Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: ADP_A_3(1F3O) / Model_5(1F3O/A) = [6.0]	Download	1219.25	8.60	MLQLKDIKKYYKVGETTTKALDGVSVAFRQKEFVAILGPSGSGKTTMLNVIGGLDNYDSGDMVINGKSTKDFKDSDWDAYRNNSIGFIFQSYNLIGHLGIIENVELGMTLSGVSKDEKRKRAEDALHRVGLTNHMHKKPNQLSGGQMQRVAIARALANDPDILLCDEPTGALDTETSIQIMELIQELSKEKLVIMVTHNPELAHQYADRIIEFSDGKILTDSHPHIERPKDDQFNLRRTKMSFWTALKLSFNNIRTKKGRTFLTSFASSIGIIGIAIVLSLSSGFQKQIDNTQAETMAKFPITISKVTTNQTRDDAGLGASKADYPDSKTITAKVSEEDKAQHTNKIDQTYVDYVTDIDPNLSNNIGFTRTTGINLLRDVNGKVQPVSFSNQNPDTESLSLSSTMSAMTGVGVSSFPTQLDTSKENFLKDNYSLLAGSYPASATDVVLIVDGNNNTNINALKNLGFDVKEDEKLDFDDIVGTTFKLVNNNTYYTKLPTGNFIPNTDYDAMYQNASDELKISGILRVKSSSTMNLLSPGIAYSDQLTTQIVNENKESEIVKAQRDSGVNVLTTEKVDENAKQTLLSYLGGDSLPSSIMIYPNNFEDKEKILDYLDDYNKGKSDEDKIIYTDLAGTMTELTGGLMDAITYVLIAFAGISLVTSMIMISIITYTSVIERTKEIGVLKALGARKKDITRVFDAETCILGISSGILGVFIAWLATFPINSILYNMTDLKNVAQLNPVHAIILVIVSTILTMLGGHLPARMAAKKDAAIALRAE
Complex: ATP_J_5(4YMU) / Model_47(4YMU/J) = [5.7]	Download	1029.10	5.72	MLQLKDIKKYYKVGETTTKALDGVSVAFRQKEFVAILGPSGSGKTTMLNVIGGLDNYDSGDMVINGKSTKDFKDSDWDAYRNNSIGFIFQSYNLIGHLGIIENVELGMTLSGVSKDEKRKRAEDALHRVGLTNHMHKKPNQLSGGQMQRVAIARALANDPDILLCDEPTGALDTETSIQIMELIQELSKEKLVIMVTHNPELAHQYADRIIEFSDGKILTDSHPHIERPKDDQFNLRRTKMSFWTALKLSFNNIRTKKGRTFLTSFASSIGIIGIAIVLSLSSGFQKQIDNTQAETMAKFPITISKVTTNQTRDDAGLGASKADYPDSKTITAKVSEEDKAQHTNKIDQTYVDYVTDIDPNLSNNIGFTRTTGINLLRDVNGKVQPVSFSNQNPDTESLSLSSTMSAMTGVGVSSFPTQLDTSKENFLKDNYSLLAGSYPASATDVVLIVDGNNNTNINALKNLGFDVKEDEKLDFDDIVGTTFKLVNNNTYYTKLPTGNFIPNTDYDAMYQNASDELKISGILRVKSSSTMNLLSPGIAYSDQLTTQIVNENKESEIVKAQRDSGVNVLTTEKVDENAKQTLLSYLGGDSLPSSIMIYPNNFEDKEKILDYLDDYNKGKSDEDKIIYTDLAGTMTELTGGLMDAITYVLIAFAGISLVTSMIMISIITYTSVIERTKEIGVLKALGARKKDITRVFDAETCILGISSGILGVFIAWLATFPINSILYNMTDLKNVAQLNPVHAIILVIVSTILTMLGGHLPARMAAKKDAAIALRAE
