Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: BMG_B_8(2ZC3) / Model_8(2ZC3/B) = [4.3]	Download	1276.64	21.68	MSLKNKIRRFMEKKNLNPMNNRKKVGIILFATSIGLFFLFAVRFSYIVIGGHVAGTSLAEKTKQLYQGSEVVKAKRGTIYDRNGVALAEDASSYSIKAILSKTYTSGDKKLYVEEKNFDKIAEILHKNLSIDKKDALNILEDGAKKELYQVEFGSYGKNISQETKQNIEADMKKEGVAGLYFVDHQARMYPNGVFSSHFIGYAVPDKDENGLVGKLGLESAYNDILSGKDGKIIYQKDNFQNPLPGTVAEEEKAVDGQDIYTTLDSRLQSYLETLMDQVNEEYQPEELTAVLMKAKTGEILAMGQRPTFNPETMEGLTGKDAIWRNFLVQDSYEPGSTMKVFTTAAAIEEGEFNENETFQSGKIQVEDATINDHDFGEKGVLTMRQALSWSSNVGMVILEQRLGGRWYNYLQKLGFGQSTHSGLDDEVNGALPTSNIVDRAMSAYGQAVGVTNFQMMKAFTSIANNGTMIQPRYISKVVDPQTGEERTTQTEVLGQPFSKETTEKVREYMRDVVESENYGSAYGVYSVPGYNVSAKTGTAQIASDTGGYQTGDTAYLYSIVEMVPSEDPDYVLYLTMKHPKTYDRMALAKIANPLMKRAMDFKETEEDSDTETKTEKVSVADYRNLEADVAAADAQKSGLQPVVIGNGKKVQKQSTANGDQLISGEKLILYTGGDKLMPDVTGWSKADIMKLGKILGIEVSFDGDGYCVKQELAPYEKITEDKLSFTLEE
Complex: CDS_E_9(2Z2M) / Model_24(2Z2M/E) = [4.0]	Download	1660.22	20.93	MSLKNKIRRFMEKKNLNPMNNRKKVGIILFATSIGLFFLFAVRFSYIVIGGHVAGTSLAEKTKQLYQGSEVVKAKRGTIYDRNGVALAEDASSYSIKAILSKTYTSGDKKLYVEEKNFDKIAEILHKNLSIDKKDALNILEDGAKKELYQVEFGSYGKNISQETKQNIEADMKKEGVAGLYFVDHQARMYPNGVFSSHFIGYAVPDKDENGLVGKLGLESAYNDILSGKDGKIIYQKDNFQNPLPGTVAEEEKAVDGQDIYTTLDSRLQSYLETLMDQVNEEYQPEELTAVLMKAKTGEILAMGQRPTFNPETMEGLTGKDAIWRNFLVQDSYEPGSTMKVFTTAAAIEEGEFNENETFQSGKIQVEDATINDHDFGEKGVLTMRQALSWSSNVGMVILEQRLGGRWYNYLQKLGFGQSTHSGLDDEVNGALPTSNIVDRAMSAYGQAVGVTNFQMMKAFTSIANNGTMIQPRYISKVVDPQTGEERTTQTEVLGQPFSKETTEKVREYMRDVVESENYGSAYGVYSVPGYNVSAKTGTAQIASDTGGYQTGDTAYLYSIVEMVPSEDPDYVLYLTMKHPKTYDRMALAKIANPLMKRAMDFKETEEDSDTETKTEKVSVADYRNLEADVAAADAQKSGLQPVVIGNGKKVQKQSTANGDQLISGEKLILYTGGDKLMPDVTGWSKADIMKLGKILGIEVSFDGDGYCVKQELAPYEKITEDKLSFTLEE
Complex: TEB_E_9(2ZC4) / Model_22(2ZC4/E) = [3.8]	Download	1212.84	29.08	MSLKNKIRRFMEKKNLNPMNNRKKVGIILFATSIGLFFLFAVRFSYIVIGGHVAGTSLAEKTKQLYQGSEVVKAKRGTIYDRNGVALAEDASSYSIKAILSKTYTSGDKKLYVEEKNFDKIAEILHKNLSIDKKDALNILEDGAKKELYQVEFGSYGKNISQETKQNIEADMKKEGVAGLYFVDHQARMYPNGVFSSHFIGYAVPDKDENGLVGKLGLESAYNDILSGKDGKIIYQKDNFQNPLPGTVAEEEKAVDGQDIYTTLDSRLQSYLETLMDQVNEEYQPEELTAVLMKAKTGEILAMGQRPTFNPETMEGLTGKDAIWRNFLVQDSYEPGSTMKVFTTAAAIEEGEFNENETFQSGKIQVEDATINDHDFGEKGVLTMRQALSWSSNVGMVILEQRLGGRWYNYLQKLGFGQSTHSGLDDEVNGALPTSNIVDRAMSAYGQAVGVTNFQMMKAFTSIANNGTMIQPRYISKVVDPQTGEERTTQTEVLGQPFSKETTEKVREYMRDVVESENYGSAYGVYSVPGYNVSAKTGTAQIASDTGGYQTGDTAYLYSIVEMVPSEDPDYVLYLTMKHPKTYDRMALAKIANPLMKRAMDFKETEEDSDTETKTEKVSVADYRNLEADVAAADAQKSGLQPVVIGNGKKVQKQSTANGDQLISGEKLILYTGGDKLMPDVTGWSKADIMKLGKILGIEVSFDGDGYCVKQELAPYEKITEDKLSFTLEE
