Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: ATP_A_7(1MIW) / Model_39(1MIW/A) = [5.6]	Download	1391.49	-14.50	MRLTQMPSEFQKALPVLEKIKEAGFEAYFVGGSVRDALLHSPIHDVDIATSSYPEETKQIFPRTADIGIEHGTVLVLDGDEEYEVTTFRTEDVYVDYRRPSAVSFVRSLEEDLKRRDFTVNAFALDETGEIVDLFHGLEDLEKQVLRAVGVASERFNEDALRIMRGFRFQASLGFALEPETFKAMKTLTPLLEKISVERTFVEFDKLLLAPFWRRGLASMIESQAYDYLPDMASSQDKLNRLFDLETDFTFESSEQAWAALLWALEIENAQSFLKSWKTSRQFAKQVQDLLIILALRENGELSKRDCYRFDIDLLLQAENLRQAQGKEVNPQAITEKYQSLTIHDKKEIQINGGILIKEYGYQPGPDLGEILTEIEFAIVDGELENNREAIHAYLREKK
Complex: APC_F_6(1VFG) / Model_28(1VFG/B) = [4.8]	Download	1472.22	-14.77	MRLTQMPSEFQKALPVLEKIKEAGFEAYFVGGSVRDALLHSPIHDVDIATSSYPEETKQIFPRTADIGIEHGTVLVLDGDEEYEVTTFRTEDVYVDYRRPSAVSFVRSLEEDLKRRDFTVNAFALDETGEIVDLFHGLEDLEKQVLRAVGVASERFNEDALRIMRGFRFQASLGFALEPETFKAMKTLTPLLEKISVERTFVEFDKLLLAPFWRRGLASMIESQAYDYLPDMASSQDKLNRLFDLETDFTFESSEQAWAALLWALEIENAQSFLKSWKTSRQFAKQVQDLLIILALRENGELSKRDCYRFDIDLLLQAENLRQAQGKEVNPQAITEKYQSLTIHDKKEIQINGGILIKEYGYQPGPDLGEILTEIEFAIVDGELENNREAIHAYLREKK
Complex: CTP_B_8(1MIY) / Model_21(1MIY/B) = [4.5]	Download	1378.00	-12.81	MRLTQMPSEFQKALPVLEKIKEAGFEAYFVGGSVRDALLHSPIHDVDIATSSYPEETKQIFPRTADIGIEHGTVLVLDGDEEYEVTTFRTEDVYVDYRRPSAVSFVRSLEEDLKRRDFTVNAFALDETGEIVDLFHGLEDLEKQVLRAVGVASERFNEDALRIMRGFRFQASLGFALEPETFKAMKTLTPLLEKISVERTFVEFDKLLLAPFWRRGLASMIESQAYDYLPDMASSQDKLNRLFDLETDFTFESSEQAWAALLWALEIENAQSFLKSWKTSRQFAKQVQDLLIILALRENGELSKRDCYRFDIDLLLQAENLRQAQGKEVNPQAITEKYQSLTIHDKKEIQINGGILIKEYGYQPGPDLGEILTEIEFAIVDGELENNREAIHAYLREKK
Consensus [pKd Mean = 4.97]	-	1413 (s=41)	-14 (s=0)	MRLTQMPSEFQKALPVLEKIKEAGFEAYFVGGSVRDALLHSPIHDVDIATSSYPEETKQIFPRTADIGIEHGTVLVLDGDEEYEVTTFRTEDVYVDYRRPSAVSFVRSLEEDLKRRDFTVNAFALDETGEIVDLFHGLEDLEKQVLRAVGVASERFNEDALRIMRGFRFQASLGFALEPETFKAMKTLTPLLEKISVERTFVEFDKLLLAPFWRRGLASMIESQAYDYLPDMASSQDKLNRLFDLETDFTFESSEQAWAALLWALEIENAQSFLKSWKTSRQFAKQVQDLLIILALRENGELSKRDCYRFDIDLLLQAENLRQAQGKEVNPQAITEKYQSLTIHDKKEIQINGGILIKEYGYQPGPDLGEILTEIEFAIVDGELENNREAIHAYLREKK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	30	CG2	21	3	12[C], 9[O],
VAL	30	CG1	3	3	3[O],
SER	33	OG	8	3	1[P], 7[O],
ARG	35	CZ	43	3	9[P], 5[C], 29[O],
ARG	35	CG	15	3	4[P], 11[O],
ARG	35	NE	29	3	6[P], 22[O], 1[C],
ARG	35	CD	25	3	6[P], 1[C], 18[O],
ASP	36	OD2	26	3	6[P], 19[O], 1[C],
ASP	36	OD1	22	3	16[O], 6[P],
ASP	36	CG	21	3	15[O], 6[P],
ILE	43	CG1	2	3	2[O],
ILE	43	CD1	6	3	2[P], 4[O],
HIS	44	CD2	10	3	7[O], 3[P],
HIS	44	NE2	12	3	3[P], 9[O],
HIS	44	CG	17	3	13[O], 4[P],
HIS	44	CE1	14	3	11[O], 3[P],
HIS	44	ND1	20	3	5[P], 15[O],
ASP	45	OD2	12	3	3[P], 1[C], 8[O],
ASP	45	CG	15	3	11[O], 4[P],
ASP	45	OD1	16	3	4[P], 12[O],
ASP	47	OD2	56	3	30[O], 17[C], 1[N], 8[P],
ASP	47	OD1	27	3	4[P], 8[C], 15[O],
ASP	47	CG	36	3	5[P], 20[O], 11[C],
THR	73	OG1	1	3	1[O],
GLU	84	OE1	6	3	2[C], 4[O],
GLU	84	OE2	17	3	9[O], 6[C], 2[P],
GLU	84	CD	8	3	5[O], 3[C],
