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: D0S_B_7(6BAB) / Model_22(6BAB/B) = [8.7]	Download	1423.29	13.27	MASTTTCTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSAAKSLLKKPDGVKESTESSNTTIEDEDVKARKQEIIKVTEQLIEAINNGDFEAYTKICDPGLTAFEPEALGNLVEGMDFHRFYFENALSKSNKPIHTIILNPHVHLVGDDAACIAYIRLTQYMDGSGMPKTMQSEETRVWHRRDGKWQNVHFHRSGSPTVPIKPPCIPNGKENFSGGTSLWQNI
Complex: 9EJ_A_3(5VLO) / Model_4(5VLO/A) = [8.7]	Download	1785.83	19.55	MASTTTCTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSAAKSLLKKPDGVKESTESSNTTIEDEDVKARKQEIIKVTEQLIEAINNGDFEAYTKICDPGLTAFEPEALGNLVEGMDFHRFYFENALSKSNKPIHTIILNPHVHLVGDDAACIAYIRLTQYMDGSGMPKTMQSEETRVWHRRDGKWQNVHFHRSGSPTVPIKPPCIPNGKENFSGGTSLWQNI
Complex: C2V_A_3(6AYW) / Model_5(6AYW/A) = [7.7]	Download	937.84	23.84	MASTTTCTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSAAKSLLKKPDGVKESTESSNTTIEDEDVKARKQEIIKVTEQLIEAINNGDFEAYTKICDPGLTAFEPEALGNLVEGMDFHRFYFENALSKSNKPIHTIILNPHVHLVGDDAACIAYIRLTQYMDGSGMPKTMQSEETRVWHRRDGKWQNVHFHRSGSPTVPIKPPCIPNGKENFSGGTSLWQNI
Complex: GVD_B_8(2VN9) / Model_24(2VN9/B) = [7.1]	Download	1046.40	13.70	MASTTTCTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSAAKSLLKKPDGVKESTESSNTTIEDEDVKARKQEIIKVTEQLIEAINNGDFEAYTKICDPGLTAFEPEALGNLVEGMDFHRFYFENALSKSNKPIHTIILNPHVHLVGDDAACIAYIRLTQYMDGSGMPKTMQSEETRVWHRRDGKWQNVHFHRSGSPTVPIKPPCIPNGKENFSGGTSLWQNI
Complex: DRN_A_2(2V7O) / Model_8(2V7O/A) = [6.7]	Download	1561.34	19.92	MASTTTCTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSAAKSLLKKPDGVKESTESSNTTIEDEDVKARKQEIIKVTEQLIEAINNGDFEAYTKICDPGLTAFEPEALGNLVEGMDFHRFYFENALSKSNKPIHTIILNPHVHLVGDDAACIAYIRLTQYMDGSGMPKTMQSEETRVWHRRDGKWQNVHFHRSGSPTVPIKPPCIPNGKENFSGGTSLWQNI
Consensus [pKd Mean = 7.78]	-	1350 (s=316)	18 (s=4)	MASTTTCTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSAAKSLLKKPDGVKESTESSNTTIEDEDVKARKQEIIKVTEQLIEAINNGDFEAYTKICDPGLTAFEPEALGNLVEGMDFHRFYFENALSKSNKPIHTIILNPHVHLVGDDAACIAYIRLTQYMDGSGMPKTMQSEETRVWHRRDGKWQNVHFHRSGSPTVPIKPPCIPNGKENFSGGTSLWQNI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	18	CG	10	13	9[C], 1[N],
GLU	18	OE1	6	13	4[C], 1[S], 1[O],
GLU	18	OE2	25	13	19[C], 3[O], 3[N],
GLU	18	CD	11	13	1[O], 1[N], 9[C],
GLU	19	CD	3	13	2[O], 1[F],
GLU	19	OE2	9	13	1[F], 3[O], 5[C],
