Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 128_A_2(2PMK) / Model_45(2PMK/A) = [4.6]	Download	631.07	2.30	MTKEKNVILTARDIVVEFDVRDKVLTAIRGVSLELVEGEVLALVGESGSGKSVLTKTFTGMLEENGRIAQGSIDYRGQDLTALSSHKDWEQIRGAKIATIFQDPMTSLDPIKTIGSQITEVIVKHQGKTAKEAKELAIDYMNKVGIPDADRRFNEYPFQYSGGMRQRIVIAIALACRPDVLICDEPTTALDVTIQAQIIDLLKSLQNEYHFTTIFITHDLGVVASIADKVAVMYAGEIVEYGTVEEVFYDPRHPYTWSLLSSLPQLADDKGDLYSIPGTPPSLYTDLKGDAFALRSDYAMQIDFEQKAPQFSVSETHWAKTWLLHEDAPKVEKPAVIANLHDKIREKMGFAHLAD
Complex: ATP_G_7(2FGK) / Model_50(2FGK/C) = [4.5]	Download	443.30	6.31	MTKEKNVILTARDIVVEFDVRDKVLTAIRGVSLELVEGEVLALVGESGSGKSVLTKTFTGMLEENGRIAQGSIDYRGQDLTALSSHKDWEQIRGAKIATIFQDPMTSLDPIKTIGSQITEVIVKHQGKTAKEAKELAIDYMNKVGIPDADRRFNEYPFQYSGGMRQRIVIAIALACRPDVLICDEPTTALDVTIQAQIIDLLKSLQNEYHFTTIFITHDLGVVASIADKVAVMYAGEIVEYGTVEEVFYDPRHPYTWSLLSSLPQLADDKGDLYSIPGTPPSLYTDLKGDAFALRSDYAMQIDFEQKAPQFSVSETHWAKTWLLHEDAPKVEKPAVIANLHDKIREKMGFAHLAD
Complex: 12D_A_2(3B5J) / Model_48(3B5J/A) = [4.3]	Download	537.86	1.18	MTKEKNVILTARDIVVEFDVRDKVLTAIRGVSLELVEGEVLALVGESGSGKSVLTKTFTGMLEENGRIAQGSIDYRGQDLTALSSHKDWEQIRGAKIATIFQDPMTSLDPIKTIGSQITEVIVKHQGKTAKEAKELAIDYMNKVGIPDADRRFNEYPFQYSGGMRQRIVIAIALACRPDVLICDEPTTALDVTIQAQIIDLLKSLQNEYHFTTIFITHDLGVVASIADKVAVMYAGEIVEYGTVEEVFYDPRHPYTWSLLSSLPQLADDKGDLYSIPGTPPSLYTDLKGDAFALRSDYAMQIDFEQKAPQFSVSETHWAKTWLLHEDAPKVEKPAVIANLHDKIREKMGFAHLAD
Complex: ADP_B_2(2FFB) / Model_53(2FFB/A) = [4.0]	Download	389.48	1.18	MTKEKNVILTARDIVVEFDVRDKVLTAIRGVSLELVEGEVLALVGESGSGKSVLTKTFTGMLEENGRIAQGSIDYRGQDLTALSSHKDWEQIRGAKIATIFQDPMTSLDPIKTIGSQITEVIVKHQGKTAKEAKELAIDYMNKVGIPDADRRFNEYPFQYSGGMRQRIVIAIALACRPDVLICDEPTTALDVTIQAQIIDLLKSLQNEYHFTTIFITHDLGVVASIADKVAVMYAGEIVEYGTVEEVFYDPRHPYTWSLLSSLPQLADDKGDLYSIPGTPPSLYTDLKGDAFALRSDYAMQIDFEQKAPQFSVSETHWAKTWLLHEDAPKVEKPAVIANLHDKIREKMGFAHLAD
Complex: ANP_A_2(4AYW) / Model_68(4AYW/A) = [3.6]	Download	838.61	-7.00	MTKEKNVILTARDIVVEFDVRDKVLTAIRGVSLELVEGEVLALVGESGSGKSVLTKTFTGMLEENGRIAQGSIDYRGQDLTALSSHKDWEQIRGAKIATIFQDPMTSLDPIKTIGSQITEVIVKHQGKTAKEAKELAIDYMNKVGIPDADRRFNEYPFQYSGGMRQRIVIAIALACRPDVLICDEPTTALDVTIQAQIIDLLKSLQNEYHFTTIFITHDLGVVASIADKVAVMYAGEIVEYGTVEEVFYDPRHPYTWSLLSSLPQLADDKGDLYSIPGTPPSLYTDLKGDAFALRSDYAMQIDFEQKAPQFSVSETHWAKTWLLHEDAPKVEKPAVIANLHDKIREKMGFAHLAD
