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_A_3(3FVQ) / Model_59(3FVQ/A) = [7.0]	Download	1271.06	12.35	MKKPIIEFKNVSKVFEDSNTKVLKDINFELEEGKFYTLLGASGSGKSTILNIIAGLLDATTGDIMLDGVRINDIPTNKRDVHTVFQSYALFPHMNVFENVAFPLRLRKIDKKEIEQRVAEVLKMVQLEGYEKRSIRKLSGGQRQRVAIARAIINQPRVVLLDEPLSALDLKLRTDMQYELRELQQRLGITFVFVTHDQEEALAMSDWIFVMNDGEIVQSGTPVDIYDEPINHFVATFIGESNILPGTMIEDYLVEFNGKRFEAVDGGMKPNEPVEVVIRPEDLRITLPEEGKLQVKVDTQLFRGVHYEIIAYDELGNEWMIHSTRKAIVGEEIGLDFEPEDIHIMRLNETEEEFDARIEEYVEIEEQEAGLINAIEEERDEENKL
Complex: ANP_J_5(3C41) / Model_87(3C41/J) = [6.2]	Download	905.65	11.41	MKKPIIEFKNVSKVFEDSNTKVLKDINFELEEGKFYTLLGASGSGKSTILNIIAGLLDATTGDIMLDGVRINDIPTNKRDVHTVFQSYALFPHMNVFENVAFPLRLRKIDKKEIEQRVAEVLKMVQLEGYEKRSIRKLSGGQRQRVAIARAIINQPRVVLLDEPLSALDLKLRTDMQYELRELQQRLGITFVFVTHDQEEALAMSDWIFVMNDGEIVQSGTPVDIYDEPINHFVATFIGESNILPGTMIEDYLVEFNGKRFEAVDGGMKPNEPVEVVIRPEDLRITLPEEGKLQVKVDTQLFRGVHYEIIAYDELGNEWMIHSTRKAIVGEEIGLDFEPEDIHIMRLNETEEEFDARIEEYVEIEEQEAGLINAIEEERDEENKL
Complex: AT4_B_6(2OLK) / Model_82(2OLK/B) = [6.0]	Download	792.27	20.00	MKKPIIEFKNVSKVFEDSNTKVLKDINFELEEGKFYTLLGASGSGKSTILNIIAGLLDATTGDIMLDGVRINDIPTNKRDVHTVFQSYALFPHMNVFENVAFPLRLRKIDKKEIEQRVAEVLKMVQLEGYEKRSIRKLSGGQRQRVAIARAIINQPRVVLLDEPLSALDLKLRTDMQYELRELQQRLGITFVFVTHDQEEALAMSDWIFVMNDGEIVQSGTPVDIYDEPINHFVATFIGESNILPGTMIEDYLVEFNGKRFEAVDGGMKPNEPVEVVIRPEDLRITLPEEGKLQVKVDTQLFRGVHYEIIAYDELGNEWMIHSTRKAIVGEEIGLDFEPEDIHIMRLNETEEEFDARIEEYVEIEEQEAGLINAIEEERDEENKL
Complex: ADP_B_6(2OLJ) / Model_84(2OLJ/B) = [5.8]	Download	352.40	8.69	MKKPIIEFKNVSKVFEDSNTKVLKDINFELEEGKFYTLLGASGSGKSTILNIIAGLLDATTGDIMLDGVRINDIPTNKRDVHTVFQSYALFPHMNVFENVAFPLRLRKIDKKEIEQRVAEVLKMVQLEGYEKRSIRKLSGGQRQRVAIARAIINQPRVVLLDEPLSALDLKLRTDMQYELRELQQRLGITFVFVTHDQEEALAMSDWIFVMNDGEIVQSGTPVDIYDEPINHFVATFIGESNILPGTMIEDYLVEFNGKRFEAVDGGMKPNEPVEVVIRPEDLRITLPEEGKLQVKVDTQLFRGVHYEIIAYDELGNEWMIHSTRKAIVGEEIGLDFEPEDIHIMRLNETEEEFDARIEEYVEIEEQEAGLINAIEEERDEENKL
Complex: AGS_B_6(3C4J) / Model_72(3C4J/B) = [5.2]	Download	911.31	16.61	MKKPIIEFKNVSKVFEDSNTKVLKDINFELEEGKFYTLLGASGSGKSTILNIIAGLLDATTGDIMLDGVRINDIPTNKRDVHTVFQSYALFPHMNVFENVAFPLRLRKIDKKEIEQRVAEVLKMVQLEGYEKRSIRKLSGGQRQRVAIARAIINQPRVVLLDEPLSALDLKLRTDMQYELRELQQRLGITFVFVTHDQEEALAMSDWIFVMNDGEIVQSGTPVDIYDEPINHFVATFIGESNILPGTMIEDYLVEFNGKRFEAVDGGMKPNEPVEVVIRPEDLRITLPEEGKLQVKVDTQLFRGVHYEIIAYDELGNEWMIHSTRKAIVGEEIGLDFEPEDIHIMRLNETEEEFDARIEEYVEIEEQEAGLINAIEEERDEENKL
Consensus [pKd Mean = 6.04]	-	846 (s=294)	13 (s=4)	MKKPIIEFKNVSKVFEDSNTKVLKDINFELEEGKFYTLLGASGSGKSTILNIIAGLLDATTGDIMLDGVRINDIPTNKRDVHTVFQSYALFPHMNVFENVAFPLRLRKIDKKEIEQRVAEVLKMVQLEGYEKRSIRKLSGGQRQRVAIARAIINQPRVVLLDEPLSALDLKLRTDMQYELRELQQRLGITFVFVTHDQEEALAMSDWIFVMNDGEIVQSGTPVDIYDEPINHFVATFIGESNILPGTMIEDYLVEFNGKRFEAVDGGMKPNEPVEVVIRPEDLRITLPEEGKLQVKVDTQLFRGVHYEIIAYDELGNEWMIHSTRKAIVGEEIGLDFEPEDIHIMRLNETEEEFDARIEEYVEIEEQEAGLINAIEEERDEENKL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	13	CE	36	5	16[N], 18[C], 2[O],
