Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: UP2_A_3(2YBQ) / Model_10(2YBQ/A) = [8.5]	Download	2352.63	24.67	MDIFPISLKLQQQRCLIVGGGHIALRKATLLAKAGAIIDVVAPAIEDQLLQLITTTGGVSFIEAFAEKFLSTPYRLVIAATNDAEVNKTVFEQCEARNLLVNSIDDIPHCRFMVPAIIDRSPLIVSVASNGTSPVLSRQIRTQLETSIPHGMGKLAEFSGKWRNQVKEKISNPDERRIFWENLYASPLKEQVFNDNLDVADSMLEQALQEWEAPKGEVYLVGAGPGDPELITLKALRLMQQADVVIYDRLVSAPILELCRRDATKIYVGKERSNHSVPQEGINALLVDYAKKGKRVCRLKGGDPFIFGRGGEEIQELFQAGVPFQIVPGITAASGCSAYAGIPLTHRDYALSVRFLTGHLKEGSPELPWNELVYENQTLVLYMGLVGLERICEQLIAHGQRPDMPVALISKGTTPEQKVVVGSLADIASKVTEHQIHAPTLTIIGEVVRLREQLQWN
Consensus [pKd Mean = 8.50]	-	2352 (s=0)	24 (s=0)	MDIFPISLKLQQQRCLIVGGGHIALRKATLLAKAGAIIDVVAPAIEDQLLQLITTTGGVSFIEAFAEKFLSTPYRLVIAATNDAEVNKTVFEQCEARNLLVNSIDDIPHCRFMVPAIIDRSPLIVSVASNGTSPVLSRQIRTQLETSIPHGMGKLAEFSGKWRNQVKEKISNPDERRIFWENLYASPLKEQVFNDNLDVADSMLEQALQEWEAPKGEVYLVGAGPGDPELITLKALRLMQQADVVIYDRLVSAPILELCRRDATKIYVGKERSNHSVPQEGINALLVDYAKKGKRVCRLKGGDPFIFGRGGEEIQELFQAGVPFQIVPGITAASGCSAYAGIPLTHRDYALSVRFLTGHLKEGSPELPWNELVYENQTLVLYMGLVGLERICEQLIAHGQRPDMPVALISKGTTPEQKVVVGSLADIASKVTEHQIHAPTLTIIGEVVRLREQLQWN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	247	C	3	1	1[C], 2[O],
TYR	247	O	2	1	1[O], 1[C],
ASP	248	CB	10	1	2[O], 8[C],
ASP	248	OD2	13	1	1[N], 10[C], 2[O],
ASP	248	OD1	13	1	1[N], 3[O], 9[C],
ASP	248	C	5	1	2[O], 3[C],
ASP	248	O	4	1	2[O], 2[C],
ASP	248	CA	5	1	3[C], 2[O],
ASP	248	CG	12	1	1[N], 9[C], 2[O],
ASP	248	N	4	1	2[C], 2[O],
ARG	249	CD	13	1	4[O], 9[C],
ARG	249	O	6	1	3[O], 3[C],
ARG	249	CA	8	1	3[O], 5[C],
ARG	249	CB	13	1	9[C], 4[O],
ARG	249	C	10	1	4[O], 6[C],
ARG	249	CZ	22	1	15[C], 5[O], 2[N],
ARG	249	N	9	1	6[C], 3[O],
ARG	249	CG	10	1	6[C], 4[O],
ARG	249	NE	18	1	2[N], 12[C], 4[O],
LEU	250	CA	12	1	8[C], 4[O],
LEU	250	CD1	23	1	4[O], 17[C], 2[N],
LEU	250	CG	23	1	17[C], 4[O], 2[N],
LEU	250	CB	17	1	1[N], 4[O], 12[C],
LEU	250	CD2	21	1	15[C], 4[O], 2[N],
LEU	250	N	13	1	4[O], 9[C],