Consensus [pKd Mean = 4.03]	-	1383 (s=197)	23 (s=3)	MSLKNKIRRFMEKKNLNPMNNRKKVGIILFATSIGLFFLFAVRFSYIVIGGHVAGTSLAEKTKQLYQGSEVVKAKRGTIYDRNGVALAEDASSYSIKAILSKTYTSGDKKLYVEEKNFDKIAEILHKNLSIDKKDALNILEDGAKKELYQVEFGSYGKNISQETKQNIEADMKKEGVAGLYFVDHQARMYPNGVFSSHFIGYAVPDKDENGLVGKLGLESAYNDILSGKDGKIIYQKDNFQNPLPGTVAEEEKAVDGQDIYTTLDSRLQSYLETLMDQVNEEYQPEELTAVLMKAKTGEILAMGQRPTFNPETMEGLTGKDAIWRNFLVQDSYEPGSTMKVFTTAAAIEEGEFNENETFQSGKIQVEDATINDHDFGEKGVLTMRQALSWSSNVGMVILEQRLGGRWYNYLQKLGFGQSTHSGLDDEVNGALPTSNIVDRAMSAYGQAVGVTNFQMMKAFTSIANNGTMIQPRYISKVVDPQTGEERTTQTEVLGQPFSKETTEKVREYMRDVVESENYGSAYGVYSVPGYNVSAKTGTAQIASDTGGYQTGDTAYLYSIVEMVPSEDPDYVLYLTMKHPKTYDRMALAKIANPLMKRAMDFKETEEDSDTETKTEKVSVADYRNLEADVAAADAQKSGLQPVVIGNGKKVQKQSTANGDQLISGEKLILYTGGDKLMPDVTGWSKADIMKLGKILGIEVSFDGDGYCVKQELAPYEKITEDKLSFTLEE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	334	CD	7	3	2[N], 4[C], 1[S],
GLU	334	OE2	6	3	2[N], 3[C], 1[S],
GLU	334	OE1	9	3	5[C], 1[S], 3[N],
GLU	334	CG	6	3	2[N], 1[S], 3[C],
PRO	335	CD	4	3	1[N], 1[S], 2[C],
PRO	335	CG	2	3	1[C], 1[S],
SER	337	OG	64	3	6[N], 13[O], 40[C], 5[S],
THR	338	CG2	8	3	5[O], 3[C],
THR	338	OG1	6	3	3[C], 3[O],
LYS	340	CD	37	3	4[N], 23[C], 9[O], 1[S],
LYS	340	CE	43	3	29[C], 9[O], 1[S], 4[N],
LYS	340	CG	23	3	13[C], 6[O], 4[N],
LYS	340	NZ	50	3	31[C], 12[O], 3[S], 4[N],
ILE	371	CG2	2	3	2[O],
ASP	373	OD1	12	3	7[C], 3[O], 2[S],
ASP	373	OD2	3	3	2[S], 1[C],
ASP	373	CG	5	3	2[C], 1[O], 2[S],
HIS	374	CD2	60	3	5[S], 6[O], 38[C], 11[N],
HIS	374	NE2	60	3	11[N], 6[S], 37[C], 6[O],
HIS	374	CE1	66	3	6[S], 8[O], 41[C], 11[N],
HIS	374	ND1	72	3	10[O], 45[C], 5[S], 12[N],
HIS	374	CG	70	3	12[N], 5[S], 9[O], 44[C],
ASP	375	OD2	16	3	2[S], 11[C], 3[N],
ASP	375	CG	10	3	2[N], 7[C], 1[S],
ASP	375	OD1	6	3	1[N], 4[C], 1[S],
GLU	378	CG	4	3	3[C], 1[N],
GLU	378	OE2	7	3	4[C], 3[N],
GLU	378	OE1	12	3	8[C], 1[S], 3[N],
GLU	378	CD	9	3	5[C], 1[S], 3[N],
TRP	390	CZ3	8	3	2[S], 4[C], 2[N],
TRP	390	CD1	1	3	1[C],
TRP	390	CG	3	3	1[N], 1[C], 1[S],
TRP	390	CE2	1	3	1[C],
TRP	390	CE3	13	3	4[N], 2[S], 7[C],
TRP	390	CD2	3	3	1[C], 1[S], 1[N],
SER	391	OG	59	3	37[C], 12[O], 4[S], 6[N],
