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: PLP_A_3(5HSJ) / Model_25(5HSJ/A) = [3.2]	Download	615.37	15.55	MYLQDIDQQNMEGRKMKDMDIKAVFIGDKAENGPVYKMLLNKMVDEHLGWRENYIPSDMPAISEGDKLTPDYLATRDHMIEVLDEVSQRLRAGSIPWHSAGRYWGQMNAETLMPALLAYNYAMLWNPNNVALESSMATSQMEAEVGQDFASLFNMTDGWGHIAADGSIANLEGLWYARCIKSIPLAVKEVLPEKVKKMSEWELLNLSVEEILEMTESFTDEEMDEVKAASSRSGKNIQRLGKWLVPQTKHYSWMKALDICGVGLDQMVAIPVQEDYRMDINALEKTIRELAGQKIPILGVVAVVGTTEEGQVDSVDKIVQLRERLKDEGIYFYLHVDAAYGGYARSLFLNEAGEFVPYASLAEFFEEHHVFHHCVTIDKEVYEGFRAISEADSVTIDPHKMGYVPYAAGGIVIKHKNMRNIISYFAPYVFEKSVKAPDMLGAYILEGSKAGATAAAVWTAHRVLPLNVTGYGQLIGASIEAAQRFREFLDHLTFTVKGKTIEVYPLNHPDFNMVNWVFKEQGCTDLNAINELNEKMFDRSSYMDGDVYGERFITSHTTFTQEDYGDSPIRFVERMGLTKEEWKKEQKITLLRAAIMTPYLNDDRIFNFYTKKIAKAMEKKLNEIIQ
Consensus [pKd Mean = 3.20]	-	615 (s=0)	15 (s=0)	MYLQDIDQQNMEGRKMKDMDIKAVFIGDKAENGPVYKMLLNKMVDEHLGWRENYIPSDMPAISEGDKLTPDYLATRDHMIEVLDEVSQRLRAGSIPWHSAGRYWGQMNAETLMPALLAYNYAMLWNPNNVALESSMATSQMEAEVGQDFASLFNMTDGWGHIAADGSIANLEGLWYARCIKSIPLAVKEVLPEKVKKMSEWELLNLSVEEILEMTESFTDEEMDEVKAASSRSGKNIQRLGKWLVPQTKHYSWMKALDICGVGLDQMVAIPVQEDYRMDINALEKTIRELAGQKIPILGVVAVVGTTEEGQVDSVDKIVQLRERLKDEGIYFYLHVDAAYGGYARSLFLNEAGEFVPYASLAEFFEEHHVFHHCVTIDKEVYEGFRAISEADSVTIDPHKMGYVPYAAGGIVIKHKNMRNIISYFAPYVFEKSVKAPDMLGAYILEGSKAGATAAAVWTAHRVLPLNVTGYGQLIGASIEAAQRFREFLDHLTFTVKGKTIEVYPLNHPDFNMVNWVFKEQGCTDLNAINELNEKMFDRSSYMDGDVYGERFITSHTTFTQEDYGDSPIRFVERMGLTKEEWKKEQKITLLRAAIMTPYLNDDRIFNFYTKKIAKAMEKKLNEIIQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	165	OD2	6	1	1[C], 4[O], 1[P],
ASP	165	OD1	8	1	1[P], 3[C], 4[O],
ASP	165	CG	7	1	2[C], 4[O], 1[P],
SER	167	OG	13	1	4[O], 7[C], 1[N], 1[P],
ILE	168	CG1	1	1	1[O],
ILE	168	CD1	1	1	1[O],
ASN	170	OD1	9	1	1[N], 7[C], 1[O],
ASN	170	ND2	14	1	8[C], 4[O], 1[P], 1[N],
ASN	170	CG	11	1	1[P], 1[N], 2[O], 7[C],
HIS	250	CD2	15	1	1[P], 1[N], 5[O], 8[C],
HIS	250	CE1	15	1	1[N], 1[P], 5[O], 8[C],
HIS	250	ND1	15	1	5[O], 8[C], 1[P], 1[N],
HIS	250	NE2	15	1	5[O], 8[C], 1[N], 1[P],
HIS	250	CG	14	1	1[P], 1[N], 8[C], 4[O],
TYR	251	CD1	5	1	5[C],
TYR	251	CE1	9	1	3[O], 5[C], 1[P],
TYR	251	CE2	2	1	1[C], 1[O],
TYR	251	CZ	8	1	3[O], 4[C], 1[P],
TYR	251	CG	1	1	1[C],
SER	252	OG	15	1	1[P], 1[N], 8[C], 5[O],
TRP	253	CD1	6	1	5[C], 1[N],
TRP	253	CG	3	1	2[C], 1[N],
TRP	253	NE1	8	1	1[N], 7[C],
TRP	253	CZ2	4	1	3[C], 1[N],
TRP	253	CD2	2	1	1[N], 1[C],
TRP	253	CE2	5	1	1[N], 4[C],
VAL	301	CG1	2	1	1[N], 1[C],
VAL	303	CG1	6	1	1[O], 4[C], 1[N],
VAL	303	CG2	5	1	1[N], 4[C],
THR	306	CG2	1	1	1[C],
THR	306	OG1	1	1	1[C],
THR	307	CG2	9	1	1[N], 7[C], 1[O],
THR	307	OG1	11	1	1[N], 8[C], 2[O],
ASP	337	OD2	11	1	1[N], 8[C], 2[O],
ASP	337	CG	11	1	1[N], 2[O], 8[C],
ASP	337	OD1	11	1	8[C], 2[O], 1[N],
TYR	340	CG	7	1	1[O], 5[C], 1[N],
TYR	340	CE2	1	1	1[O],
TYR	340	CD2	4	1	1[O], 3[C],
TYR	340	CD1	6	1	1[O], 5[C],
TYR	340	CZ	1	1	1[O],
TYR	340	CE1	3	1	2[C], 1[O],
THR	395	CG2	12	1	1[P], 1[N], 3[O], 7[C],
THR	395	OG1	5	1	3[C], 1[O], 1[N],
ASP	397	CG	14	1	1[N], 1[P], 5[O], 7[C],
ASP	397	OD1	14	1	5[O], 7[C], 1[N], 1[P],
ASP	397	OD2	15	1	8[C], 5[O], 1[P], 1[N],
PRO	398	CD	1	1	1[O],
HIS	399	CD2	9	1	1[P], 4[O], 4[C],
HIS	399	ND1	5	1	4[O], 1[P],
HIS	399	CG	5	1	4[O], 1[P],
HIS	399	NE2	9	1	4[O], 4[C], 1[P],
HIS	399	CE1	7	1	4[O], 2[C], 1[P],
LYS	400	CG	13	1	7[C], 5[O], 1[P],
LYS	400	CE	15	1	1[N], 1[P], 5[O], 8[C],
LYS	400	NZ	15	1	5[O], 8[C], 1[N], 1[P],
LYS	400	CD	15	1	5[O], 8[C], 1[N], 1[P],
TYR	406	CE2	2	1	2[O],
TYR	406	CZ	5	1	1[P], 3[O], 1[C],
TYR	406	CD1	4	1	1[P], 3[O],
TYR	406	CG	2	1	2[O],
TYR	406	CE1	6	1	1[P], 4[O], 1[C],
MET	513	CE	3	1	2[C], 1[O],
MET	513	SD	1	1	1[O],
Total = 64


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