LEU	250	C	4	1	1[C], 3[O],
LEU	250	O	4	1	1[C], 3[O],
VAL	251	CA	1	1	1[O],
VAL	251	CG2	1	1	1[O],
VAL	251	N	4	1	1[C], 3[O],
VAL	268	C	5	1	3[C], 2[O],
VAL	268	O	5	1	2[O], 3[C],
VAL	268	CA	1	1	1[C],
VAL	268	CG2	1	1	1[C],
VAL	268	CB	1	1	1[C],
VAL	268	CG1	4	1	2[C], 2[O],
GLY	269	O	3	1	2[C], 1[O],
GLY	269	C	3	1	1[O], 2[C],
GLY	269	N	4	1	2[C], 2[O],
GLY	269	CA	5	1	3[C], 2[O],
PRO	278	CG	1	1	1[O],
PRO	278	O	4	1	2[C], 2[O],
PRO	278	CA	5	1	2[C], 3[O],
PRO	278	N	3	1	2[O], 1[C],
PRO	278	C	5	1	3[O], 2[C],
PRO	278	CB	4	1	1[C], 3[O],
GLN	279	CA	5	1	2[C], 3[O],
GLN	279	OE1	17	1	11[C], 6[O],
GLN	279	CG	6	1	3[O], 3[C],
GLN	279	CD	8	1	5[C], 3[O],
GLN	279	C	2	1	1[C], 1[O],
GLN	279	O	1	1	1[O],
GLN	279	N	5	1	2[C], 3[O],
GLN	279	NE2	3	1	2[C], 1[O],
GLN	279	CB	6	1	3[C], 3[O],
GLU	280	N	1	1	1[O],
ILE	282	CD1	10	1	3[O], 7[C],
ILE	282	CG1	3	1	1[O], 2[C],
ILE	282	CB	1	1	1[O],
ARG	298	NE	1	1	1[O],
ARG	298	CZ	4	1	1[O], 3[C],
LEU	299	O	1	1	1[O],
LYS	300	CB	1	1	1[O],
LYS	300	CA	1	1	1[O],
LYS	300	CE	2	1	2[O],
LYS	300	C	1	1	1[O],
LYS	300	NZ	7	1	5[C], 2[O],
LYS	300	CG	1	1	1[O],
GLY	301	O	1	1	1[O],
GLY	301	N	3	1	1[C], 2[O],
GLY	301	CA	3	1	2[O], 1[C],
GLY	301	C	1	1	1[O],
PRO	304	O	2	1	1[C], 1[O],
PRO	304	C	1	1	1[O],
PHE	305	C	2	1	1[C], 1[O],
PHE	305	N	1	1	1[O],
PHE	305	CA	1	1	1[O],
PHE	305	O	1	1	1[O],
ILE	306	O	6	1	5[C], 1[O],
ILE	306	CA	3	1	1[O], 2[C],
ILE	306	C	6	1	2[O], 4[C],
ILE	306	N	3	1	1[O], 2[C],
PHE	307	CA	17	1	2[N], 12[C], 3[O],
PHE	307	N	10	1	7[C], 3[O],
PHE	307	O	27	1	20[C], 4[O], 3[N],
PHE	307	CD1	16	1	4[O], 11[C], 1[N],
PHE	307	CE1	13	1	9[C], 4[O],
PHE	307	CD2	8	1	6[C], 2[O],
PHE	307	CB	18	1	2[N], 3[O], 13[C],
PHE	307	CZ	9	1	2[O], 7[C],
PHE	307	CG	16	1	2[N], 3[O], 11[C],
PHE	307	CE2	6	1	2[O], 4[C],
PHE	307	C	20	1	2[N], 14[C], 4[O],
GLY	308	C	18	1	2[N], 12[C], 4[O],
GLY	308	N	17	1	2[N], 3[O], 12[C],
GLY	308	O	17	1	1[N], 4[O], 12[C],
GLY	308	CA	16	1	3[O], 11[C], 2[N],
