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: 7DT_B_4(5EXW) / Model_40(5EXW/B) = [9.3]	Download	823.09	3.69	MSKIIGIDLGTTNSAVAVLEGTESKIIANPEGNRTTPSVVSFKNGEIIVGDAAKRQAVTNPDTVISIKSKMGTSEKVSANGKEYTPQEISAMILQYLKGYAEDYLGEKVTKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDKEEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNKLGGDDFDQKIIDHLVAEFKKENGIDLSTDKMAMQRLKDAAEKAKKDLSGVTSTQISLPFITAGEAGPLHLEMTLTRAKFDDLTRDLVERTKVPVRQALSDAGLSLSEIDEVILVGGSTRIPAVVEAVKAETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVSVKAKDLGTQKEQTIVIQSNSGLTDEEIDRMMKDAEANAEADKKRKEEVDLRNEVDQAIFATEKTIKETEGKGFDAERDAAQAALDDLKKAQEDNNLDDMKAKLEALNEKAQGLAVKLYEQAAAAQQAQEGAEGAQATGNAGDDVVDGEFTEK
Complex: ATP_B_4(3LDL) / Model_47(3LDL/B) = [9.0]	Download	906.96	5.24	MSKIIGIDLGTTNSAVAVLEGTESKIIANPEGNRTTPSVVSFKNGEIIVGDAAKRQAVTNPDTVISIKSKMGTSEKVSANGKEYTPQEISAMILQYLKGYAEDYLGEKVTKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDKEEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNKLGGDDFDQKIIDHLVAEFKKENGIDLSTDKMAMQRLKDAAEKAKKDLSGVTSTQISLPFITAGEAGPLHLEMTLTRAKFDDLTRDLVERTKVPVRQALSDAGLSLSEIDEVILVGGSTRIPAVVEAVKAETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVSVKAKDLGTQKEQTIVIQSNSGLTDEEIDRMMKDAEANAEADKKRKEEVDLRNEVDQAIFATEKTIKETEGKGFDAERDAAQAALDDLKKAQEDNNLDDMKAKLEALNEKAQGLAVKLYEQAAAAQQAQEGAEGAQATGNAGDDVVDGEFTEK
Complex: ACP_B_5(5F2R) / Model_32(5F2R/B) = [8.2]	Download	976.51	5.38	MSKIIGIDLGTTNSAVAVLEGTESKIIANPEGNRTTPSVVSFKNGEIIVGDAAKRQAVTNPDTVISIKSKMGTSEKVSANGKEYTPQEISAMILQYLKGYAEDYLGEKVTKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDKEEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNKLGGDDFDQKIIDHLVAEFKKENGIDLSTDKMAMQRLKDAAEKAKKDLSGVTSTQISLPFITAGEAGPLHLEMTLTRAKFDDLTRDLVERTKVPVRQALSDAGLSLSEIDEVILVGGSTRIPAVVEAVKAETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVSVKAKDLGTQKEQTIVIQSNSGLTDEEIDRMMKDAEANAEADKKRKEEVDLRNEVDQAIFATEKTIKETEGKGFDAERDAAQAALDDLKKAQEDNNLDDMKAKLEALNEKAQGLAVKLYEQAAAAQQAQEGAEGAQATGNAGDDVVDGEFTEK
Complex: ADP_A_6(3HSC) / Model_66(3HSC/A) = [7.4]	Download	987.25	2.56	MSKIIGIDLGTTNSAVAVLEGTESKIIANPEGNRTTPSVVSFKNGEIIVGDAAKRQAVTNPDTVISIKSKMGTSEKVSANGKEYTPQEISAMILQYLKGYAEDYLGEKVTKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDKEEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNKLGGDDFDQKIIDHLVAEFKKENGIDLSTDKMAMQRLKDAAEKAKKDLSGVTSTQISLPFITAGEAGPLHLEMTLTRAKFDDLTRDLVERTKVPVRQALSDAGLSLSEIDEVILVGGSTRIPAVVEAVKAETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVSVKAKDLGTQKEQTIVIQSNSGLTDEEIDRMMKDAEANAEADKKRKEEVDLRNEVDQAIFATEKTIKETEGKGFDAERDAAQAALDDLKKAQEDNNLDDMKAKLEALNEKAQGLAVKLYEQAAAAQQAQEGAEGAQATGNAGDDVVDGEFTEK