THR	86	OG1	3	3	1[O], 2[C],
ARG	89	NE	11	3	3[N], 5[C], 3[O],
ARG	89	CZ	16	3	5[N], 8[C], 3[O],
GLU	91	CD	18	3	8[N], 9[C], 1[O],
GLU	91	CG	16	3	9[C], 1[O], 6[N],
GLU	91	OE2	21	3	8[N], 10[C], 3[O],
GLU	91	OE1	19	3	1[O], 9[C], 9[N],
ASP	112	OD1	2	3	2[O],
ASP	112	OD2	5	3	4[O], 1[C],
ASP	112	CG	1	3	1[O],
LEU	113	CD1	1	3	1[O],
LEU	113	CD2	4	3	1[C], 3[O],
LEU	113	CG	2	3	2[O],
ARG	115	CZ	35	3	8[N], 20[C], 7[O],
ARG	115	CG	19	3	4[O], 8[C], 7[N],
ARG	115	NE	26	3	7[N], 13[C], 6[O],
ARG	115	CD	20	3	9[C], 5[O], 6[N],
ARG	116	NE	40	3	22[C], 13[O], 5[N],
ARG	116	CZ	40	3	5[N], 14[O], 21[C],
ARG	116	CD	51	3	1[P], 8[N], 26[C], 16[O],
ARG	116	CG	47	3	9[N], 13[O], 25[C],
ASP	117	CG	75	3	26[O], 30[C], 13[N], 6[P],
ASP	117	OD1	75	3	6[P], 13[N], 30[C], 26[O],
ASP	117	OD2	83	3	13[N], 8[P], 32[O], 30[C],
PHE	118	CE2	6	3	3[N], 3[C],
PHE	118	CE1	39	3	1[P], 12[N], 19[C], 7[O],
PHE	118	CG	9	3	2[N], 3[O], 4[C],
PHE	118	CD1	38	3	18[C], 8[O], 2[P], 10[N],
PHE	118	CZ	22	3	12[C], 1[O], 9[N],
VAL	120	CG2	6	3	1[P], 5[O],
VAL	120	CG1	2	3	2[O],
ASN	121	ND2	85	3	9[P], 9[N], 28[C], 39[O],
ASN	121	CG	75	3	7[N], 9[P], 34[O], 25[C],
ASN	121	OD1	61	3	16[C], 33[O], 9[P], 3[N],
VAL	149	CG2	5	3	2[O], 2[C], 1[N],
SER	153	OG	4	3	2[C], 2[N],
ARG	155	CG	2	3	1[C], 1[N],
ARG	155	CD	4	3	1[C], 1[O], 2[N],
ARG	155	CZ	6	3	1[O], 3[C], 2[N],
ARG	155	NE	7	3	3[C], 1[O], 3[N],
GLU	158	OE1	7	3	3[C], 1[O], 3[N],
ASP	159	CG	26	3	12[N], 1[O], 13[C],
ASP	159	OD1	19	3	9[N], 10[C],
ASP	159	OD2	29	3	15[C], 1[O], 13[N],
LEU	161	CD1	8	3	3[C], 5[N],
LEU	161	CD2	12	3	6[N], 6[C],
LEU	161	CG	11	3	5[C], 6[N],
ARG	162	CZ	33	3	13[N], 3[O], 17[C],
ARG	162	CG	31	3	16[C], 2[O], 13[N],
ARG	162	CD	30	3	13[N], 15[C], 2[O],
ARG	162	NE	34	3	18[C], 3[O], 13[N],
ARG	165	CZ	89	3	13[N], 9[P], 37[O], 30[C],
ARG	165	CG	42	3	16[C], 9[O], 4[P], 13[N],
ARG	165	NE	83	3	33[O], 30[C], 13[N], 7[P],
ARG	165	CD	62	3	13[N], 6[P], 16[O], 27[C],
ARG	168	NE	32	3	22[O], 1[C], 9[P],
ARG	168	CG	12	3	3[P], 9[O],
ARG	168	CD	17	3	3[P], 14[O],
ARG	168	CZ	41	3	9[P], 28[O], 4[C],
PHE	169	CG	26	3	6[P], 1[C], 19[O],
PHE	169	CD1	34	3	1[N], 9[P], 20[O], 4[C],
PHE	169	CE1	70	3	9[P], 7[N], 21[C], 33[O],
PHE	169	CE2	47	3	31[O], 7[C], 9[P],
PHE	169	CD2	31	3	8[P], 1[C], 22[O],
PHE	169	CZ	71	3	5[N], 9[P], 35[O], 22[C],
SER	172	OG	10	3	7[O], 3[P],
LEU	173	CD2	6	3	2[P], 4[O],
LEU	173	CG	5	3	1[P], 4[O],
LEU	173	CD1	5	3	1[P], 4[O],
ARG	199	CZ	7	3	3[C], 4[N],
ARG	199	CD	2	3	2[N],
ARG	199	NE	4	3	2[C], 2[N],
GLU	203	CG	3	3	1[O], 1[C], 1[N],
GLU	203	OE2	7	3	1[N], 1[C], 5[O],
GLU	203	CD	9	3	4[O], 3[C], 2[N],
GLU	203	OE1	21	3	10[O], 5[C], 4[N], 2[P],
LYS	206	NZ	24	3	6[P], 18[O],
LYS	206	CE	17	3	4[P], 13[O],
LYS	206	CD	14	3	3[P], 11[O],
LYS	206	CG	5	3	4[O], 1[P],
Total = 107


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