Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: BDR_A_3(5TSQ) / Model_10(5TSQ/A) = [4.1]	Download	244.52	4.76	MRKVIIDCDPGIDDTLALSLAVKSPDIEVVAITVVCGNVPADIGTQNVLKCLERCDRLDIPVYQGMEKPLKQPFISAQDTHGMDGLGETNFPMILRKQAEPLHAVDFLADYFKEKTNTSVIALGPLTNIASALKVNPNIGKHMERFVSMGGTYKSHGNCSPVAEYNYWCDPEAASYVFENLKQTIEMVGLDVTREIVLTPTILEYCCQMNPEEGEYLKAITRFYFDFHWKQERILGCVINDPLAVAYFIEEAICEGFKSFTAVETQGISRGQTLVDRYEFWQKPANSKIMTKVDTRLFFRKFLTVLLNAQEETIMKDLERLKMG
Complex: NOS_C_11(3B9X) / Model_44(3B9X/C) = [3.8]	Download	864.40	15.62	MRKVIIDCDPGIDDTLALSLAVKSPDIEVVAITVVCGNVPADIGTQNVLKCLERCDRLDIPVYQGMEKPLKQPFISAQDTHGMDGLGETNFPMILRKQAEPLHAVDFLADYFKEKTNTSVIALGPLTNIASALKVNPNIGKHMERFVSMGGTYKSHGNCSPVAEYNYWCDPEAASYVFENLKQTIEMVGLDVTREIVLTPTILEYCCQMNPEEGEYLKAITRFYFDFHWKQERILGCVINDPLAVAYFIEEAICEGFKSFTAVETQGISRGQTLVDRYEFWQKPANSKIMTKVDTRLFFRKFLTVLLNAQEETIMKDLERLKMG
Complex: DNB_C_10(3MKN) / Model_36(3MKN/C) = [3.3]	Download	744.71	17.33	MRKVIIDCDPGIDDTLALSLAVKSPDIEVVAITVVCGNVPADIGTQNVLKCLERCDRLDIPVYQGMEKPLKQPFISAQDTHGMDGLGETNFPMILRKQAEPLHAVDFLADYFKEKTNTSVIALGPLTNIASALKVNPNIGKHMERFVSMGGTYKSHGNCSPVAEYNYWCDPEAASYVFENLKQTIEMVGLDVTREIVLTPTILEYCCQMNPEEGEYLKAITRFYFDFHWKQERILGCVINDPLAVAYFIEEAICEGFKSFTAVETQGISRGQTLVDRYEFWQKPANSKIMTKVDTRLFFRKFLTVLLNAQEETIMKDLERLKMG
Consensus [pKd Mean = 3.73]	-	617 (s=268)	12 (s=5)	MRKVIIDCDPGIDDTLALSLAVKSPDIEVVAITVVCGNVPADIGTQNVLKCLERCDRLDIPVYQGMEKPLKQPFISAQDTHGMDGLGETNFPMILRKQAEPLHAVDFLADYFKEKTNTSVIALGPLTNIASALKVNPNIGKHMERFVSMGGTYKSHGNCSPVAEYNYWCDPEAASYVFENLKQTIEMVGLDVTREIVLTPTILEYCCQMNPEEGEYLKAITRFYFDFHWKQERILGCVINDPLAVAYFIEEAICEGFKSFTAVETQGISRGQTLVDRYEFWQKPANSKIMTKVDTRLFFRKFLTVLLNAQEETIMKDLERLKMG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	9	OD1	28	3	9[O], 2[N], 17[C],
ASP	9	CG	26	3	14[C], 3[N], 9[O],
ASP	9	OD2	33	3	3[N], 9[O], 21[C],
PRO	10	CD	1	3	1[O],
ILE	12	CG2	4	3	2[O], 1[N], 1[C],
ILE	12	CD1	9	3	3[O], 2[N], 4[C],
ILE	12	CG1	7	3	2[C], 2[N], 3[O],
ASP	13	OD1	44	3	12[O], 6[N], 26[C],
ASP	13	CG	40	3	12[O], 5[N], 23[C],
ASP	13	OD2	41	3	24[C], 5[N], 12[O],
ASP	14	OD2	31	3	9[O], 3[N], 19[C],
ASP	14	CG	24	3	2[N], 9[O], 13[C],