ARG	309	O	5	1	3[C], 2[O],
ARG	309	N	20	1	2[N], 4[O], 14[C],
ARG	309	CD	30	1	7[O], 21[C], 2[N],
ARG	309	CB	21	1	5[O], 14[C], 2[N],
ARG	309	CG	29	1	2[N], 7[O], 20[C],
ARG	309	CA	15	1	2[N], 10[C], 3[O],
ARG	309	C	8	1	2[O], 6[C],
ARG	309	NE	24	1	5[O], 17[C], 2[N],
ARG	309	CZ	24	1	17[C], 6[O], 1[N],
GLY	310	C	1	1	1[O],
GLY	310	CA	2	1	1[C], 1[O],
GLY	310	N	5	1	3[C], 2[O],
GLY	311	CA	1	1	1[O],
GLY	311	N	2	1	1[C], 1[O],
GLU	312	OE1	16	1	3[O], 12[C], 1[N],
GLU	312	CG	3	1	2[O], 1[C],
GLU	312	CB	3	1	2[O], 1[C],
GLU	312	CA	1	1	1[O],
GLU	312	CD	7	1	3[O], 4[C],
GLU	312	N	1	1	1[O],
GLU	312	OE2	4	1	3[O], 1[C],
GLU	313	OE2	1	1	1[C],
LEU	356	C	1	1	1[O],
THR	357	OG1	27	1	4[N], 19[C], 4[O],
THR	357	O	4	1	2[C], 2[O],
THR	357	CG2	16	1	3[O], 11[C], 2[N],
THR	357	CA	11	1	1[N], 8[C], 2[O],
THR	357	C	7	1	1[N], 2[O], 4[C],
THR	357	N	6	1	2[O], 4[C],
THR	357	CB	18	1	2[N], 4[O], 12[C],
GLY	358	CA	4	1	1[C], 2[O], 1[N],
GLY	358	C	14	1	2[O], 11[C], 1[N],
GLY	358	O	12	1	9[C], 2[O], 1[N],
GLY	358	N	5	1	1[O], 3[C], 1[N],
HIS	359	C	23	1	18[C], 2[O], 3[N],
HIS	359	CB	35	1	7[O], 25[C], 3[N],
HIS	359	N	25	1	4[O], 19[C], 2[N],
HIS	359	O	27	1	3[N], 3[O], 21[C],
HIS	359	CD2	27	1	5[O], 19[C], 3[N],
HIS	359	CE1	27	1	3[N], 19[C], 5[O],
HIS	359	CG	32	1	3[N], 5[O], 24[C],
HIS	359	ND1	33	1	3[N], 24[C], 6[O],
HIS	359	CA	27	1	3[N], 4[O], 20[C],
HIS	359	NE2	24	1	2[N], 17[C], 5[O],
LEU	360	CG	7	1	5[C], 2[O],
LEU	360	N	19	1	2[N], 15[C], 2[O],
LEU	360	CB	13	1	2[O], 10[C], 1[N],
LEU	360	CD1	4	1	2[O], 2[C],
LEU	360	O	27	1	2[N], 6[O], 19[C],
LEU	360	CD2	7	1	2[O], 5[C],
LEU	360	C	25	1	18[C], 5[O], 2[N],
LEU	360	CA	20	1	16[C], 2[O], 2[N],
LYS	361	CA	23	1	2[N], 5[O], 16[C],
LYS	361	O	22	1	2[N], 15[C], 5[O],
LYS	361	CD	12	1	8[C], 4[O],
LYS	361	CB	19	1	2[N], 5[O], 12[C],
LYS	361	CG	17	1	1[N], 5[O], 11[C],
LYS	361	CE	6	1	4[C], 2[O],
LYS	361	N	24	1	2[N], 17[C], 5[O],
LYS	361	C	22	1	2[N], 15[C], 5[O],
LEU	367	CD2	1	1	1[O],
