Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ACP_A_4(5X40) / Model_51(5X40/A) = [6.1]	Download	639.47	7.75	MTDAILQVSDLSVYYNKKKALNSVSLSFQPKEITALIGPSGSGKSTLLKSLNRMGDLNPEVTTTGSVVYNGHNIYSPRTDTVELRKEIGMVFQQPNPFPMTIYENVVYGLRINGIKDKQVLDEAVEKALQGASIWDEVKDRLYDSAIGLSGGQQQRVCVARVLATSPKIILLDEPTSALDPISAGKIEETLYGLKDKYTMLLVTRSMQQASRISDKTGFFLDGDLIEFNDTKQMFLDPQHKETEDYITGKFG
Complex: ATP_J_5(4YMU) / Model_11(4YMU/J) = [5.7]	Download	1269.29	5.81	MTDAILQVSDLSVYYNKKKALNSVSLSFQPKEITALIGPSGSGKSTLLKSLNRMGDLNPEVTTTGSVVYNGHNIYSPRTDTVELRKEIGMVFQQPNPFPMTIYENVVYGLRINGIKDKQVLDEAVEKALQGASIWDEVKDRLYDSAIGLSGGQQQRVCVARVLATSPKIILLDEPTSALDPISAGKIEETLYGLKDKYTMLLVTRSMQQASRISDKTGFFLDGDLIEFNDTKQMFLDPQHKETEDYITGKFG
Complex: ADP_A_3(3TIF) / Model_91(3TIF/A) = [4.3]	Download	787.93	3.27	MTDAILQVSDLSVYYNKKKALNSVSLSFQPKEITALIGPSGSGKSTLLKSLNRMGDLNPEVTTTGSVVYNGHNIYSPRTDTVELRKEIGMVFQQPNPFPMTIYENVVYGLRINGIKDKQVLDEAVEKALQGASIWDEVKDRLYDSAIGLSGGQQQRVCVARVLATSPKIILLDEPTSALDPISAGKIEETLYGLKDKYTMLLVTRSMQQASRISDKTGFFLDGDLIEFNDTKQMFLDPQHKETEDYITGKFG
Complex: ANP_A_2(4AYW) / Model_49(4AYW/A) = [4.2]	Download	830.12	2.77	MTDAILQVSDLSVYYNKKKALNSVSLSFQPKEITALIGPSGSGKSTLLKSLNRMGDLNPEVTTTGSVVYNGHNIYSPRTDTVELRKEIGMVFQQPNPFPMTIYENVVYGLRINGIKDKQVLDEAVEKALQGASIWDEVKDRLYDSAIGLSGGQQQRVCVARVLATSPKIILLDEPTSALDPISAGKIEETLYGLKDKYTMLLVTRSMQQASRISDKTGFFLDGDLIEFNDTKQMFLDPQHKETEDYITGKFG
Consensus [pKd Mean = 5.08]	-	881 (s=234)	4 (s=2)	MTDAILQVSDLSVYYNKKKALNSVSLSFQPKEITALIGPSGSGKSTLLKSLNRMGDLNPEVTTTGSVVYNGHNIYSPRTDTVELRKEIGMVFQQPNPFPMTIYENVVYGLRINGIKDKQVLDEAVEKALQGASIWDEVKDRLYDSAIGLSGGQQQRVCVARVLATSPKIILLDEPTSALDPISAGKIEETLYGLKDKYTMLLVTRSMQQASRISDKTGFFLDGDLIEFNDTKQMFLDPQHKETEDYITGKFG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	13	CG1	10	4	5[N], 4[C], 1[O],
TYR	15	CE1	22	4	5[N], 10[C], 1[P], 6[O],
TYR	15	CD2	17	4	5[N], 10[C], 2[O],
TYR	15	CG	19	4	10[C], 5[N], 4[O],
TYR	15	CZ	21	4	5[O], 1[P], 10[C], 5[N],
TYR	15	CE2	18	4	3[O], 5[N], 10[C],
TYR	15	CD1	21	4	1[P], 5[O], 5[N], 10[C],
ASN	16	ND2	3	4	2[N], 1[C],
ASN	16	OD1	3	4	1[C], 2[N],
ASN	16	CG	3	4	2[N], 1[C],
LYS	18	CG	11	4	6[C], 2[N], 3[O],
LYS	18	CE	11	4	6[C], 2[N], 3[O],