LYS	13	NZ	22	5	11[C], 11[N],
LYS	13	CD	4	5	2[N], 2[C],
LYS	13	CG	17	5	5[O], 7[C], 5[N],
PHE	15	CG	94	5	19[O], 25[N], 50[C],
PHE	15	CD1	83	5	1[P], 15[O], 42[C], 25[N],
PHE	15	CE1	84	5	25[N], 42[C], 16[O], 1[P],
PHE	15	CE2	106	5	25[N], 49[C], 28[O], 4[P],
PHE	15	CD2	99	5	24[O], 4[P], 25[N], 46[C],
PHE	15	CZ	104	5	50[C], 25[N], 24[O], 5[P],
GLU	16	CG	7	5	4[C], 3[N],
GLU	16	OE1	7	5	4[C], 3[N],
GLU	16	OE2	8	5	4[C], 4[N],
GLU	16	CD	7	5	4[C], 3[N],
SER	18	OG	16	5	7[C], 9[N],
THR	20	OG1	58	5	14[O], 14[N], 30[C],
THR	20	CG2	71	5	17[O], 41[C], 13[N],
VAL	22	CG1	114	5	42[O], 9[P], 17[N], 46[C],
VAL	22	CG2	112	5	5[P], 35[O], 22[N], 50[C],
LEU	23	CG	23	5	7[C], 12[O], 4[P],
LEU	23	CD2	34	5	5[P], 22[O], 7[C],
LEU	23	CD1	6	5	1[C], 5[O],
LEU	38	CG	1	5	1[O],
LEU	38	CD2	3	5	2[O], 1[P],
SER	42	OG	58	5	1[N], 8[C], 2[S], 36[O], 11[P],
SER	44	OG	56	5	1[N], 6[C], 1[S], 13[P], 35[O],
LYS	46	CE	52	5	36[O], 13[P], 1[N], 2[S],
LYS	46	CG	60	5	13[P], 41[O], 1[N], 2[S], 3[C],
LYS	46	CD	47	5	2[S], 1[N], 31[O], 13[P],
LYS	46	NZ	62	5	1[N], 5[C], 2[S], 13[P], 41[O],
SER	47	OG	67	5	13[P], 41[O], 9[C], 2[S], 2[N],
THR	48	CG2	81	5	5[P], 27[O], 14[N], 35[C],
THR	48	OG1	131	5	48[O], 10[P], 48[C], 1[S], 24[N],
ILE	49	CD1	18	5	15[O], 3[P],
ILE	49	CG1	21	5	6[P], 15[O],
LEU	50	CG	4	5	4[O],
LEU	50	CD2	1	5	1[O],
LEU	50	CD1	4	5	4[O],
ASN	51	ND2	47	5	13[C], 10[N], 19[O], 5[P],
ASN	51	CG	19	5	2[P], 10[O], 2[C], 5[N],
ASN	51	OD1	6	5	5[O], 1[C],
LEU	57	CD2	29	5	13[C], 11[N], 5[O],
LEU	57	CD1	36	5	15[C], 14[N], 2[P], 5[O],
LEU	57	CG	15	5	8[C], 7[N],
GLN	86	NE2	12	5	2[P], 8[O], 2[S],
GLN	86	CD	16	5	3[P], 11[O], 2[S],
GLN	86	OE1	27	5	2[S], 18[O], 7[P],
GLN	86	CG	6	5	1[S], 4[O], 1[P],
ASP	162	OD1	45	5	1[N], 2[S], 31[O], 11[P],
ASP	162	OD2	48	5	2[S], 1[N], 13[P], 32[O],
ASP	162	CG	34	5	1[N], 2[S], 9[P], 22[O],
GLU	163	OE1	24	5	1[N], 2[S], 15[O], 6[P],
GLU	163	OE2	30	5	1[N], 2[S], 6[P], 21[O],
GLU	163	CG	20	5	2[S], 5[P], 13[O],
GLU	163	CD	27	5	2[S], 1[N], 7[P], 17[O],
SER	166	OG	1	5	1[S],
VAL	194	CG1	30	5	8[P], 19[O], 1[N], 2[S],
VAL	194	CG2	19	5	5[P], 13[O], 1[S],
HIS	196	CE1	13	5	2[S], 8[O], 3[P],
HIS	196	CD2	9	5	1[S], 3[P], 5[O],
HIS	196	ND1	3	5	2[O], 1[S],
HIS	196	CG	3	5	1[S], 2[O],
HIS	196	NE2	16	5	2[S], 10[O], 4[P],
MET	211	SD	21	5	17[O], 4[P],
MET	211	CE	29	5	2[C], 9[P], 18[O],
MET	211	CG	5	5	5[O],
ASP	213	OD1	1	5	1[O],
PHE	237	CE2	1	5	1[O],
PHE	237	CZ	1	5	1[O],
Total = 69


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