GLU	19	CG	15	13	5[O], 1[F], 9[C],
LEU	20	CD2	207	13	1[S], 132[C], 1[F], 56[N], 17[O],
LEU	20	CD1	264	13	64[N], 20[O], 1[F], 5[S], 174[C],
LEU	20	CG	245	13	2[S], 160[C], 1[F], 64[N], 18[O],
LYS	22	CD	3	13	2[O], 1[C],
LYS	22	CG	27	13	13[O], 1[P], 1[N], 12[C],
PHE	25	CD1	5	13	2[P], 3[O],
PHE	25	CE1	1	13	1[O],
PHE	25	CE2	1	13	1[O],
PHE	25	CG	5	13	2[P], 3[O],
PHE	25	CD2	3	13	2[O], 1[N],
SER	26	OG	93	13	37[C], 4[S], 1[F], 34[O], 9[N], 8[P],
VAL	27	CG1	3	13	2[C], 1[O],
VAL	27	CG2	5	13	2[C], 3[O],
VAL	28	CG2	314	13	6[S], 194[C], 7[P], 59[N], 45[O], 3[F],
VAL	28	CG1	323	13	5[S], 206[C], 5[P], 66[N], 38[O], 3[F],
ARG	30	CD	31	13	7[N], 2[O], 1[S], 21[C],
ARG	30	CG	41	13	13[N], 4[O], 1[S], 23[C],
ARG	30	CZ	8	13	1[S], 4[C], 1[N], 2[O],
ARG	30	NE	13	13	1[O], 1[N], 11[C],
LYS	43	CE	135	13	5[S], 72[C], 2[F], 14[N], 8[P], 34[O],
LYS	43	CG	148	13	5[S], 85[C], 2[F], 17[N], 7[P], 32[O],
LYS	43	CD	156	13	86[C], 5[S], 35[O], 8[P], 20[N], 2[F],
LYS	43	NZ	130	13	15[N], 8[P], 33[O], 2[F], 5[S], 67[C],
ILE	45	CG2	1	13	1[O],
ILE	45	CG1	13	13	9[O], 1[N], 3[P],
ILE	45	CD1	16	13	11[O], 4[P], 1[N],
GLU	61	OE2	78	13	4[S], 36[C], 1[F], 5[N], 7[P], 25[O],
GLU	61	OE1	35	13	11[C], 15[O], 3[N], 6[P],
GLU	61	CD	38	13	14[C], 1[S], 14[O], 6[P], 3[N],
GLU	61	CG	21	13	3[N], 2[P], 7[O], 9[C],
CYS	65	SG	23	13	2[N], 5[O], 16[C],
VAL	74	CG2	168	13	5[S], 104[C], 46[N], 11[O], 2[F],
VAL	74	CG1	175	13	111[C], 5[S], 2[F], 11[O], 46[N],
LEU	76	CD1	10	13	2[O], 8[C],
LEU	88	CG	12	13	11[C], 1[O],
LEU	88	CD1	26	13	1[F], 3[N], 6[O], 16[C],
PHE	90	CD2	142	13	84[C], 5[S], 1[F], 16[O], 33[N], 3[P],
PHE	90	CE2	125	13	1[F], 3[P], 24[N], 16[O], 5[S], 76[C],
PHE	90	CE1	128	13	82[C], 5[S], 14[O], 1[P], 25[N], 1[F],
PHE	90	CG	154	13	5[S], 94[C], 1[P], 38[N], 15[O], 1[F],
PHE	90	CZ	122	13	1[F], 3[P], 22[N], 18[O], 5[S], 73[C],
PHE	90	CD1	149	13	1[F], 1[P], 36[N], 13[O], 5[S], 93[C],
ASP	91	OD1	9	13	7[N], 2[C],
ASP	91	CG	22	13	10[C], 11[N], 1[O],
ASP	91	OD2	8	13	4[C], 4[N],
LEU	92	CG	145	13	4[O], 45[N], 95[C], 1[S],
LEU	92	CD1	189	13	2[S], 123[C], 1[F], 56[N], 7[O],
LEU	92	CD2	98	13	60[C], 34[N], 4[O],
VAL	93	CG2	228	13	2[S], 158[C], 59[N], 8[O], 1[F],
VAL	93	CG1	155	13	99[C], 1[S], 6[O], 49[N],
