5	2[S], 34[O], 1[N], 8[C], 10[P],
CYS	42	SG	55	5	5[C], 1[N], 12[P], 36[O], 1[S],
LYS	44	CE	52	5	2[S], 36[O], 13[P], 1[N],
LYS	44	CD	48	5	2[S], 32[O], 1[N], 13[P],
LYS	44	CG	58	5	13[P], 2[C], 1[N], 40[O], 2[S],
LYS	44	NZ	60	5	3[C], 1[N], 13[P], 41[O], 2[S],
SER	45	OG	66	5	8[C], 2[N], 13[P], 41[O], 2[S],
THR	46	OG1	131	5	1[S], 48[O], 10[P], 48[C], 24[N],
THR	46	CG2	83	5	27[O], 15[N], 36[C], 5[P],
THR	47	CG2	1	5	1[O],
THR	47	OG1	21	5	6[P], 15[O],
LEU	48	CD1	3	5	3[O],
LEU	48	CG	3	5	3[O],
ARG	49	CG	13	5	3[N], 1[C], 9[O],
ARG	49	CD	34	5	4[P], 9[N], 8[C], 13[O],
ARG	49	NE	42	5	15[O], 10[N], 13[C], 4[P],
ARG	49	CZ	57	5	6[P], 13[N], 17[C], 21[O],
MET	50	CE	2	5	2[O],
GLU	55	CD	42	5	21[C], 19[N], 2[O],
GLU	55	OE1	53	5	23[C], 1[P], 22[N], 7[O],
GLU	55	OE2	50	5	3[O], 1[P], 22[N], 24[C],
GLU	55	CG	28	5	1[O], 14[C], 13[N],
GLN	84	CG	2	5	1[O], 1[S],
GLN	84	NE2	4	5	2[O], 1[S], 1[P],
GLN	84	CD	6	5	1[S], 4[O], 1[P],
GLN	84	OE1	14	5	1[S], 10[O], 3[P],
ASP	160	CG	30	5	7[P], 1[N], 21[O], 1[S],
ASP	160	OD2	45	5	1[N], 13[P], 29[O], 2[S],
ASP	160	OD1	42	5	11[P], 1[N], 28[O], 2[S],
GLU	161	CG	26	5	2[S], 17[O], 7[P],
GLU	161	OE1	30	5	1[S], 21[O], 1[N], 7[P],
GLU	161	OE2	41	5	2[S], 29[O], 1[N], 9[P],
GLU	161	CD	34	5	8[P], 1[N], 23[O], 2[S],
SER	164	OG	4	5	1[P], 1[S], 2[O],
VAL	192	CG1	36	5	2[S], 24[O], 9[P], 1[N],
VAL	192	CG2	21	5	1[S], 15[O], 5[P],
HIS	194	CD2	14	5	4[P], 9[O], 1[S],
HIS	194	CG	7	5	1[S], 5[O], 1[P],
HIS	194	NE2	21	5	2[S], 14[O], 5[P],
HIS	194	ND1	8	5	6[O], 1[S], 1[P],
HIS	194	CE1	16	5	4[P], 11[O], 1[S],
MET	209	CG	5	5	5[O],
MET	209	SD	18	5	4[P], 14[O],
MET	209	CE	25	5	7[P], 1[C], 17[O],
PHE	245	CE2	1	5	1[O],
PHE	245	CZ	1	5	1[O],
Total = 63


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