ASP	14	OD1	23	3	1[N], 9[O], 13[C],
ASN	38	ND2	44	3	26[C], 13[O], 5[N],
ASN	38	OD1	45	3	12[O], 7[N], 26[C],
ASN	38	CG	45	3	26[C], 7[N], 12[O],
ASN	47	OD1	1	3	1[O],
THR	80	CG2	8	3	3[O], 5[C],
THR	80	OG1	4	3	2[O], 2[C],
HIS	81	CG	6	3	3[C], 3[O],
HIS	81	NE2	10	3	5[C], 5[O],
HIS	81	ND1	8	3	4[C], 4[O],
HIS	81	CD2	9	3	4[O], 5[C],
HIS	81	CE1	9	3	4[O], 5[C],
LEU	123	CG	10	3	6[O], 4[C],
LEU	123	CD1	9	3	3[C], 6[O],
LEU	123	CD2	12	3	7[C], 5[O],
PRO	125	CD	19	3	8[O], 1[N], 10[C],
PRO	125	CG	5	3	1[C], 1[N], 3[O],
MET	149	SD	34	3	20[C], 2[N], 12[O],
MET	149	CG	27	3	1[N], 11[O], 15[C],
MET	149	CE	34	3	3[N], 12[O], 19[C],
ASN	158	ND2	44	3	7[N], 11[O], 26[C],
ASN	158	OD1	40	3	7[N], 7[O], 26[C],
ASN	158	CG	40	3	7[N], 7[O], 26[C],
CYS	159	SG	7	3	4[C], 3[N],
GLU	164	OE2	39	3	12[O], 4[N], 23[C],
GLU	164	CD	32	3	2[N], 9[O], 21[C],
GLU	164	CG	33	3	21[C], 9[O], 3[N],
GLU	164	OE1	24	3	15[C], 1[N], 8[O],
TYR	165	CD1	46	3	7[N], 13[O], 26[C],
TYR	165	CE1	41	3	26[C], 7[N], 8[O],
TYR	165	CE2	38	3	7[N], 9[O], 22[C],
TYR	165	CZ	39	3	7[N], 9[O], 23[C],
TYR	165	CD2	42	3	9[O], 7[N], 26[C],
TYR	165	CG	46	3	26[C], 7[N], 13[O],
ASN	166	ND2	34	3	20[C], 2[N], 12[O],
ASN	166	CG	36	3	3[N], 12[O], 21[C],
ASN	166	OD1	39	3	24[C], 3[N], 12[O],
CYS	169	SG	11	3	7[C], 2[O], 2[N],
LEU	190	CG	18	3	11[C], 5[O], 2[N],
LEU	190	CD2	37	3	8[O], 5[N], 24[C],
LEU	190	CD1	16	3	5[O], 2[N], 9[C],
THR	193	CG2	12	3	8[C], 4[O],
THR	193	OG1	15	3	6[O], 9[C],
ARG	194	NE	2	3	2[O],
TYR	224	CD2	1	3	1[N],
TYR	224	CZ	15	3	9[C], 2[N], 4[O],
TYR	224	CG	2	3	1[N], 1[O],
TYR	224	CE1	16	3	3[O], 2[N], 11[C],
TYR	224	CD1	9	3	5[C], 2[O], 2[N],
TYR	224	CE2	8	3	2[O], 1[N], 5[C],
HIS	228	CE1	4	3	1[O], 3[C],
HIS	228	NE2	2	3	1[O], 1[C],
GLU	232	OE2	1	3	1[O],
VAL	238	CG1	3	3	1[C], 2[N],
VAL	238	CG2	14	3	3[N], 2[O], 9[C],
ASN	240	OD1	37	3	21[C], 4[N], 12[O],
ASN	240	ND2	45	3	26[C], 13[O], 6[N],
ASN	240	CG	39	3	12[O], 4[N], 23[C],
ASP	241	OD1	32	3	12[O], 2[N], 18[C],
ASP	241	CG	32	3	2[N], 12[O], 18[C],
ASP	241	OD2	33	3	19[C], 2[N], 12[O],
PRO	242	CD	11	3	6[O], 5[C],
Total = 74


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