Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: 5GP_B_6(4EGU) / Model_30(4EGU/B) = [7.0]	Download	836.06	25.18	MSDCIFCKIIAGEIPASKVYEDEQVLAFLDISQVTLGHTLVVPKEHYRNLLEMDATSASQLFAQVPKVAQKVMKVTKAAGMNIISNCEEVAGQTVFHTHVHLVPRYSADDDLKIDFIAHEPDFDKLAQVAETIKNA
Consensus [pKd Mean = 7.00]	-	836 (s=0)	25 (s=0)	MSDCIFCKIIAGEIPASKVYEDEQVLAFLDISQVTLGHTLVVPKEHYRNLLEMDATSASQLFAQVPKVAQKVMKVTKAAGMNIISNCEEVAGQTVFHTHVHLVPRYSADDDLKIDFIAHEPDFDKLAQVAETIKNA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	5	CD1	18	1	10[C], 5[N], 3[O],
ILE	5	CG1	14	1	4[N], 8[C], 2[O],
ILE	5	CG2	8	1	1[O], 4[C], 3[N],
PHE	6	CD1	19	1	4[O], 5[N], 10[C],
PHE	6	CD2	19	1	4[N], 10[C], 4[O], 1[P],
PHE	6	CE1	22	1	6[O], 10[C], 5[N], 1[P],
PHE	6	CZ	24	1	10[C], 5[N], 8[O], 1[P],
PHE	6	CE2	24	1	8[O], 5[N], 10[C], 1[P],
PHE	6	CG	17	1	4[O], 5[N], 8[C],
ILE	9	CD1	13	1	2[O], 5[N], 6[C],
ILE	9	CG2	8	1	3[N], 4[C], 1[O],
ILE	9	CG1	11	1	5[N], 5[C], 1[O],
ILE	14	CD1	3	1	1[O], 1[C], 1[N],
ILE	14	CG2	7	1	1[O], 3[N], 3[C],
ILE	14	CG1	2	1	1[C], 1[O],
PRO	15	CD	1	1	1[O],
PHE	28	CE1	9	1	1[O], 4[N], 4[C],
PHE	28	CZ	14	1	2[O], 7[C], 5[N],
PHE	28	CE2	16	1	5[N], 9[C], 2[O],
PHE	28	CD2	13	1	5[N], 6[C], 2[O],
PHE	28	CG	7	1	4[C], 3[N],
PHE	28	CD1	5	1	3[N], 2[C],
LEU	29	CG	1	1	1[N],
ASP	30	CG	21	1	1[P], 10[C], 5[N], 5[O],
ASP	30	OD1	21	1	10[C], 5[N], 5[O], 1[P],
ASP	30	OD2	23	1	1[P], 10[C], 5[N], 7[O],
ILE	31	CD1	15	1	5[N], 7[C], 3[O],
ILE	31	CG2	19	1	5[N], 10[C], 4[O],
ILE	31	CG1	16	1	3[O], 5[N], 8[C],
SER	32	OG	8	1	2[O], 1[N], 5[C],
GLN	33	CG	1	1	1[O],
VAL	34	CG1	3	1	1[C], 2[O],
VAL	34	CG2	1	1	1[O],
HIS	38	ND1	7	1	4[C], 3[O],
HIS	38	NE2	12	1	5[C], 6[O], 1[P],
HIS	38	CE1	12	1	5[C], 6[O], 1[P],
HIS	38	CD2	9	1	4[O], 5[C],
HIS	38	CG	6	1	2[O], 4[C],
LEU	40	CG	21	1	1[P], 5[N], 10[C], 5[O],
LEU	40	CD1	23	1	1[P], 10[C], 5[N], 7[O],
LEU	40	CD2	19	1	1[P], 8[C], 3[N], 7[O],
ILE	84	CG2	1	1	1[O],
SER	85	OG	1	1	1[O],
ASN	86	OD1	5	1	4[O], 1[P],
ASN	86	ND2	9	1	1[P], 3[C], 5[O],
ASN	86	CG	6	1	1[P], 1[C], 4[O],
GLN	93	OE1	3	1	2[O], 1[P],
GLN	93	CG	6	1	1[P], 4[O], 1[C],
GLN	93	NE2	5	1	1[P], 4[O],
GLN	93	CD	5	1	1[P], 4[O],
THR	94	OG1	17	1	1[P], 7[O], 2[N], 7[C],
THR	94	CG2	14	1	1[P], 7[O], 6[C],
VAL	95	CG2	23	1	1[P], 4[N], 10[C], 8[O],
VAL	95	CG1	18	1	1[P], 5[O], 9[C], 3[N],
PHE	96	CD1	1	1	1[O],
PHE	96	CE2	1	1	1[O],
PHE	96	CG	1	1	1[O],
PHE	96	CD2	1	1	1[O],
PHE	96	CE1	1	1	1[O],
PHE	96	CZ	1	1	1[O],
HIS	99	CD2	13	1	1[P], 6[O], 1[N], 5[C],
HIS	99	CE1	12	1	1[P], 5[C], 6[O],
HIS	99	CG	11	1	4[C], 6[O], 1[P],
HIS	99	ND1	11	1	4[C], 6[O], 1[P],
HIS	99	NE2	13	1	1[P], 5[C], 1[N], 6[O],
HIS	101	CG	12	1	6[O], 5[C], 1[P],
HIS	101	ND1	13	1	5[C], 7[O], 1[P],
HIS	101	CD2	12	1	1[P], 6[O], 5[C],
HIS	101	CE1	14	1	1[P], 5[C], 1[N], 7[O],
HIS	101	NE2	13	1	5[C], 7[O], 1[P],
Total = 70


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