THR	94	CG2	68	13	43[C], 4[O], 21[N],
THR	94	OG1	35	13	9[N], 4[O], 22[C],
GLU	97	OE2	139	13	86[C], 3[F], 27[N], 3[P], 20[O],
GLU	97	CD	140	13	2[F], 20[O], 28[N], 89[C], 1[S],
GLU	97	CG	154	13	20[O], 29[N], 2[F], 102[C], 1[S],
GLU	97	OE1	100	13	22[N], 11[O], 1[S], 66[C],
PHE	99	CD2	1	13	1[C],
GLU	100	CG	20	13	2[N], 4[O], 14[C],
GLU	100	OE2	13	13	6[C], 1[S], 3[O], 3[N],
GLU	100	CD	15	13	8[C], 3[N], 4[O],
GLU	100	OE1	19	13	6[O], 3[N], 9[C], 1[S],
HIS	134	NE2	9	13	1[C], 6[O], 2[N],
HIS	134	CE1	3	13	2[O], 1[N],
ASP	136	CG	13	13	9[O], 3[P], 1[N],
ASP	136	OD1	5	13	4[O], 1[P],
ASP	136	OD2	34	13	8[P], 5[N], 17[O], 4[C],
LYS	138	CG	22	13	1[F], 5[N], 4[O], 12[C],
LYS	138	NZ	45	13	6[N], 3[P], 14[O], 1[F], 1[S], 20[C],
LYS	138	CD	20	13	5[N], 6[O], 9[C],
LYS	138	CE	50	13	25[C], 1[S], 14[O], 5[N], 4[P], 1[F],
GLU	140	OE1	21	13	1[S], 13[C], 3[N], 4[O],
GLU	140	CG	64	13	39[C], 1[S], 2[F], 14[O], 8[N],
GLU	140	CD	27	13	6[N], 4[O], 1[S], 16[C],
GLU	140	OE2	13	13	7[C], 1[S], 3[O], 2[N],
ASN	141	ND2	82	13	7[P], 8[N], 23[O], 1[F], 1[S], 42[C],
ASN	141	CG	118	13	65[C], 5[S], 26[O], 7[P], 14[N], 1[F],
ASN	141	OD1	159	13	4[S], 90[C], 7[P], 22[N], 34[O], 2[F],
LEU	143	CD2	304	13	66[N], 3[P], 29[O], 3[F], 6[S], 197[C],
LEU	143	CG	302	13	195[C], 6[S], 29[O], 3[P], 66[N], 3[F],
LEU	143	CD1	319	13	3[F], 3[P], 68[N], 32[O], 6[S], 207[C],
LYS	147	NZ	16	13	14[C], 1[O], 1[N],
LYS	147	CE	8	13	1[O], 7[C],
LYS	147	CD	3	13	1[O], 2[C],
LYS	147	CG	4	13	1[O], 3[C],
LYS	154	CD	15	13	7[N], 2[O], 6[C],
LYS	154	CG	13	13	6[N], 7[C],
LYS	154	NZ	4	13	4[N],
LEU	155	CD1	1	13	1[O],
ASP	157	CG	178	13	3[F], 38[O], 8[P], 20[N], 103[C], 6[S],
ASP	157	OD1	151	13	15[N], 8[P], 34[O], 3[F], 5[S], 86[C],
ASP	157	OD2	179	13	3[F], 8[P], 18[N], 38[O], 6[S], 106[C],
PHE	158	CE1	12	13	9[C], 1[O], 2[N],
PHE	158	CZ	1	13	1[C],
PHE	158	CD2	1	13	1[C],
PHE	158	CG	14	13	2[N], 2[O], 10[C],
PHE	158	CD1	31	13	7[O], 2[N], 22[C],
LEU	160	CD1	4	13	2[O], 1[P], 1[N],
LEU	160	CG	6	13	4[O], 1[P], 1[N],
LEU	160	CD2	2	13	1[N], 1[O],
THR	177	OG1	5	13	1[P], 4[O],
LYS	299	CE	2	13	2[C],
LYS	299	NZ	3	13	1[N], 2[C],
LYS	301	CE	1	13	1[C],
Total = 110


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