LEU	381	C	1	1	1[O],
LEU	381	O	1	1	1[O],
TYR	382	O	16	1	12[C], 2[O], 2[N],
TYR	382	N	1	1	1[O],
TYR	382	CA	6	1	1[O], 5[C],
TYR	382	CD2	1	1	1[C],
TYR	382	C	16	1	2[N], 2[O], 12[C],
TYR	382	CB	8	1	8[C],
MET	383	N	20	1	3[N], 14[C], 3[O],
MET	383	C	21	1	16[C], 3[O], 2[N],
MET	383	CA	31	1	4[O], 23[C], 4[N],
MET	383	O	23	1	3[O], 18[C], 2[N],
MET	383	CB	40	1	4[N], 5[O], 31[C],
MET	383	CG	42	1	4[N], 5[O], 33[C],
MET	383	CE	39	1	4[O], 31[C], 4[N],
MET	383	SD	56	1	4[N], 39[C], 13[O],
GLY	384	CA	8	1	6[C], 2[O],
GLY	384	O	5	1	2[O], 3[C],
GLY	384	C	7	1	5[C], 2[O],
GLY	384	N	14	1	2[O], 10[C], 2[N],
LEU	385	N	8	1	6[C], 2[O],
LEU	385	O	4	1	2[C], 2[O],
LEU	385	CB	7	1	4[C], 3[O],
LEU	385	CA	6	1	2[O], 4[C],
LEU	385	CD1	4	1	2[O], 2[C],
LEU	385	CD2	6	1	3[O], 3[C],
LEU	385	C	5	1	3[C], 2[O],
LEU	385	CG	5	1	3[C], 2[O],
VAL	386	CG1	14	1	1[N], 11[C], 2[O],
VAL	386	CB	11	1	9[C], 2[O],
VAL	386	N	8	1	2[O], 6[C],
VAL	386	C	4	1	2[C], 2[O],
VAL	386	CA	6	1	4[C], 2[O],
VAL	386	O	3	1	2[O], 1[C],
VAL	386	CG2	7	1	5[C], 2[O],
GLY	387	CA	3	1	1[C], 2[O],
GLY	387	C	2	1	1[C], 1[O],
GLY	387	N	5	1	2[O], 3[C],
LEU	388	N	3	1	1[C], 2[O],
LEU	388	CB	1	1	1[O],
LEU	388	CA	1	1	1[O],
HIS	437	O	7	1	4[O], 3[C],
HIS	437	CA	3	1	2[O], 1[C],
HIS	437	C	8	1	4[C], 4[O],
ALA	438	CA	13	1	9[C], 4[O],
ALA	438	N	11	1	4[O], 7[C],
ALA	438	CB	16	1	1[N], 4[O], 11[C],
ALA	438	C	11	1	7[C], 4[O],
ALA	438	O	9	1	6[C], 3[O],
PRO	439	CD	6	1	4[C], 2[O],
PRO	439	N	10	1	3[O], 7[C],
PRO	439	CA	12	1	8[C], 4[O],
PRO	439	C	10	1	7[C], 3[O],
PRO	439	CB	12	1	9[C], 3[O],
PRO	439	O	5	1	2[C], 3[O],
PRO	439	CG	5	1	2[O], 3[C],
THR	440	CG2	2	1	1[C], 1[O],
THR	440	N	11	1	4[O], 7[C],
THR	440	OG1	2	1	1[C], 1[O],
THR	440	CA	5	1	4[C], 1[O],
THR	440	CB	5	1	2[O], 3[C],
THR	440	C	4	1	1[O], 3[C],
THR	440	O	9	1	2[O], 7[C],
LEU	441	N	1	1	1[O],
LEU	441	CA	1	1	1[O],
THR	442	OG1	1	1	1[O],
Total = 224


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