Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: NBV_A_5(2V3D) / Model_17(2V3D/A) = [4.8]	Download	774.03	26.22	MEFSSPSREECPKPLSRVSIMAGSLTGLLLLQAVSWASGARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQ
Complex: BTB_A_4(2V3F) / Model_19(2V3F/A) = [4.0]	Download	459.24	28.83	MEFSSPSREECPKPLSRVSIMAGSLTGLLLLQAVSWASGARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQ
Consensus [pKd Mean = 4.40]	-	616 (s=157)	27 (s=1)	MEFSSPSREECPKPLSRVSIMAGSLTGLLLLQAVSWASGARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	125	CG2	5	2	2[C], 3[O],
ARG	159	CD	1	2	1[O],
ARG	159	CZ	8	2	5[C], 3[O],
ARG	159	NE	2	2	2[O],
CYS	165	SG	13	2	7[C], 6[O],
ASP	166	OD1	26	2	2[N], 9[O], 15[C],
ASP	166	OD2	27	2	16[C], 9[O], 2[N],
ASP	166	CG	26	2	15[C], 2[N], 9[O],
PHE	167	CD1	23	2	13[C], 2[N], 8[O],
PHE	167	CZ	17	2	2[N], 5[O], 10[C],
PHE	167	CG	16	2	9[C], 1[N], 6[O],
PHE	167	CE2	12	2	5[O], 7[C],
PHE	167	CE1	24	2	2[N], 8[O], 14[C],
PHE	167	CD2	9	2	5[C], 4[O],
TRP	218	CG	14	2	6[O], 8[C],
TRP	218	CD2	14	2	8[C], 6[O],
TRP	218	NE1	25	2	15[C], 2[N], 8[O],
TRP	218	CE3	10	2	4[O], 6[C],
TRP	218	CE2	19	2	11[C], 6[O], 2[N],
TRP	218	CZ2	20	2	2[N], 7[O], 11[C],
TRP	218	CZ3	11	2	6[C], 5[O],
TRP	218	CD1	20	2	12[C], 6[O], 2[N],
ASN	273	ND2	23	2	7[O], 2[N], 14[C],
ASN	273	OD1	23	2	7[O], 2[N], 14[C],
ASN	273	CG	21	2	12[C], 2[N], 7[O],
GLU	274	OE1	29	2	18[C], 9[O], 2[N],
GLU	274	CD	28	2	18[C], 2[N], 8[O],
GLU	274	OE2	29	2	2[N], 9[O], 18[C],
GLU	274	CG	23	2	16[C], 5[O], 2[N],
SER	276	OG	1	2	1[C],
TYR	283	CD1	7	2	5[C], 2[O],
TYR	283	CG	3	2	2[C], 1[O],
TYR	283	CD2	6	2	5[C], 1[O],
TYR	283	CE1	19	2	5[O], 2[N], 12[C],
TYR	283	CZ	26	2	7[O], 2[N], 17[C],
TYR	283	CE2	21	2	6[O], 2[N], 13[C],
PRO	284	CG	4	2	3[C], 1[O],
PRO	284	CD	2	2	2[C],
PHE	285	CD1	25	2	14[C], 2[N], 9[O],
PHE	285	CZ	27	2	17[C], 8[O], 2[N],
PHE	285	CE1	27	2	16[C], 2[N], 9[O],
PHE	285	CE2	25	2	16[C], 7[O], 2[N],
PHE	285	CD2	23	2	2[N], 7[O], 14[C],
PHE	285	CG	25	2	2[N], 9[O], 14[C],
GLN	286	OE1	3	2	2[O], 1[C],
GLN	286	CG	1	2	1[O],
GLN	286	CD	1	2	1[O],
ASP	321	OD1	2	2	2[O],
ASP	321	OD2	2	2	2[O],
ASP	321	CG	2	2	2[O],
ASP	322	OD1	8	2	6[C], 2[O],
ASP	322	CG	1	2	1[C],
GLN	323	CG	7	2	6[C], 1[O],
GLN	323	CD	12	2	9[C], 1[N], 2[O],
GLN	323	OE1	10	2	8[C], 1[N], 1[O],
GLN	323	NE2	19	2	14[C], 2[N], 3[O],
HIS	350	CG	18	2	2[N], 3[O], 13[C],
HIS	350	CE1	22	2	2[N], 5[O], 15[C],
HIS	350	CD2	9	2	5[C], 3[O], 1[N],
HIS	350	NE2	13	2	8[C], 1[N], 4[O],
HIS	350	ND1	25	2	18[C], 2[N], 5[O],
TRP	351	NE1	7	2	1[O], 6[C],
TRP	351	CD1	8	2	6[C], 1[N], 1[O],
TYR	352	CE2	28	2	18[C], 2[N], 8[O],
TYR	352	CG	26	2	6[O], 2[N], 18[C],
TYR	352	CZ	29	2	18[C], 9[O], 2[N],
TYR	352	CD1	28	2	8[O], 2[N], 18[C],
TYR	352	CE1	29	2	2[N], 9[O], 18[C],
TYR	352	CD2	27	2	18[C], 7[O], 2[N],
LEU	353	CD1	3	2	3[C],
LEU	353	CD2	3	2	3[C],
LEU	353	CG	5	2	4[C], 1[O],
GLU	379	OE1	27	2	9[O], 2[N], 16[C],
GLU	379	CG	26	2	16[C], 8[O], 2[N],
GLU	379	CD	28	2	17[C], 2[N], 9[O],
GLU	379	OE2	29	2	18[C], 2[N], 9[O],
CYS	381	SG	25	2	2[N], 7[O], 16[C],
SER	384	OG	22	2	5[O], 2[N], 15[C],
LYS	385	CG	2	2	2[C],
LYS	385	CD	4	2	4[C],
LYS	385	NZ	7	2	1[O], 6[C],
LYS	385	CE	4	2	4[C],
TRP	420	CE3	21	2	12[C], 2[N], 7[O],
TRP	420	CZ3	18	2	7[O], 1[N], 10[C],
TRP	420	CD2	24	2	14[C], 2[N], 8[O],
TRP	420	CZ2	24	2	14[C], 8[O], 2[N],
TRP	420	NE1	27	2	9[O], 2[N], 16[C],
TRP	420	CG	24	2	14[C], 8[O], 2[N],
TRP	420	CD1	26	2	15[C], 9[O], 2[N],
TRP	420	CE2	26	2	15[C], 9[O], 2[N],
ASN	421	OD1	4	2	3[O], 1[C],
ASN	421	ND2	11	2	4[O], 7[C],
ASN	421	CG	5	2	2[C], 3[O],
LEU	424	CD1	1	2	1[O],
ASN	431	CG	8	2	5[O], 3[C],
ASN	431	ND2	17	2	6[O], 1[N], 10[C],
ASN	431	OD1	6	2	1[C], 5[O],
VAL	433	CG2	2	2	2[O],
ASN	435	CG	26	2	2[N], 7[O], 17[C],
ASN	435	ND2	27	2	2[N], 8[O], 17[C],
ASN	435	OD1	26	2	8[O], 2[N], 16[C],
VAL	437	CG1	18	2	4[O], 2[N], 12[C],
VAL	437	CG2	13	2	4[O], 2[N], 7[C],
Total = 103


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