Complex: DAT_B_9(5F0X) / Model_36(5F0X/B) = [7.1]	Download	964.25	1.59	MSKIIGIDLGTTNSAVAVLEGTESKIIANPEGNRTTPSVVSFKNGEIIVGDAAKRQAVTNPDTVISIKSKMGTSEKVSANGKEYTPQEISAMILQYLKGYAEDYLGEKVTKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDKEEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNKLGGDDFDQKIIDHLVAEFKKENGIDLSTDKMAMQRLKDAAEKAKKDLSGVTSTQISLPFITAGEAGPLHLEMTLTRAKFDDLTRDLVERTKVPVRQALSDAGLSLSEIDEVILVGGSTRIPAVVEAVKAETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVSVKAKDLGTQKEQTIVIQSNSGLTDEEIDRMMKDAEANAEADKKRKEEVDLRNEVDQAIFATEKTIKETEGKGFDAERDAAQAALDDLKKAQEDNNLDDMKAKLEALNEKAQGLAVKLYEQAAAAQQAQEGAEGAQATGNAGDDVVDGEFTEK
Consensus [pKd Mean = 8.20]	-	931 (s=60)	3 (s=1)	MSKIIGIDLGTTNSAVAVLEGTESKIIANPEGNRTTPSVVSFKNGEIIVGDAAKRQAVTNPDTVISIKSKMGTSEKVSANGKEYTPQEISAMILQYLKGYAEDYLGEKVTKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDKEEKILVFDLGGGTFDVSILELGDGVFDVLSTAGDNKLGGDDFDQKIIDHLVAEFKKENGIDLSTDKMAMQRLKDAAEKAKKDLSGVTSTQISLPFITAGEAGPLHLEMTLTRAKFDDLTRDLVERTKVPVRQALSDAGLSLSEIDEVILVGGSTRIPAVVEAVKAETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVSVKAKDLGTQKEQTIVIQSNSGLTDEEIDRMMKDAEANAEADKKRKEEVDLRNEVDQAIFATEKTIKETEGKGFDAERDAAQAALDDLKKAQEDNNLDDMKAKLEALNEKAQGLAVKLYEQAAAAQQAQEGAEGAQATGNAGDDVVDGEFTEK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	8	CG	66	9	47[O], 17[P], 1[N], 1[C],
ASP	8	OD2	74	9	1[C], 54[O], 1[N], 18[P],
ASP	8	OD1	68	9	1[C], 1[N], 18[P], 48[O],
LEU	9	CG	2	9	2[O],
THR	11	CG2	50	9	1[C], 11[P], 1[N], 37[O],
THR	11	OG1	52	9	1[C], 12[P], 1[N], 38[O],
THR	12	CG2	124	9	18[P], 1[N], 70[O], 35[C],
THR	12	OG1	151	9	46[C], 18[P], 3[N], 84[O],
ASN	13	OD1	164	9	9[N], 14[P], 74[O], 66[C],
ASN	13	ND2	196	9	17[P], 17[N], 82[O], 80[C],
ASN	13	CG	172	9	66[C], 16[P], 13[N], 77[O],
SER	14	OG	27	9	20[O], 7[P],
GLU	31	OE1	1	9	1[N],
ASN	33	OD1	19	9	2[N], 16[C],
ASN	33	CG	15	9	13[C], 1[N],
ASN	33	ND2	10	9	1[N], 8[C],
THR	35	CG2	89	9	36[O], 7[N], 10[P], 36[C],
THR	35	OG1	109	9	35[O], 14[N], 7[P], 53[C],
PRO	37	CD	5	9	5[C],
PRO	37	CG	5	9	5[C],
SER	38	OG	35	9	7[P], 28[O],
ASP	51	OD2	4	9	3[C], 1[N],
ASP	51	OD1	9	9	1[N], 8[C],
ASP	51	CG	4	9	1[N], 3[C],
LYS	54	CE	15	9	5[O], 10[C],
LYS	54	CD	3	9	3[C],
LYS	54	NZ	50	9	35[C], 14[O],
SER	66	OG	1	9	1[O],
LYS	68	NZ	46	9	33[O], 11[P], 1[N], 1[C],
LYS	68	CD	41	9	1[N], 11[P], 28[O], 1[C],
LYS	68	CG	17	9	4[P], 12[O], 1[C],
LYS	68	CE	41	9	28[O], 11[P], 1[N], 1[C],
THR	115	OG1	6	9	1[P], 5[O],
PRO	117	CD	10	9	8[O], 2[P],
PRO	117	CG	13	9	1[N], 3[P], 8[O], 1[C],
TYR	119	CD2	1	9	1[O],
TYR	119	CE2	5	9	4[O], 1[P],
TYR	119	CZ	5	9	4[O], 1[P],
TYR	119	CE1	1	9	1[O],
PHE	120	CE1	2	9	2[O],
PHE	120	CZ	1	9	1[O],
GLU	145	CG	19	9	1[C], 15[O], 2[P], 1[N],
GLU	145	OE1	45	9	32[O], 1[N], 11[P], 1[C],
GLU	145	OE2	39	9	1[C], 1[N], 11[P], 26[O],
