Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: NDP_A_6(4TSK) / Model_113(4TSK/A) = [11.1]	Download	1754.32	17.05	MTVQMEYEKDVKVAALDGKKIAVIGYGSQGHAHAQNLRDSGRDVIIGVRPGKSFDKAKEDGFDTYTVAEATKLADVIMILAPDEIQQELYEAEIAPNLEAGNAVGFAHGFNIHFEFIKVPADVDVFMCAPKGPGHLVRRTYEEGFGVPALYAVYQDATGNAKNIAMDWCKGVGAARVGLLETTYKEETEEDLFGEQAVLCGGLTALIEAGFEVLTEAGYAPELAYFEVLHEMKLIVDLIYEGGFKKMRQSISNTAEYGDYVSGPRVITEQVKENMKAVLADIQNGKFANDFVNDYKAGRPKLTAYREQAANLEIEKVGAELRKAMPFVGKNDDDAFKIYN
Complex: NAP_B_9(4KQW) / Model_21(4KQW/B) = [9.3]	Download	1938.63	19.03	MTVQMEYEKDVKVAALDGKKIAVIGYGSQGHAHAQNLRDSGRDVIIGVRPGKSFDKAKEDGFDTYTVAEATKLADVIMILAPDEIQQELYEAEIAPNLEAGNAVGFAHGFNIHFEFIKVPADVDVFMCAPKGPGHLVRRTYEEGFGVPALYAVYQDATGNAKNIAMDWCKGVGAARVGLLETTYKEETEEDLFGEQAVLCGGLTALIEAGFEVLTEAGYAPELAYFEVLHEMKLIVDLIYEGGFKKMRQSISNTAEYGDYVSGPRVITEQVKENMKAVLADIQNGKFANDFVNDYKAGRPKLTAYREQAANLEIEKVGAELRKAMPFVGKNDDDAFKIYN
Complex: NAD_B_10(4KQX) / Model_116(4KQX/B) = [9.2]	Download	1852.45	13.08	MTVQMEYEKDVKVAALDGKKIAVIGYGSQGHAHAQNLRDSGRDVIIGVRPGKSFDKAKEDGFDTYTVAEATKLADVIMILAPDEIQQELYEAEIAPNLEAGNAVGFAHGFNIHFEFIKVPADVDVFMCAPKGPGHLVRRTYEEGFGVPALYAVYQDATGNAKNIAMDWCKGVGAARVGLLETTYKEETEEDLFGEQAVLCGGLTALIEAGFEVLTEAGYAPELAYFEVLHEMKLIVDLIYEGGFKKMRQSISNTAEYGDYVSGPRVITEQVKENMKAVLADIQNGKFANDFVNDYKAGRPKLTAYREQAANLEIEKVGAELRKAMPFVGKNDDDAFKIYN
Consensus [pKd Mean = 9.87]	-	1848 (s=75)	16 (s=2)	MTVQMEYEKDVKVAALDGKKIAVIGYGSQGHAHAQNLRDSGRDVIIGVRPGKSFDKAKEDGFDTYTVAEATKLADVIMILAPDEIQQELYEAEIAPNLEAGNAVGFAHGFNIHFEFIKVPADVDVFMCAPKGPGHLVRRTYEEGFGVPALYAVYQDATGNAKNIAMDWCKGVGAARVGLLETTYKEETEEDLFGEQAVLCGGLTALIEAGFEVLTEAGYAPELAYFEVLHEMKLIVDLIYEGGFKKMRQSISNTAEYGDYVSGPRVITEQVKENMKAVLADIQNGKFANDFVNDYKAGRPKLTAYREQAANLEIEKVGAELRKAMPFVGKNDDDAFKIYN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	24	CG1	2	3	1[C], 1[N],
ILE	24	CD1	1	3	1[C],
ILE	24	CG2	28	3	13[C], 5[O], 10[N],
TYR	26	CD2	13	3	6[O], 1[P], 6[C],
TYR	26	CD1	6	3	4[O], 2[C],
TYR	26	CE2	4	3	4[O],
TYR	26	CG	18	3	7[O], 1[P], 10[C],