LYS	18	NZ	13	4	3[O], 7[C], 3[N],
LYS	18	CD	15	4	3[N], 9[C], 3[O],
LEU	21	CD1	3	4	3[O],
LEU	21	CG	12	4	6[O], 1[P], 5[C],
LEU	21	CD2	20	4	5[C], 12[O], 3[P],
LEU	36	CG	1	4	1[O],
LEU	36	CD2	1	4	1[O],
PRO	39	CD	6	4	6[O],
PRO	39	CG	4	4	4[O],
SER	40	OG	55	4	10[C], 1[N], 34[O], 10[P],
SER	42	OG	51	4	7[C], 1[N], 32[O], 11[P],
LYS	44	CE	43	4	30[O], 11[P], 1[C], 1[N],
LYS	44	CD	38	4	26[O], 10[P], 1[C], 1[N],
LYS	44	CG	46	4	2[C], 1[N], 32[O], 11[P],
LYS	44	NZ	44	4	2[C], 1[N], 31[O], 10[P],
SER	45	OG	56	4	35[O], 11[P], 8[C], 2[N],
THR	46	OG1	102	4	18[N], 39[C], 8[P], 37[O],
THR	46	CG2	62	4	4[P], 22[O], 10[N], 26[C],
LEU	48	CD1	2	4	2[O],
LEU	48	CG	2	4	2[O],
LYS	49	CD	27	4	7[O], 3[P], 8[C], 9[N],
LYS	49	CE	35	4	3[P], 12[O], 9[N], 11[C],
LYS	49	CG	15	4	2[P], 6[O], 3[N], 4[C],
LYS	49	NZ	46	4	12[N], 19[C], 3[P], 12[O],
ASN	52	CG	3	4	1[P], 2[O],
ASN	52	OD1	1	4	1[O],
ASN	52	ND2	7	4	1[N], 1[C], 1[P], 4[O],
LEU	57	CD1	5	4	2[N], 2[C], 1[O],
LEU	57	CD2	1	4	1[N],
ASN	58	ND2	3	4	1[O], 1[C], 1[N],
GLU	60	CG	9	4	4[N], 4[C], 1[O],
GLU	60	OE2	10	4	5[N], 5[C],
GLU	60	OE1	13	4	2[O], 6[C], 5[N],
GLU	60	CD	10	4	5[N], 5[C],
GLN	93	CD	20	4	1[C], 14[O], 5[P],
GLN	93	NE2	18	4	5[P], 12[O], 1[C],
GLN	93	OE1	27	4	1[C], 6[P], 20[O],
GLN	93	CG	10	4	1[C], 7[O], 2[P],
GLN	94	NE2	1	4	1[O],
ASP	173	OD2	36	4	23[O], 11[P], 1[C], 1[N],
ASP	173	OD1	29	4	20[O], 7[P], 1[C], 1[N],
ASP	173	CG	22	4	6[P], 15[O], 1[C],
GLU	174	OE2	28	4	1[C], 7[P], 20[O],
GLU	174	CD	23	4	1[C], 16[O], 6[P],
GLU	174	OE1	22	4	1[C], 5[P], 16[O],
GLU	174	CG	18	4	4[P], 13[O], 1[C],
SER	177	OG	3	4	1[P], 2[O],
VAL	203	CG2	16	4	4[P], 12[O],
VAL	203	CG1	33	4	8[P], 23[O], 1[N], 1[C],
ARG	205	CZ	27	4	1[C], 1[N], 18[O], 7[P],
ARG	205	CG	14	4	2[P], 11[O], 1[C],
ARG	205	CD	14	4	10[O], 3[P], 1[C],
ARG	205	NE	28	4	19[O], 7[P], 1[C], 1[N],
PHE	220	CE1	1	4	1[O],
PHE	220	CD1	5	4	1[P], 4[O],
PHE	220	CZ	1	4	1[O],
PHE	220	CD2	9	4	7[O], 2[P],
PHE	220	CG	5	4	1[P], 4[O],
PHE	220	CE2	11	4	1[C], 3[P], 7[O],
ASP	222	OD1	1	4	1[O],
TYR	246	CZ	1	4	1[O],
TYR	246	CE1	1	4	1[O],
Total = 74


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