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: 3RA_A_3(3RAW) / Model_8(3RAW/A) = [4.8]	Download	905.39	16.78	LCVHFSRFMMMKSYRPPASFQQGRYIPNKVLGTGTYGQVIRCYDTVMGKDVAVKVAQSDAAYRRSALNEISALLCLKENEDSVNILDSFEDAGHVCIVSELLDRNLFEVLRNRGFGPLSLREVRQVALRVLSALASLHNSGYIHCDIKPENIMLRRSTPVSSDSSSPMLGPFTSENASSRSSNKSGEQNNFPNALAPGQEALKLDTNANVHNQLWRNTSSIDSLVGSTHSAAFQDGDLNMGFSPRTGNRLGGYSKQQHGQRGSGDATASISGAGMRHSGSLDGLFGMPAAAVGASGTGNNTRNDLRVNRNTLGNKDSESQERTQFNPDANPYCRTCLIDFGAVRRFNENTYYDVQSLWYRAPEVVCGLPYTTAIDSWSVGCVLFELFTGKPLFPGESLQHQLSLIVQHVGHPSQAALTLGCLATQFQLPMVYMSHDARREHVRQWILSSREAGLQRWRKHQMQKLQEAHIAGNQPLWSHPTADVPSTKSEEDALLTATPYGESDVDGASEELELLVDLVCDLLNPDESQRLSCTQALRHPFLNNASKCRSAAPCPCTATPAACFPAVSAAPAPMPCIMATTTTVQPVMMTASPLSVPMGCSPASPFVMHPVHSAPAATVPFTVAPLESMVGVEMEVSTLGVSSQHQPPQAFSTYPAVAASTVYTTNSTGQVMQCTVPVFTQVTHQVAPNVGHAFLPLGMTAQNPAGGTYCSPTTTASQQQYPPSGMSISPTFSPRGALVHAHVPLGFTPTTASNPAAVAAPAASVQPLGASSYVLASAGTVPCMHDYHSEMASAGMSPYVLCHFQPPHACATVMSP
Consensus [pKd Mean = 4.80]	-	905 (s=0)	16 (s=0)	LCVHFSRFMMMKSYRPPASFQQGRYIPNKVLGTGTYGQVIRCYDTVMGKDVAVKVAQSDAAYRRSALNEISALLCLKENEDSVNILDSFEDAGHVCIVSELLDRNLFEVLRNRGFGPLSLREVRQVALRVLSALASLHNSGYIHCDIKPENIMLRRSTPVSSDSSSPMLGPFTSENASSRSSNKSGEQNNFPNALAPGQEALKLDTNANVHNQLWRNTSSIDSLVGSTHSAAFQDGDLNMGFSPRTGNRLGGYSKQQHGQRGSGDATASISGAGMRHSGSLDGLFGMPAAAVGASGTGNNTRNDLRVNRNTLGNKDSESQERTQFNPDANPYCRTCLIDFGAVRRFNENTYYDVQSLWYRAPEVVCGLPYTTAIDSWSVGCVLFELFTGKPLFPGESLQHQLSLIVQHVGHPSQAALTLGCLATQFQLPMVYMSHDARREHVRQWILSSREAGLQRWRKHQMQKLQEAHIAGNQPLWSHPTADVPSTKSEEDALLTATPYGESDVDGASEELELLVDLVCDLLNPDESQRLSCTQALRHPFLNNASKCRSAAPCPCTATPAACFPAVSAAPAPMPCIMATTTTVQPVMMTASPLSVPMGCSPASPFVMHPVHSAPAATVPFTVAPLESMVGVEMEVSTLGVSSQHQPPQAFSTYPAVAASTVYTTNSTGQVMQCTVPVFTQVTHQVAPNVGHAFLPLGMTAQNPAGGTYCSPTTTASQQQYPPSGMSISPTFSPRGALVHAHVPLGFTPTTASNPAAVAAPAASVQPLGASSYVLASAGTVPCMHDYHSEMASAGMSPYVLCHFQPPHACATVMSP

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	30	C	2	1	1[O], 1[C],
LEU	31	CA	11	1	2[O], 9[C],
LEU	31	N	6	1	1[O], 5[C],
LEU	31	C	14	1	2[O], 2[N], 10[C],
LEU	31	CB	15	1	2[O], 1[N], 12[C],
LEU	31	CG	12	1	2[O], 10[C],
LEU	31	O	14	1	2[O], 2[N], 10[C],
LEU	31	CD2	8	1	2[O], 6[C],
LEU	31	CD1	12	1	2[O], 10[C],
GLY	32	N	12	1	1[O], 2[N], 9[C],
GLY	32	CA	9	1	1[O], 2[N], 6[C],
GLY	32	O	10	1	1[O], 2[N], 7[C],
GLY	32	C	8	1	2[N], 6[C],
THR	33	CA	7	1	1[N], 6[C],
THR	33	O	7	1	1[N], 6[C],
THR	33	N	8	1	2[N], 6[C],
THR	33	OG1	5	1	5[C],