GLU	145	CD	37	9	24[O], 1[N], 11[P], 1[C],
ASP	168	OD1	83	9	1[N], 18[P], 59[O], 5[C],
ASP	168	CG	64	9	1[C], 44[O], 1[N], 18[P],
ASP	168	OD2	57	9	1[C], 1[N], 18[P], 37[O],
LEU	169	CD1	2	9	2[O],
LEU	169	CG	26	9	8[C], 18[O],
THR	173	CG2	42	9	11[P], 1[N], 29[O], 1[C],
THR	173	OG1	70	9	50[O], 1[N], 16[P], 3[C],
PHE	174	CD1	2	9	2[O],
PHE	174	CG	1	9	1[O],
ASP	175	OD2	30	9	1[C], 20[O], 8[P], 1[N],
ASP	175	OD1	13	9	1[C], 9[O], 3[P],
ASP	175	CG	16	9	1[C], 10[O], 4[P], 1[N],
ASN	195	OD1	1	9	1[O],
ASP	200	OD1	80	9	35[O], 45[C],
ASP	200	OD2	56	9	33[C], 21[O], 2[P],
ASP	200	CG	67	9	41[C], 25[O], 1[P],
PHE	202	CD2	95	9	26[O], 15[N], 54[C],
PHE	202	CZ	2	9	2[O],
PHE	202	CG	29	9	9[C], 9[N], 11[O],
PHE	202	CE2	59	9	9[N], 19[O], 31[C],
ASP	203	OD1	92	9	21[O], 18[N], 53[C],
ASP	203	OD2	78	9	16[N], 23[O], 39[C],
ASP	203	CG	58	9	17[O], 8[N], 33[C],
ASP	234	OD1	2	9	2[C],
GLU	237	OE2	171	9	102[C], 34[N], 33[O],
GLU	237	OE1	145	9	26[O], 25[N], 92[C],
GLU	237	CG	138	9	25[N], 27[O], 85[C],
GLU	237	CD	159	9	100[C], 27[O], 30[N],
LYS	238	NZ	10	9	8[C], 1[N],
LYS	238	CG	11	9	9[C],
LYS	238	CD	6	9	4[C],
LYS	238	CE	10	9	8[C],
LYS	240	NZ	171	9	94[C], 35[O], 41[N],
LYS	240	CG	142	9	74[C], 43[N], 25[O],
LYS	240	CD	153	9	83[C], 26[O], 44[N],
LYS	240	CE	168	9	96[C], 27[O], 45[N],
LYS	241	CD	164	9	46[N], 20[O], 96[C],
LYS	241	NZ	155	9	92[C], 17[O], 44[N],
LYS	241	CG	161	9	46[N], 21[O], 92[C],
LYS	241	CE	174	9	102[C], 23[O], 47[N],
ASP	242	CG	1	9	1[N],
ASP	242	OD1	12	9	9[N], 3[C],
SER	244	OG	99	9	56[C], 43[N],
THR	247	CG2	3	9	2[N], 1[C],
THR	247	OG1	3	9	2[N], 1[C],
PHE	275	CZ	32	9	18[N], 14[C],
PHE	275	CE2	27	9	9[C], 18[N],
PHE	275	CD1	2	9	2[C],
PHE	275	CD2	14	9	5[N], 9[C],
PHE	275	CE1	20	9	11[N], 9[C],
VAL	310	CG2	1	9	1[O],
VAL	310	CG1	40	9	1[C], 25[O], 13[P], 1[N],
SER	313	OG	201	9	94[C], 64[O], 36[N], 7[P],
THR	314	OG1	15	9	2[C], 1[N], 12[O],
THR	314	CG2	4	9	4[O],
ARG	315	CG	117	9	62[C], 45[N], 10[O],
ARG	315	NE	136	9	46[N], 18[O], 72[C],
ARG	315	CZ	131	9	74[C], 46[N], 11[O],
ARG	315	CD	133	9	72[C], 15[O], 46[N],
ILE	316	CG1	117	9	43[N], 15[O], 59[C],
ILE	316	CG2	40	9	22[C], 18[N],
ILE	316	CD1	126	9	26[O], 40[N], 60[C],
PRO	317	CG	9	9	9[N],
PRO	317	CD	43	9	18[C], 25[N],
VAL	319	CG2	5	9	1[N], 4[C],
ASN	336	OD1	14	9	4[N], 10[C],
ASN	336	CG	6	9	6[C],
ASN	336	ND2	11	9	8[C], 3[N],
PRO	337	CG	57	9	29[C], 9[O], 18[N], 1[P],
PRO	337	CD	12	9	5[C], 7[N],
ASP	338	OD2	198	9	107[C], 42[N], 7[P], 42[O],
ASP	338	OD1	159	9	80[C], 42[O], 29[N], 8[P],
ASP	338	CG	185	9	8[P], 31[N], 45[O], 101[C],
GLU	339	CG	7	9	2[C], 5[O],
GLU	339	OE2	2	9	2[C],
VAL	341	CG2	22	9	1[N], 3[P], 18[O],
VAL	341	CG1	13	9	1[N], 1[P], 11[O],
Total = 122


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