Complex: ACP_A_4(5X40) / Model_88(5X40/A) = [5.6]	Download	631.84	9.71	MLQLKDIKKYYKVGETTTKALDGVSVAFRQKEFVAILGPSGSGKTTMLNVIGGLDNYDSGDMVINGKSTKDFKDSDWDAYRNNSIGFIFQSYNLIGHLGIIENVELGMTLSGVSKDEKRKRAEDALHRVGLTNHMHKKPNQLSGGQMQRVAIARALANDPDILLCDEPTGALDTETSIQIMELIQELSKEKLVIMVTHNPELAHQYADRIIEFSDGKILTDSHPHIERPKDDQFNLRRTKMSFWTALKLSFNNIRTKKGRTFLTSFASSIGIIGIAIVLSLSSGFQKQIDNTQAETMAKFPITISKVTTNQTRDDAGLGASKADYPDSKTITAKVSEEDKAQHTNKIDQTYVDYVTDIDPNLSNNIGFTRTTGINLLRDVNGKVQPVSFSNQNPDTESLSLSSTMSAMTGVGVSSFPTQLDTSKENFLKDNYSLLAGSYPASATDVVLIVDGNNNTNINALKNLGFDVKEDEKLDFDDIVGTTFKLVNNNTYYTKLPTGNFIPNTDYDAMYQNASDELKISGILRVKSSSTMNLLSPGIAYSDQLTTQIVNENKESEIVKAQRDSGVNVLTTEKVDENAKQTLLSYLGGDSLPSSIMIYPNNFEDKEKILDYLDDYNKGKSDEDKIIYTDLAGTMTELTGGLMDAITYVLIAFAGISLVTSMIMISIITYTSVIERTKEIGVLKALGARKKDITRVFDAETCILGISSGILGVFIAWLATFPINSILYNMTDLKNVAQLNPVHAIILVIVSTILTMLGGHLPARMAAKKDAAIALRAE
Consensus [pKd Mean = 5.77]	-	960 (s=244)	8 (s=1)	MLQLKDIKKYYKVGETTTKALDGVSVAFRQKEFVAILGPSGSGKTTMLNVIGGLDNYDSGDMVINGKSTKDFKDSDWDAYRNNSIGFIFQSYNLIGHLGIIENVELGMTLSGVSKDEKRKRAEDALHRVGLTNHMHKKPNQLSGGQMQRVAIARALANDPDILLCDEPTGALDTETSIQIMELIQELSKEKLVIMVTHNPELAHQYADRIIEFSDGKILTDSHPHIERPKDDQFNLRRTKMSFWTALKLSFNNIRTKKGRTFLTSFASSIGIIGIAIVLSLSSGFQKQIDNTQAETMAKFPITISKVTTNQTRDDAGLGASKADYPDSKTITAKVSEEDKAQHTNKIDQTYVDYVTDIDPNLSNNIGFTRTTGINLLRDVNGKVQPVSFSNQNPDTESLSLSSTMSAMTGVGVSSFPTQLDTSKENFLKDNYSLLAGSYPASATDVVLIVDGNNNTNINALKNLGFDVKEDEKLDFDDIVGTTFKLVNNNTYYTKLPTGNFIPNTDYDAMYQNASDELKISGILRVKSSSTMNLLSPGIAYSDQLTTQIVNENKESEIVKAQRDSGVNVLTTEKVDENAKQTLLSYLGGDSLPSSIMIYPNNFEDKEKILDYLDDYNKGKSDEDKIIYTDLAGTMTELTGGLMDAITYVLIAFAGISLVTSMIMISIITYTSVIERTKEIGVLKALGARKKDITRVFDAETCILGISSGILGVFIAWLATFPINSILYNMTDLKNVAQLNPVHAIILVIVSTILTMLGGHLPARMAAKKDAAIALRAE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	9	CE	17	3	9[C], 8[N],
LYS	9	CD	4	3	2[N], 2[C],
LYS	9	NZ	4	3	2[C], 2[N],
LYS	9	CG	18	3	9[C], 7[N], 2[O],
TYR	11	CD2	34	3	5[O], 10[N], 19[C],
TYR	11	CG	38	3	20[C], 10[N], 8[O],
TYR	11	CD1	43	3	20[C], 2[P], 11[O], 10[N],
TYR	11	CZ	42	3	10[N], 10[O], 20[C], 2[P],
TYR	11	CE2	36	3	10[N], 7[O], 18[C], 1[P],