THR	33	C	7	1	1[N], 6[C],
THR	33	CG2	5	1	5[C],
THR	33	CB	6	1	6[C],
GLY	34	O	2	1	2[C],
GLY	34	C	7	1	1[N], 6[C],
GLY	34	N	9	1	3[N], 6[C],
GLY	34	CA	8	1	2[N], 6[C],
THR	35	N	4	1	1[N], 3[C],
TYR	36	CZ	2	1	2[N],
TYR	36	CG	6	1	1[O], 2[N], 3[C],
TYR	36	CB	6	1	1[O], 2[N], 3[C],
TYR	36	CD1	7	1	1[O], 3[N], 3[C],
TYR	36	N	1	1	1[N],
TYR	36	CA	1	1	1[N],
TYR	36	CE1	6	1	1[O], 2[N], 3[C],
TYR	36	CE2	1	1	1[N],
TYR	36	CD2	1	1	1[N],
GLY	37	C	4	1	1[N], 3[C],
GLY	37	O	7	1	1[N], 6[C],
GLN	38	O	8	1	3[N], 5[C],
GLN	38	C	9	1	2[N], 7[C],
GLN	38	N	3	1	3[C],
GLN	38	CA	5	1	1[N], 4[C],
VAL	39	O	9	1	1[O], 1[N], 7[C],
VAL	39	CG2	22	1	3[O], 3[N], 16[C],
VAL	39	CA	20	1	2[O], 3[N], 15[C],
VAL	39	N	16	1	1[O], 3[N], 12[C],
VAL	39	C	12	1	2[O], 1[N], 9[C],
VAL	39	CG1	22	1	3[O], 3[N], 16[C],
VAL	39	CB	22	1	3[O], 3[N], 16[C],
ILE	40	C	5	1	2[O], 3[C],
ILE	40	O	7	1	2[O], 5[C],
ILE	40	N	9	1	2[O], 7[C],
ILE	40	CA	2	1	1[O], 1[C],
ARG	41	CA	3	1	2[O], 1[C],
ARG	41	CD	2	1	1[O], 1[C],
ARG	41	CB	3	1	2[O], 1[C],
ARG	41	N	4	1	2[O], 2[C],
ARG	41	CG	2	1	1[O], 1[C],
VAL	51	CA	3	1	1[O], 2[C],
VAL	51	C	7	1	2[O], 5[C],
VAL	51	N	1	1	1[O],
VAL	51	O	6	1	2[O], 4[C],
ALA	52	N	10	1	2[O], 8[C],
ALA	52	C	11	1	2[O], 9[C],
ALA	52	CA	11	1	2[O], 9[C],
ALA	52	O	11	1	2[O], 9[C],
ALA	52	CB	13	1	2[O], 10[C], 1[N],
VAL	53	N	10	1	2[O], 8[C],
VAL	53	C	10	1	1[O], 8[C], 1[N],
VAL	53	CA	8	1	1[O], 7[C],
VAL	53	O	6	1	6[C],
LYS	54	CG	15	1	1[O], 3[N], 11[C],
LYS	54	CB	15	1	1[O], 3[N], 11[C],
LYS	54	CE	14	1	1[O], 3[N], 10[C],
LYS	54	CD	13	1	1[O], 3[N], 9[C],
LYS	54	NZ	13	1	1[O], 3[N], 9[C],
LYS	54	N	12	1	1[O], 9[C], 2[N],
LYS	54	CA	13	1	1[O], 3[N], 9[C],
LYS	54	C	3	1	3[C],
GLU	69	CG	3	1	1[O], 1[N], 1[C],
GLU	69	OE1	6	1	1[O], 3[C], 2[N],
GLU	69	CD	6	1	1[O], 3[C], 2[N],
GLU	69	OE2	9	1	1[O], 5[C], 3[N],
GLU	69	CB	1	1	1[O],
LEU	73	CD1	3	1	1[O], 2[C],
LEU	73	CG	1	1	1[O],
LEU	73	CD2	1	1	1[O],
ILE	97	C	2	1	2[C],
ILE	97	CB	3	1	1[O], 2[C],
ILE	97	CD1	2	1	1[O], 1[C],
ILE	97	CG1	1	1	1[O],
ILE	97	CG2	3	1	1[O], 2[C],
ILE	97	O	8	1	1[O], 7[C],
VAL	98	CA	2	1	2[C],
VAL	98	C	4	1	4[C],
VAL	98	O	2	1	2[C],
SER	99	OG	15	1	3[O], 10[C], 2[N],
SER	99	CA	9	1	1[O], 8[C],
SER	99	C	10	1	2[O], 8[C],
SER	99	O	10	1	2[O], 8[C],
SER	99	CB	14	1	3[O], 10[C], 1[N],
SER	99	N	8	1	1[O], 7[C],
GLU	100	C	9	1	2[O], 7[C],
GLU	100	N	8	1	1[O], 7[C],
GLU	100	CA	7	1	1[O], 6[C],
GLU	100	CB	4	1	1[O], 3[C],