ASN	393	ND2	49	3	6[N], 3[S], 32[C], 8[O],
ASN	393	CG	46	3	29[C], 8[O], 3[S], 6[N],
ASN	393	OD1	50	3	4[S], 9[O], 31[C], 6[N],
MET	442	CE	3	3	1[O], 2[C],
MET	442	SD	2	3	1[O], 1[C],
TYR	445	CE2	18	3	1[N], 1[S], 13[C], 3[O],
TYR	445	CD2	27	3	6[O], 16[C], 1[S], 4[N],
TYR	445	CE1	8	3	5[C], 3[O],
TYR	445	CG	26	3	6[O], 15[C], 1[S], 4[N],
TYR	445	CD1	17	3	1[N], 3[O], 13[C],
TYR	445	CZ	6	3	2[O], 4[C],
GLN	447	CG	23	3	3[N], 5[O], 14[C], 1[S],
GLN	447	NE2	23	3	4[N], 1[S], 12[C], 6[O],
GLN	447	OE1	28	3	18[C], 5[O], 1[S], 4[N],
GLN	447	CD	23	3	4[N], 1[S], 5[O], 13[C],
VAL	449	CG1	1	3	1[S],
VAL	513	CG1	7	3	5[O], 2[C],
VAL	513	CG2	2	3	2[O],
SER	521	OG	45	3	26[C], 6[O], 4[S], 9[N],
VAL	525	CG2	1	3	1[C],
LYS	536	CG	9	3	1[N], 5[O], 3[C],
LYS	536	NZ	42	3	9[O], 25[C], 4[S], 4[N],
LYS	536	CE	28	3	16[C], 9[O], 3[N],
LYS	536	CD	23	3	3[N], 9[O], 11[C],
THR	537	CG2	30	3	16[C], 6[O], 3[S], 5[N],
THR	537	OG1	58	3	8[N], 36[C], 9[O], 5[S],
THR	539	OG1	74	3	11[N], 46[C], 12[O], 5[S],
THR	539	CG2	67	3	9[N], 4[S], 13[O], 41[C],
GLN	541	CG	24	3	1[S], 4[O], 15[C], 4[N],
GLN	541	OE1	25	3	4[N], 15[C], 4[O], 2[S],
GLN	541	NE2	15	3	3[N], 4[O], 8[C],
GLN	541	CD	23	3	4[O], 14[C], 1[S], 4[N],
ILE	542	CD1	1	3	1[N],
ILE	542	CG2	1	3	1[N],
ILE	542	CG1	1	3	1[N],
TYR	549	CZ	8	3	3[N], 4[C], 1[S],
TYR	549	CG	8	3	3[N], 4[C], 1[S],
TYR	549	CE1	8	3	3[N], 1[S], 4[C],
TYR	549	CD1	8	3	1[S], 4[C], 3[N],
TYR	549	CE2	9	3	1[S], 4[C], 1[O], 3[N],
TYR	549	CD2	9	3	3[N], 1[O], 4[C], 1[S],
TYR	556	CE1	27	3	2[S], 4[O], 19[C], 2[N],
TYR	556	CZ	8	3	1[N], 1[O], 4[C], 2[S],
TYR	556	CG	7	3	1[O], 3[C], 2[S], 1[N],
TYR	556	CE2	6	3	2[S], 3[C], 1[O],
TYR	556	CD2	6	3	1[O], 3[C], 2[S],
TYR	556	CD1	33	3	22[C], 5[O], 2[S], 4[N],
LEU	557	CD2	1	3	1[N],
LEU	557	CG	1	3	1[N],
TYR	558	CE2	31	3	2[S], 23[C], 3[O], 3[N],
TYR	558	CE1	1	3	1[S],
TYR	558	CG	6	3	2[S], 3[O], 1[C],
TYR	558	CD2	25	3	2[S], 17[C], 6[O],
TYR	558	CZ	11	3	6[C], 3[O], 2[S],
SER	559	OG	12	3	7[O], 5[C],
TYR	583	CZ	1	3	1[O],
TYR	583	CD2	2	3	2[O],
TYR	583	CE2	3	3	3[O],
ASP	584	CG	2	3	2[C],
ASP	584	OD2	1	3	1[C],
ASP	584	OD1	5	3	1[S], 3[C], 1[N],
ARG	585	CZ	29	3	6[N], 16[C], 4[O], 3[S],
ARG	585	NE	27	3	5[N], 2[S], 4[O], 16[C],
ARG	585	CG	20	3	5[N], 4[O], 10[C], 1[S],
ARG	585	CD	24	3	5[N], 2[S], 12[C], 5[O],
Total = 101


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