Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: MHI_A_5(2Y2B) / Model_1(2Y2B/A) = [5.5]	Download	1564.94	1.38	MKQITPYEVIDGQLKGARQVPSPNFNQRPAGTEIQMIVVHNISLPPSQFGGGYIEQFFQNKLDWSVHPYFQTIEGMQVSTHLLILRTGEVLQFVNFNDRAWHAGRSSYLAKIECNDYSIGIELEGSDDLPFEDLQYEVLTDVVTAIRQAYPEIKNHIAGHSDIAPGRKTDPGPYFKWQHFRQLLAQKKT
Complex: J0J_B_6(4BOL) / Model_25(4BOL/B) = [5.1]	Download	1332.66	-10.71	MKQITPYEVIDGQLKGARQVPSPNFNQRPAGTEIQMIVVHNISLPPSQFGGGYIEQFFQNKLDWSVHPYFQTIEGMQVSTHLLILRTGEVLQFVNFNDRAWHAGRSSYLAKIECNDYSIGIELEGSDDLPFEDLQYEVLTDVVTAIRQAYPEIKNHIAGHSDIAPGRKTDPGPYFKWQHFRQLLAQKKT
Consensus [pKd Mean = 5.30]	-	1448 (s=116)	-4 (s=6)	MKQITPYEVIDGQLKGARQVPSPNFNQRPAGTEIQMIVVHNISLPPSQFGGGYIEQFFQNKLDWSVHPYFQTIEGMQVSTHLLILRTGEVLQFVNFNDRAWHAGRSSYLAKIECNDYSIGIELEGSDDLPFEDLQYEVLTDVVTAIRQAYPEIKNHIAGHSDIAPGRKTDPGPYFKWQHFRQLLAQKKT

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	26	OD1	1	2	1[N],
ASN	26	CB	1	2	1[O],
ASN	26	CG	2	2	1[O], 1[N],
ASN	26	ND2	4	2	2[C], 1[O], 1[N],
HIS	40	CG	2	2	1[N], 1[C],
HIS	40	ND1	5	2	2[N], 3[C],
HIS	40	CD2	2	2	1[C], 1[N],
HIS	40	CB	1	2	1[N],
HIS	40	NE2	2	2	1[N], 1[C],
HIS	40	CE1	6	2	3[C], 1[O], 2[N],
ASN	41	O	1	2	1[N],
PHE	57	CE1	1	2	1[O],
PHE	57	CZ	4	2	3[C], 1[O],
PHE	57	CE2	4	2	1[O], 3[C],
PHE	57	CD2	2	2	1[C], 1[O],
PHE	58	CD1	3	2	1[O], 2[C],
PHE	58	CD2	1	2	1[C],
PHE	58	CE1	5	2	1[O], 1[N], 3[C],
PHE	58	CZ	5	2	3[C], 1[O], 1[N],
PHE	58	CG	1	2	1[C],
PHE	58	CE2	1	2	1[C],
MET	76	SD	1	2	1[O],
MET	76	CE	10	2	6[C], 2[N], 2[O],
GLN	77	CB	7	2	5[C], 2[O],
GLN	77	C	8	2	1[N], 1[O], 6[C],
GLN	77	N	2	2	2[C],
GLN	77	CD	6	2	2[O], 4[C],
GLN	77	CA	4	2	3[C], 1[O],
GLN	77	O	13	2	2[O], 2[N], 9[C],
GLN	77	CG	5	2	1[O], 4[C],
GLN	77	OE1	5	2	3[C], 2[O],
GLN	77	NE2	6	2	2[O], 4[C],
VAL	78	O	2	2	2[C],
VAL	78	CG1	27	2	5[O], 5[N], 17[C],
VAL	78	CG2	15	2	10[C], 2[O], 3[N],
VAL	78	CB	23	2	3[O], 6[N], 14[C],
VAL	78	N	3	2	3[C],
VAL	78	C	6	2	1[O], 5[C],
VAL	78	CA	19	2	3[O], 2[N], 14[C],
SER	79	CA	3	2	3[C],
SER	79	N	6	2	5[C], 1[O],
SER	79	CB	1	2	1[C],
SER	79	C	4	2	3[C], 1[N],
SER	79	O	7	2	1[N], 1[O], 5[C],
THR	80	N	3	2	3[C],
THR	80	CB	4	2	1[N], 3[C],
THR	80	CA	3	2	3[C],
THR	80	OG1	1	2	1[C],
THR	80	CG2	7	2	2[N], 5[C],
ARG	99	CD	4	2	1[C], 2[O], 1[N],
ARG	99	CZ	6	2	2[O], 1[N], 3[C],
ARG	99	NE	4	2	1[C], 2[O], 1[N],
ARG	99	CG	1	2	1[O],
ALA	100	C	2	2	2[O],