GLU	100	CG	3	1	1[O], 2[C],
GLU	100	O	10	1	2[O], 8[C],
LEU	101	CB	7	1	2[O], 5[C],
LEU	101	C	9	1	2[O], 7[C],
LEU	101	CA	9	1	2[O], 7[C],
LEU	101	N	9	1	2[O], 7[C],
LEU	101	CD1	9	1	2[O], 7[C],
LEU	101	CD2	6	1	2[O], 4[C],
LEU	101	O	7	1	2[O], 5[C],
LEU	101	CG	8	1	2[O], 6[C],
LEU	102	CG	10	1	2[O], 8[C],
LEU	102	N	10	1	2[O], 8[C],
LEU	102	CB	10	1	2[O], 8[C],
LEU	102	CD1	11	1	2[O], 9[C],
LEU	102	O	9	1	2[O], 7[C],
LEU	102	CA	9	1	2[O], 7[C],
LEU	102	CD2	9	1	2[O], 7[C],
LEU	102	C	9	1	2[O], 7[C],
ASP	103	CG	2	1	1[O], 1[C],
ASP	103	O	10	1	2[O], 8[C],
ASP	103	CB	3	1	2[O], 1[C],
ASP	103	C	7	1	2[O], 5[C],
ASP	103	OD1	2	1	1[O], 1[C],
ASP	103	N	8	1	2[O], 6[C],
ASP	103	CA	6	1	2[O], 4[C],
ARG	104	O	5	1	2[O], 3[C],
ARG	104	CG	1	1	1[C],
ARG	104	C	6	1	2[O], 4[C],
ARG	104	N	5	1	2[O], 3[C],
ARG	104	CB	2	1	1[O], 1[C],
ARG	104	CA	5	1	2[O], 3[C],
ASN	105	CG	12	1	1[O], 2[N], 9[C],
ASN	105	CA	10	1	1[O], 9[C],
ASN	105	OD1	7	1	1[N], 6[C],
ASN	105	N	12	1	2[O], 10[C],
ASN	105	CB	15	1	1[O], 2[N], 12[C],
ASN	105	ND2	14	1	1[O], 3[N], 10[C],
PHE	107	CD2	3	1	3[C],
PHE	107	CE2	1	1	1[C],
PHE	107	CB	1	1	1[C],
PHE	107	CG	1	1	1[C],
GLU	108	OE1	2	1	2[C],
GLU	108	N	2	1	2[C],
GLU	108	CD	4	1	4[C],
GLU	108	CG	6	1	6[C],
GLU	108	CB	3	1	3[C],
GLU	108	OE2	4	1	4[C],
HIS	144	NE2	1	1	1[O],
ASP	146	OD2	1	1	1[N],
LYS	148	NZ	4	1	1[N], 3[C],
LYS	148	CD	1	1	1[C],
LYS	148	CE	5	1	2[N], 3[C],
LYS	148	CG	1	1	1[C],
PRO	149	C	2	1	2[C],
PRO	149	O	2	1	2[C],
GLU	150	N	5	1	1[N], 4[C],
GLU	150	CG	7	1	1[N], 6[C],
GLU	150	CD	7	1	1[N], 6[C],
GLU	150	CB	9	1	3[N], 6[C],
GLU	150	CA	9	1	3[N], 6[C],
GLU	150	OE1	7	1	1[N], 6[C],
GLU	150	O	17	1	2[O], 3[N], 12[C],
GLU	150	OE2	5	1	5[C],
GLU	150	C	11	1	3[N], 8[C],
ASN	151	N	12	1	1[O], 3[N], 8[C],
ASN	151	CA	15	1	1[O], 3[N], 11[C],
ASN	151	CG	11	1	1[O], 3[N], 7[C],
ASN	151	OD1	15	1	1[O], 3[N], 11[C],
ASN	151	O	10	1	1[O], 3[N], 6[C],
ASN	151	CB	11	1	1[O], 3[N], 7[C],
ASN	151	C	11	1	1[O], 3[N], 7[C],
ASN	151	ND2	9	1	1[O], 3[N], 5[C],
ILE	152	N	7	1	3[N], 4[C],
MET	153	CA	9	1	2[O], 7[C],
MET	153	C	5	1	2[O], 3[C],
MET	153	CG	21	1	3[O], 3[N], 15[C],
MET	153	CE	18	1	3[O], 3[N], 12[C],
MET	153	SD	21	1	3[O], 3[N], 15[C],
MET	153	N	8	1	1[O], 7[C],
MET	153	CB	12	1	2[O], 9[C], 1[N],
LEU	154	O	6	1	2[O], 4[C],
LEU	154	C	2	1	1[O], 1[C],
LEU	154	N	2	1	1[O], 1[C],
Total = 187


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