TYR	11	CE1	45	3	20[C], 2[P], 10[N], 13[O],
LYS	12	NZ	1	3	1[C],
LYS	12	CD	3	3	1[C], 2[N],
LYS	12	CG	3	3	1[C], 2[N],
LYS	12	CE	3	3	1[C], 2[N],
VAL	13	CG1	9	3	1[O], 3[N], 5[C],
VAL	13	CG2	2	3	1[C], 1[N],
THR	18	CG2	31	3	8[O], 6[N], 17[C],
THR	18	OG1	23	3	6[O], 5[N], 12[C],
LEU	21	CG	13	3	5[C], 1[P], 7[O],
LEU	21	CD2	20	3	5[C], 3[P], 12[O],
LEU	21	CD1	4	3	4[O],
ILE	36	CG2	5	3	5[O],
PRO	39	CG	4	3	4[O],
PRO	39	CD	5	3	5[O],
SER	40	OG	39	3	7[C], 7[P], 25[O],
SER	42	OG	35	3	5[C], 7[P], 23[O],
LYS	44	CE	34	3	24[O], 2[C], 8[P],
LYS	44	NZ	36	3	26[O], 8[P], 2[C],
LYS	44	CD	30	3	21[O], 1[C], 8[P],
LYS	44	CG	36	3	2[C], 8[P], 26[O],
THR	45	OG1	41	3	8[P], 6[C], 26[O], 1[N],
THR	45	CG2	42	3	7[C], 8[P], 4[N], 23[O],
THR	46	CG2	53	3	4[P], 24[C], 16[O], 9[N],
THR	46	OG1	81	3	29[O], 15[N], 6[P], 31[C],
LEU	48	CD1	1	3	1[O],
LEU	48	CG	1	3	1[O],
ASN	49	CG	8	3	1[P], 1[C], 2[N], 4[O],
ASN	49	ND2	16	3	2[P], 3[C], 4[N], 7[O],
ASN	49	OD1	10	3	5[O], 2[N], 1[P], 2[C],
ASP	55	OD1	9	3	5[C], 4[N],
ASP	55	CG	10	3	5[N], 1[O], 4[C],
ASP	55	OD2	24	3	9[C], 1[P], 5[O], 9[N],
GLN	90	CD	16	3	11[O], 1[C], 4[P],
GLN	90	OE1	20	3	1[C], 4[P], 15[O],
GLN	90	NE2	14	3	9[O], 4[P], 1[C],
GLN	90	CG	9	3	1[C], 2[P], 6[O],
ASP	166	OD2	28	3	19[O], 8[P], 1[C],
ASP	166	CG	17	3	1[C], 4[P], 12[O],
ASP	166	OD1	18	3	12[O], 1[C], 5[P],
GLU	167	OE1	22	3	16[O], 1[C], 5[P],
GLU	167	CG	17	3	12[O], 1[C], 4[P],
GLU	167	OE2	24	3	17[O], 6[P], 1[C],
GLU	167	CD	20	3	1[C], 5[P], 14[O],
VAL	196	CG1	27	3	1[C], 6[P], 20[O],
VAL	196	CG2	13	3	10[O], 3[P],
HIS	198	CD2	16	3	11[O], 1[C], 4[P],
HIS	198	ND1	15	3	1[C], 3[P], 11[O],
HIS	198	CE1	17	3	12[O], 1[C], 4[P],
HIS	198	CG	11	3	2[P], 1[C], 8[O],
HIS	198	NE2	18	3	13[O], 1[C], 4[P],
PHE	213	CD2	8	3	6[O], 2[P],
PHE	213	CE2	5	3	4[O], 1[P],
PHE	213	CD1	1	3	1[O],
PHE	213	CG	4	3	1[P], 3[O],
ASP	215	OD1	2	3	2[O],
ASP	215	CG	1	3	1[O],
Total = 66


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