Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: NTM_B_9(4ZK6) / Model_21(4ZK6/B) = [4.0]	Download	410.24	22.67	MSDATLIANDAKNIVQAHLDRLGEPKDNRLSEEAKQQKFAQIEAELKKRDAVLVAHYYCDPDVQELAEKTGGCVSDSLEMARFGRDHAASTLVVAGVKFMGETAKILSPEKTILMPTLEATCSLDLGCSVDEFTAFCDQHPDHTVVVYANTSAAVKARADWVVTSSCAVEIVEHLDSLGEKIIWAPDQHLGRYIQKKTGADMLLWDGACIVHEEFRARGIANMKALYPDAAVLVHPESPESVVEIADAVGSTSQLIKAAQTLPHQRLIVATDRGIFYKMQQAVPVKILVEAPTAGEGATCRSCAHCPWMAMNELDGILEVLQKGDQEIHVDSALAERAKMPLDRMLAFSASLKR
Consensus [pKd Mean = 4.00]	-	410 (s=0)	22 (s=0)	MSDATLIANDAKNIVQAHLDRLGEPKDNRLSEEAKQQKFAQIEAELKKRDAVLVAHYYCDPDVQELAEKTGGCVSDSLEMARFGRDHAASTLVVAGVKFMGETAKILSPEKTILMPTLEATCSLDLGCSVDEFTAFCDQHPDHTVVVYANTSAAVKARADWVVTSSCAVEIVEHLDSLGEKIIWAPDQHLGRYIQKKTGADMLLWDGACIVHEEFRARGIANMKALYPDAAVLVHPESPESVVEIADAVGSTSQLIKAAQTLPHQRLIVATDRGIFYKMQQAVPVKILVEAPTAGEGATCRSCAHCPWMAMNELDGILEVLQKGDQEIHVDSALAERAKMPLDRMLAFSASLKR

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	56	CE1	12	1	4[O], 1[N], 7[C],
HIS	56	CD2	12	1	4[O], 1[N], 7[C],
HIS	56	ND1	12	1	1[N], 4[O], 7[C],
HIS	56	NE2	12	1	7[C], 1[N], 4[O],
HIS	56	CG	12	1	1[N], 4[O], 7[C],
TYR	57	CD1	3	1	1[O], 2[C],
TYR	57	CE1	2	1	1[O], 1[C],
TYR	57	CG	1	1	1[O],
TYR	58	CE1	11	1	3[O], 1[N], 7[C],
TYR	58	CD1	11	1	7[C], 3[O], 1[N],
TYR	58	CZ	12	1	7[C], 4[O], 1[N],
TYR	58	CG	11	1	3[O], 1[N], 7[C],
TYR	58	CD2	12	1	4[O], 1[N], 7[C],
TYR	58	CE2	12	1	7[C], 1[N], 4[O],
ASP	76	CG	7	1	4[C], 3[O],
ASP	76	OD1	5	1	3[O], 2[C],
ASP	76	OD2	5	1	2[O], 3[C],
SER	77	OG	12	1	4[O], 1[N], 7[C],
GLU	79	OE1	1	1	1[O],
MET	80	CG	2	1	2[O],
MET	80	SD	6	1	2[C], 4[O],
MET	80	CE	1	1	1[O],
VAL	97	CG2	5	1	1[N], 2[O], 2[C],
VAL	97	CG1	5	1	2[C], 2[O], 1[N],
MET	100	CE	9	1	4[C], 1[N], 4[O],
MET	100	CG	8	1	4[C], 4[O],
MET	100	SD	10	1	1[N], 4[O], 5[C],
CYS	122	SG	7	1	4[C], 1[N], 2[O],
LEU	124	CD2	3	1	1[N], 2[C],
ASP	125	CG	3	1	1[C], 2[O],
ASP	125	OD1	5	1	2[O], 1[N], 2[C],
ASP	125	OD2	5	1	2[C], 1[N], 2[O],
TYR	148	CZ	12	1	1[N], 4[O], 7[C],
TYR	148	CD1	12	1	7[C], 1[N], 4[O],
TYR	148	CD2	11	1	1[N], 3[O], 7[C],
TYR	148	CG	11	1	3[O], 1[N], 7[C],
TYR	148	CE1	12	1	7[C], 1[N], 4[O],
TYR	148	CE2	12	1	1[N], 4[O], 7[C],
ASN	150	ND2	12	1	4[O], 1[N], 7[C],
ASN	150	CG	9	1	1[N], 4[O], 4[C],
ASN	150	OD1	5	1	2[O], 1[N], 2[C],
THR	164	CG2	6	1	3[C], 3[O],
THR	164	OG1	6	1	3[O], 3[C],
SER	165	OG	11	1	7[C], 3[O], 1[N],
SER	166	OG	3	1	1[C], 2[O],
ASP	187	OD2	4	1	1[N], 3[C],
ASP	187	CG	2	1	2[C],
LEU	190	CD2	3	1	2[C], 1[O],
CYS	209	SG	8	1	1[O], 1[N], 6[C],
VAL	211	CG2	2	1	1[N], 1[C],
VAL	211	CG1	2	1	1[C], 1[N],
HIS	212	NE2	7	1	6[C], 1[N],
HIS	212	CD2	6	1	1[N], 5[C],
HIS	212	ND1	8	1	6[C], 1[N], 1[O],
HIS	212	CG	6	1	1[N], 5[C],
HIS	212	CE1	10	1	7[C], 1[N], 2[O],
HIS	235	CE1	11	1	3[O], 1[N], 7[C],
HIS	235	NE2	12	1	7[C], 1[N], 4[O],
HIS	235	CD2	10	1	7[C], 2[O], 1[N],
HIS	235	ND1	9	1	1[N], 2[O], 6[C],
HIS	235	CG	9	1	2[O], 1[N], 6[C],
PRO	236	CG	2	1	2[C],
PRO	236	CD	2	1	2[C],
GLU	237	OE2	12	1	4[O], 1[N], 7[C],
GLU	237	CG	9	1	1[O], 1[N], 7[C],
GLU	237	OE1	12	1	7[C], 4[O], 1[N],
GLU	237	CD	12	1	4[O], 1[N], 7[C],
SER	251	OG	5	1	3[C], 2[O],
THR	252	OG1	11	1	3[O], 1[N], 7[C],
THR	252	CG2	11	1	7[C], 1[N], 3[O],
SER	253	OG	1	1	1[O],
THR	271	OG1	6	1	1[N], 5[C],
THR	271	CG2	2	1	2[C],
ASP	272	CG	2	1	1[C], 1[N],
ASP	272	OD1	1	1	1[C],
CYS	306	SG	5	1	3[C], 1[N], 1[O],
MET	309	CG	6	1	2[O], 1[N], 3[C],
MET	309	SD	6	1	3[O], 1[N], 2[C],
MET	309	CE	12	1	1[N], 4[O], 7[C],
Total = 79


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