TYR	26	CE1	3	3	3[O],
SER	28	OG	61	3	27[O], 6[P], 6[N], 22[C],
GLN	29	OE1	57	3	33[C], 6[N], 15[O], 3[P],
GLN	29	CD	66	3	33[C], 6[N], 3[P], 24[O],
GLN	29	NE2	61	3	33[C], 6[N], 19[O], 3[P],
GLN	29	CG	75	3	6[N], 6[P], 30[O], 33[C],
HIS	31	CE1	5	3	5[O],
HIS	31	ND1	6	3	6[O],
HIS	33	ND1	3	3	3[O],
HIS	33	CG	3	3	3[O],
HIS	33	CD2	29	3	3[N], 6[O], 20[C],
HIS	33	CE1	23	3	17[C], 3[O], 3[N],
HIS	33	NE2	37	3	4[N], 7[O], 26[C],
ILE	46	CG2	5	3	4[O], 1[N],
VAL	48	CG1	39	3	14[O], 2[P], 5[N], 18[C],
VAL	48	CG2	15	3	3[C], 1[P], 9[O], 2[N],
ARG	49	CG	50	3	15[N], 11[O], 2[P], 22[C],
ARG	49	NE	60	3	15[O], 2[P], 15[N], 28[C],
ARG	49	CD	56	3	24[C], 15[N], 2[P], 15[O],
ARG	49	CZ	61	3	29[C], 15[N], 2[P], 15[O],
PRO	50	CD	5	3	2[C], 1[O], 2[N],
LYS	52	NZ	42	3	20[C], 1[P], 11[O], 10[N],
LYS	52	CD	41	3	8[N], 13[O], 2[P], 18[C],
LYS	52	CE	41	3	19[C], 2[P], 10[O], 10[N],
LYS	52	CG	34	3	13[O], 2[P], 5[N], 14[C],
SER	53	OG	28	3	3[N], 14[O], 3[P], 8[C],
PHE	54	CZ	11	3	1[P], 5[O], 5[C],
PHE	54	CE2	7	3	4[C], 3[O],
PHE	54	CD1	11	3	4[O], 1[N], 6[C],
PHE	54	CG	8	3	5[C], 3[O],
PHE	54	CD2	6	3	4[C], 2[O],
PHE	54	CE1	13	3	6[C], 5[O], 1[P], 1[N],
LYS	56	CD	1	3	1[O],
THR	66	CG2	2	3	1[N], 1[C],
VAL	67	CG1	11	3	6[N], 5[C],
VAL	67	CG2	21	3	12[C], 9[N],
MET	78	CG	6	3	3[O], 3[C],
MET	78	SD	11	3	6[O], 5[C],
MET	78	CE	1	3	1[O],
ILE	79	CG2	14	3	5[O], 9[C],
ILE	79	CG1	1	3	1[O],
LEU	80	CD2	62	3	33[C], 23[O], 3[P], 3[N],
LEU	80	CD1	39	3	3[N], 3[P], 15[O], 18[C],
LEU	80	CG	46	3	23[C], 3[N], 17[O], 3[P],
PRO	82	CG	95	3	41[C], 14[N], 33[O], 7[P],
PRO	82	CD	101	3	42[C], 15[N], 8[P], 36[O],
ASP	83	OD1	43	3	3[P], 16[O], 3[N], 21[C],
ASP	83	CG	45	3	3[N], 18[O], 3[P], 21[C],
ASP	83	OD2	64	3	5[N], 3[P], 24[O], 32[C],
GLU	84	CD	9	3	2[C], 2[N], 5[O],
GLU	84	OE2	14	3	3[C], 2[N], 7[O], 2[P],
GLU	84	CG	3	3	2[N], 1[O],
GLU	84	OE1	26	3	7[C], 17[O], 1[P], 1[N],
ILE	85	CG1	46	3	23[C], 8[O], 15[N],
ILE	85	CG2	43	3	15[N], 5[O], 23[C],
ILE	85	CD1	50	3	15[N], 9[O], 2[P], 24[C],