Consensus [pKd Mean = 4.20]	-	568 (s=158)	0 (s=4)	MTKEKNVILTARDIVVEFDVRDKVLTAIRGVSLELVEGEVLALVGESGSGKSVLTKTFTGMLEENGRIAQGSIDYRGQDLTALSSHKDWEQIRGAKIATIFQDPMTSLDPIKTIGSQITEVIVKHQGKTAKEAKELAIDYMNKVGIPDADRRFNEYPFQYSGGMRQRIVIAIALACRPDVLICDEPTTALDVTIQAQIIDLLKSLQNEYHFTTIFITHDLGVVASIADKVAVMYAGEIVEYGTVEEVFYDPRHPYTWSLLSSLPQLADDKGDLYSIPGTPPSLYTDLKGDAFALRSDYAMQIDFEQKAPQFSVSETHWAKTWLLHEDAPKVEKPAVIANLHDKIREKMGFAHLAD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	43	CD2	20	6	16[O], 4[P],
LEU	43	CD1	4	6	4[O],
LEU	43	CG	13	6	9[O], 4[P],
GLU	46	OE1	1	6	1[O],
SER	47	OG	70	6	43[O], 3[N], 13[C], 11[P],
SER	49	OG	69	6	1[N], 8[C], 45[O], 15[P],
LYS	51	CG	65	6	44[O], 5[C], 1[N], 15[P],
LYS	51	CE	59	6	42[O], 1[N], 1[C], 15[P],
LYS	51	NZ	65	6	1[N], 5[C], 45[O], 14[P],
LYS	51	CD	52	6	14[P], 36[O], 1[N], 1[C],
SER	52	OG	102	6	15[P], 9[N], 25[C], 53[O],
VAL	53	CG1	82	6	32[O], 32[C], 12[N], 6[P],
VAL	53	CG2	160	6	12[P], 30[N], 60[C], 58[O],
LEU	54	CG	2	6	2[O],
THR	55	CG2	3	6	3[O],
THR	55	OG1	9	6	9[O],
LYS	56	CG	42	6	11[N], 13[C], 12[O], 6[P],
LYS	56	CD	77	6	6[P], 23[O], 25[C], 23[N],
LYS	56	NZ	137	6	30[N], 59[C], 39[O], 9[P],
LYS	56	CE	114	6	41[C], 29[N], 35[O], 9[P],
LEU	62	CG	3	6	2[N], 1[C],
LEU	62	CD1	11	6	6[N], 5[C],
LEU	62	CD2	2	6	2[N],
GLN	102	CG	16	6	11[O], 1[C], 4[P],
GLN	102	NE2	24	6	1[C], 17[O], 6[P],
GLN	102	OE1	25	6	6[P], 1[C], 18[O],
GLN	102	CD	23	6	6[P], 1[C], 16[O],
ASP	184	OD2	23	6	1[C], 1[N], 15[O], 6[P],
ASP	184	OD1	25	6	7[P], 16[O], 1[N], 1[C],
ASP	184	CG	17	6	12[O], 1[C], 4[P],
GLU	185	CG	16	6	4[P], 12[O],
GLU	185	OE1	30	6	22[O], 8[P],
GLU	185	CD	25	6	20[O], 5[P],
GLU	185	OE2	23	6	18[O], 5[P],
THR	188	OG1	4	6	3[O], 1[P],
ILE	216	CG2	43	6	10[P], 1[C], 1[N], 31[O],
ILE	216	CD1	27	6	21[O], 6[P],
ILE	216	CG1	17	6	12[O], 5[P],
HIS	218	CG	12	6	2[P], 10[O],
HIS	218	ND1	17	6	4[P], 12[O], 1[N],
HIS	218	NE2	25	6	6[P], 1[C], 1[N], 17[O],
HIS	218	CE1	23	6	5[P], 1[C], 1[N], 16[O],
HIS	218	CD2	16	6	12[O], 4[P],
MET	233	SD	34	6	25[O], 1[C], 8[P],
MET	233	CE	24	6	4[P], 18[O], 2[C],
MET	233	CG	6	6	6[O],
Total = 46


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