ALA	100	O	2	2	2[O],
TRP	101	CZ2	13	2	9[C], 3[O], 1[N],
TRP	101	CZ3	16	2	4[O], 2[N], 10[C],
TRP	101	CG	23	2	16[C], 3[O], 4[N],
TRP	101	CD2	21	2	14[C], 4[N], 3[O],
TRP	101	CA	21	2	16[C], 3[N], 2[O],
TRP	101	CB	23	2	2[O], 4[N], 17[C],
TRP	101	C	27	2	3[O], 5[N], 19[C],
TRP	101	NE1	13	2	2[N], 1[O], 10[C],
TRP	101	N	5	2	2[O], 1[N], 2[C],
TRP	101	O	28	2	4[O], 6[N], 18[C],
TRP	101	CD1	22	2	13[C], 5[O], 4[N],
TRP	101	CE2	14	2	1[N], 2[O], 11[C],
TRP	101	CE3	20	2	13[C], 3[N], 4[O],
HIS	102	N	23	2	5[N], 2[O], 16[C],
HIS	102	O	28	2	4[N], 8[O], 16[C],
HIS	102	CA	27	2	5[N], 6[O], 16[C],
HIS	102	CB	15	2	4[N], 2[O], 9[C],
HIS	102	ND1	2	2	1[C], 1[N],
HIS	102	CG	5	2	1[N], 1[O], 3[C],
HIS	102	C	27	2	16[C], 7[O], 4[N],
ALA	103	CB	5	2	4[O], 1[C],
ALA	103	CA	20	2	12[C], 3[N], 5[O],
ALA	103	O	18	2	2[N], 6[O], 10[C],
ALA	103	N	24	2	4[O], 5[N], 15[C],
ALA	103	C	21	2	8[O], 3[N], 10[C],
GLY	104	O	19	2	2[N], 8[O], 9[C],
GLY	104	C	26	2	14[C], 10[O], 2[N],
GLY	104	N	31	2	10[O], 5[N], 16[C],
GLY	104	CA	31	2	5[N], 10[O], 16[C],
ARG	105	CB	1	2	1[O],
ARG	105	CA	2	2	2[O],
ARG	105	O	2	2	2[O],
ARG	105	N	17	2	8[C], 8[O], 1[N],
GLU	113	C	3	2	1[C], 2[O],
GLU	113	CA	3	2	2[O], 1[C],
GLU	113	OE2	1	2	1[O],
GLU	113	OE1	5	2	2[O], 3[C],
GLU	113	CG	4	2	2[C], 2[O],
GLU	113	O	3	2	2[O], 1[C],
GLU	113	CB	4	2	2[O], 2[C],
GLU	113	CD	4	2	2[O], 2[C],
CYS	114	C	1	2	1[O],
CYS	114	N	1	2	1[O],
ASN	115	CA	2	2	1[C], 1[O],
ASN	115	ND2	27	2	7[O], 4[N], 16[C],
ASN	115	CB	11	2	5[C], 5[O], 1[N],
ASN	115	OD1	18	2	11[C], 4[O], 3[N],
ASN	115	C	1	2	1[O],
ASN	115	CG	19	2	7[O], 3[N], 9[C],
ASN	115	N	2	2	1[O], 1[C],
ASP	116	N	1	2	1[O],
GLU	122	CD	7	2	2[N], 5[C],
GLU	122	OE2	12	2	6[C], 2[O], 4[N],
GLU	122	OE1	6	2	2[N], 4[C],
GLU	122	CG	6	2	2[N], 4[C],
HIS	160	ND1	15	2	4[N], 3[O], 8[C],
HIS	160	CD2	3	2	1[C], 2[O],
HIS	160	CE1	19	2	5[O], 4[N], 10[C],
HIS	160	NE2	13	2	6[C], 4[O], 3[N],
HIS	160	CG	3	2	1[N], 2[O],
ALA	164	CB	1	2	1[O],
ARG	167	NE	6	2	4[O], 2[C],
ARG	167	CD	3	2	3[O],
ARG	167	CZ	9	2	5[C], 4[O],
LYS	168	NZ	17	2	7[C], 6[O], 4[N],
LYS	168	CB	2	2	2[O],
LYS	168	CE	15	2	6[C], 4[N], 5[O],
LYS	168	CD	9	2	1[N], 4[O], 4[C],
LYS	168	CG	5	2	2[C], 3[O],
ASP	170	OD1	1	2	1[N],
ASP	170	OD2	2	2	2[N],
ASP	170	CG	1	2	1[N],
Total = 127


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