GLN	86	CG	24	3	12[O], 12[C],
GLN	86	NE2	42	3	17[C], 19[O], 3[P], 3[N],
GLN	86	OE1	26	3	11[O], 15[C],
GLN	86	CD	27	3	15[C], 12[O],
GLU	88	OE2	2	3	2[N],
GLU	88	OE1	10	3	5[N], 5[C],
GLU	88	CG	2	3	2[N],
GLU	88	CD	5	3	3[N], 2[C],
LEU	89	CG	33	3	16[C], 2[O], 15[N],
LEU	89	CD2	41	3	22[C], 15[N], 4[O],
LEU	89	CD1	31	3	16[C], 15[N],
GLU	93	OE2	8	3	5[C], 3[N],
GLU	93	CD	8	3	4[N], 4[C],
GLU	93	CG	8	3	4[C], 4[N],
GLU	93	OE1	9	3	5[C], 4[N],
PHE	106	CD2	8	3	4[O], 4[C],
PHE	106	CD1	5	3	2[C], 3[O],
PHE	106	CG	7	3	4[C], 3[O],
PHE	106	CE2	2	3	2[O],
PHE	106	CE1	1	3	1[O],
HIS	108	CE1	28	3	3[N], 6[O], 19[C],
HIS	108	NE2	34	3	22[C], 9[O], 3[N],
HIS	108	ND1	39	3	9[O], 3[N], 27[C],
HIS	108	CG	45	3	12[O], 3[N], 30[C],
HIS	108	CD2	45	3	12[O], 3[N], 30[C],
PHE	110	CG	8	3	6[O], 2[C],
PHE	110	CD2	5	3	5[O],
PHE	110	CD1	5	3	5[O],
ASN	111	CG	4	3	1[C], 3[O],
ASN	111	OD1	3	3	3[O],
ASN	111	ND2	14	3	6[O], 8[C],
MET	127	CG	2	3	2[C],
MET	127	SD	8	3	5[C], 3[O],
PRO	130	CD	30	3	5[O], 4[N], 21[C],
PRO	130	CG	30	3	4[N], 5[O], 21[C],
LYS	131	CE	9	3	9[C],
LYS	131	CD	4	3	4[C],
LYS	131	NZ	12	3	3[N], 9[C],
LYS	131	CG	3	3	3[C],
PRO	133	CD	18	3	12[C], 3[O], 3[N],
PRO	133	CG	15	3	3[N], 3[O], 9[C],
HIS	135	ND1	15	3	3[N], 9[O], 3[C],
HIS	135	CE1	17	3	3[C], 3[N], 1[P], 10[O],
HIS	135	CG	4	3	2[O], 2[N],
HIS	135	NE2	3	3	3[O],
VAL	137	CG2	22	3	2[N], 2[O], 18[C],
VAL	147	CG1	4	3	4[C],
GLU	187	CD	13	3	8[C], 3[O], 2[N],
GLU	187	OE1	14	3	4[O], 2[N], 8[C],
GLU	187	OE2	22	3	16[C], 3[O], 3[N],
GLU	187	CG	1	3	1[C],
ASP	191	CG	27	3	21[C], 3[O], 3[N],
ASP	191	OD1	30	3	3[O], 3[N], 24[C],
ASP	191	OD2	32	3	3[N], 4[O], 25[C],
LEU	192	CD2	3	3	3[O],
GLU	195	OE1	33	3	5[N], 5[O], 23[C],
GLU	195	CD	14	3	10[C], 1[N], 3[O],
GLU	195	OE2	6	3	3[O], 1[N], 2[C],
PHE	291	CE2	1	3	1[O],
TYR	295	CE1	5	3	4[N], 1[C],
TYR	295	CZ	9	3	4[N], 5[C],
TYR	295	CE2	3	3	3[N],
ARG	299	NE	2	3	2[N],
ARG	299	CZ	6	3	2[O], 2[N], 2[C],
Total = 127


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