Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: ARY_A_3(3IIQ) / Model_4(3IIQ/A) = [8.7]	Download	1953.59	26.55	MDFDFNLILVPVTLILFAVWLLDKLVFKQRANKGRENENFVITWAYDFWPVLAVVLVLRSFTYEPFNIPSDSMVPTLETGDFILVNKFDYGVRLPIVNKKVIDVGEPKRGDVIVFRYPPQPTISYIKRVIGLPGDHIVYDHGQLIINGQKIPKVPTQFSREKDALDTPTSIYHKETIGDHTFTMRELEGVNVARQAPFINYVDNGKYANQDGLYWEVTVPKGHYFAMGDNRDQSADSRFWGFVPEENLTGRAFYVWMHKEPGFHLPSFNRNGKID
Consensus [pKd Mean = 8.70]	-	1953 (s=0)	26 (s=0)	MDFDFNLILVPVTLILFAVWLLDKLVFKQRANKGRENENFVITWAYDFWPVLAVVLVLRSFTYEPFNIPSDSMVPTLETGDFILVNKFDYGVRLPIVNKKVIDVGEPKRGDVIVFRYPPQPTISYIKRVIGLPGDHIVYDHGQLIINGQKIPKVPTQFSREKDALDTPTSIYHKETIGDHTFTMRELEGVNVARQAPFINYVDNGKYANQDGLYWEVTVPKGHYFAMGDNRDQSADSRFWGFVPEENLTGRAFYVWMHKEPGFHLPSFNRNGKID

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	61	CZ	4	1	3[C], 1[O],
PHE	61	CE1	6	1	4[C], 1[N], 1[O],
PHE	61	CD1	4	1	1[O], 3[C],
PHE	61	CE2	1	1	1[O],
PHE	61	CG	1	1	1[O],
GLU	64	OE1	9	1	3[N], 2[O], 4[C],
GLU	64	CD	18	1	4[O], 3[N], 11[C],
GLU	64	CG	19	1	12[C], 4[O], 3[N],
GLU	64	OE2	21	1	4[N], 6[O], 11[C],
PRO	65	CD	22	1	15[C], 3[N], 4[O],
PRO	65	CG	25	1	5[O], 3[N], 17[C],
PHE	66	CG	27	1	16[C], 5[N], 6[O],
PHE	66	CE1	20	1	4[O], 4[N], 12[C],
PHE	66	CD1	23	1	14[C], 4[N], 5[O],
PHE	66	CE2	27	1	5[N], 6[O], 16[C],
PHE	66	CD2	28	1	6[O], 5[N], 17[C],
PHE	66	CZ	21	1	4[O], 4[N], 13[C],
ASN	67	OD1	34	1	23[C], 6[O], 5[N],
ASN	67	ND2	34	1	24[C], 4[N], 6[O],
ASN	67	CG	33	1	4[N], 6[O], 23[C],
ILE	68	CG2	10	1	2[N], 3[O], 5[C],
ILE	68	CD1	16	1	2[N], 5[O], 9[C],
ILE	68	CG1	11	1	2[N], 3[O], 6[C],
PRO	69	CD	32	1	3[N], 7[O], 22[C],
PRO	69	CG	32	1	3[N], 7[O], 22[C],
SER	70	OG	18	1	3[O], 2[N], 13[C],
ASP	71	OD1	1	1	1[O],
ASP	71	CG	1	1	1[O],
SER	72	OG	12	1	3[O], 1[N], 8[C],
MET	73	CG	6	1	3[O], 3[C],
MET	73	SD	3	1	2[O], 1[C],
LEU	77	CD2	2	1	1[O], 1[C],
LEU	77	CG	1	1	1[O],
PHE	82	CE1	5	1	4[C], 1[O],
PHE	82	CD2	15	1	2[N], 2[O], 11[C],
PHE	82	CZ	12	1	2[O], 10[C],
PHE	82	CD1	3	1	1[O], 2[C],
PHE	82	CG	9	1	2[O], 7[C],
PHE	82	CE2	15	1	2[O], 2[N], 11[C],
ILE	83	CG1	7	1	2[O], 1[N], 4[C],
ILE	83	CG2	1	1	1[C],
ILE	83	CD1	7	1	1[N], 2[O], 4[C],
LEU	84	CD1	1	1	1[O],
VAL	85	CG2	1	1	1[C],
LYS	87	NZ	3	1	2[O], 1[C],
LYS	87	CE	2	1	2[O],
VAL	114	CG2	9	1	3[O], 2[N], 4[C],
VAL	114	CG1	10	1	4[C], 2[N], 4[O],
PHE	115	CZ	2	1	1[O], 1[C],
PHE	115	CE2	1	1	1[O],
PHE	115	CE1	2	1	1[O], 1[C],
PHE	115	CD2	1	1	1[O],
PHE	115	CG	1	1	1[O],
PHE	115	CD1	1	1	1[O],
TYR	117	CD1	1	1	1[C],
TYR	117	CG	3	1	3[C],
TYR	117	CE2	2	1	2[C],
TYR	117	CD2	4	1	4[C],
GLN	120	OE1	2	1	2[C],
GLN	120	CD	1	1	1[C],
ILE	123	CG1	13	1	10[C], 2[O], 1[N],
ILE	123	CG2	27	1	2[N], 6[O], 19[C],
ILE	123	CD1	12	1	1[O], 1[N], 10[C],
SER	124	OG	17	1	11[C], 4[N], 2[O],
TYR	125	CE2	11	1	8[C], 2[O], 1[N],
TYR	125	CD1	21	1	15[C], 2[N], 4[O],
TYR	125	CD2	13	1	1[N], 3[O], 9[C],
TYR	125	CE1	19	1	1[N], 5[O], 13[C],
TYR	125	CG	17	1	11[C], 4[O], 2[N],
TYR	125	CZ	13	1	10[C], 2[O], 1[N],
ILE	126	CG2	16	1	10[C], 4[O], 2[N],
ILE	126	CG1	10	1	2[N], 3[O], 5[C],
ILE	126	CD1	10	1	5[C], 3[O], 2[N],
LYS	127	CD	5	1	3[C], 2[O],
LYS	127	NZ	13	1	1[N], 3[O], 9[C],
LYS	127	CG	6	1	1[N], 2[O], 3[C],
LYS	127	CE	6	1	3[C], 1[N], 2[O],
SER	234	OG	3	1	2[O], 1[C],
TRP	240	CZ2	1	1	1[O],
TRP	256	CZ2	16	1	13[C], 2[O], 1[N],
TRP	256	CE2	8	1	7[C], 1[N],
TRP	256	NE1	5	1	4[C], 1[N],
TRP	256	CZ3	9	1	9[C],
TRP	256	CE3	5	1	5[C],
TRP	256	CD2	3	1	3[C],
TRP	256	CD1	1	1	1[C],
Total = 86


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