Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C9_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 C9_S1
Complex: HTL_A_3(3AHH) / Model_8(3AHH/A) = [6.8]	Download	1343.04	6.25	MDYSSKEYFDKMTAWWRAANYLSVGQLYLKDNPLLRRTLKPEDVKKHPIGHWGTIPGQNFIYVHLNRVINKYDLNMFYIEGPGHGGQVMVSNAYLDGSYTEIYPEVTEDETGMQKLFKRFSFPGGIASHAAPETPGSIHEGGELGYSLSHAVGAVLDNPEVISAVVIGDGEAETGPLAGSWFSNVFINPVIDGAVLPILHLNGAKIANPTILARKSDGELANYFNGLGWEPFFIEGNDSEKLNPVMAEKMDQAIEKIKSIQKEARLKTATDVVMPKWPVLIVRTPKGWTGPKEWDGEPIEGTFRAHQVPIPVDQEHMDHADALLRWLKSYEPEKLFDAQGRILEEIREIAPTGDQRMAKNPITNGGIDPRPLIMPDWKKYTLQFEKPGSVKAEDMTELGKFVREIIEKNPENFRIFGPDETKSNRLNQVFKTTNRQWMEKIEPENDEWLSPSGRVIDSQLSEHQDEGFLEGYVLTGRHGFLQVTNHSCEWLTLC
Complex: THD_A_3(3AHE) / Model_3(3AHE/A) = [6.4]	Download	1188.12	6.25	MDYSSKEYFDKMTAWWRAANYLSVGQLYLKDNPLLRRTLKPEDVKKHPIGHWGTIPGQNFIYVHLNRVINKYDLNMFYIEGPGHGGQVMVSNAYLDGSYTEIYPEVTEDETGMQKLFKRFSFPGGIASHAAPETPGSIHEGGELGYSLSHAVGAVLDNPEVISAVVIGDGEAETGPLAGSWFSNVFINPVIDGAVLPILHLNGAKIANPTILARKSDGELANYFNGLGWEPFFIEGNDSEKLNPVMAEKMDQAIEKIKSIQKEARLKTATDVVMPKWPVLIVRTPKGWTGPKEWDGEPIEGTFRAHQVPIPVDQEHMDHADALLRWLKSYEPEKLFDAQGRILEEIREIAPTGDQRMAKNPITNGGIDPRPLIMPDWKKYTLQFEKPGSVKAEDMTELGKFVREIIEKNPENFRIFGPDETKSNRLNQVFKTTNRQWMEKIEPENDEWLSPSGRVIDSQLSEHQDEGFLEGYVLTGRHGFLQVTNHSCEWLTLC
Complex: TPP_A_2(3AHF) / Model_4(3AHF/A) = [5.7]	Download	1343.90	1.12	MDYSSKEYFDKMTAWWRAANYLSVGQLYLKDNPLLRRTLKPEDVKKHPIGHWGTIPGQNFIYVHLNRVINKYDLNMFYIEGPGHGGQVMVSNAYLDGSYTEIYPEVTEDETGMQKLFKRFSFPGGIASHAAPETPGSIHEGGELGYSLSHAVGAVLDNPEVISAVVIGDGEAETGPLAGSWFSNVFINPVIDGAVLPILHLNGAKIANPTILARKSDGELANYFNGLGWEPFFIEGNDSEKLNPVMAEKMDQAIEKIKSIQKEARLKTATDVVMPKWPVLIVRTPKGWTGPKEWDGEPIEGTFRAHQVPIPVDQEHMDHADALLRWLKSYEPEKLFDAQGRILEEIREIAPTGDQRMAKNPITNGGIDPRPLIMPDWKKYTLQFEKPGSVKAEDMTELGKFVREIIEKNPENFRIFGPDETKSNRLNQVFKTTNRQWMEKIEPENDEWLSPSGRVIDSQLSEHQDEGFLEGYVLTGRHGFLQVTNHSCEWLTLC
Complex: HTD_A_3(3AHG) / Model_7(3AHG/A) = [5.5]	Download	1109.15	1.12	MDYSSKEYFDKMTAWWRAANYLSVGQLYLKDNPLLRRTLKPEDVKKHPIGHWGTIPGQNFIYVHLNRVINKYDLNMFYIEGPGHGGQVMVSNAYLDGSYTEIYPEVTEDETGMQKLFKRFSFPGGIASHAAPETPGSIHEGGELGYSLSHAVGAVLDNPEVISAVVIGDGEAETGPLAGSWFSNVFINPVIDGAVLPILHLNGAKIANPTILARKSDGELANYFNGLGWEPFFIEGNDSEKLNPVMAEKMDQAIEKIKSIQKEARLKTATDVVMPKWPVLIVRTPKGWTGPKEWDGEPIEGTFRAHQVPIPVDQEHMDHADALLRWLKSYEPEKLFDAQGRILEEIREIAPTGDQRMAKNPITNGGIDPRPLIMPDWKKYTLQFEKPGSVKAEDMTELGKFVREIIEKNPENFRIFGPDETKSNRLNQVFKTTNRQWMEKIEPENDEWLSPSGRVIDSQLSEHQDEGFLEGYVLTGRHGFLQVTNHSCEWLTLC
Complex: EDO_A_12(3AHH) / Model_8(3AHH/A) = [3.1]	Download	396.46	8.12	MDYSSKEYFDKMTAWWRAANYLSVGQLYLKDNPLLRRTLKPEDVKKHPIGHWGTIPGQNFIYVHLNRVINKYDLNMFYIEGPGHGGQVMVSNAYLDGSYTEIYPEVTEDETGMQKLFKRFSFPGGIASHAAPETPGSIHEGGELGYSLSHAVGAVLDNPEVISAVVIGDGEAETGPLAGSWFSNVFINPVIDGAVLPILHLNGAKIANPTILARKSDGELANYFNGLGWEPFFIEGNDSEKLNPVMAEKMDQAIEKIKSIQKEARLKTATDVVMPKWPVLIVRTPKGWTGPKEWDGEPIEGTFRAHQVPIPVDQEHMDHADALLRWLKSYEPEKLFDAQGRILEEIREIAPTGDQRMAKNPITNGGIDPRPLIMPDWKKYTLQFEKPGSVKAEDMTELGKFVREIIEKNPENFRIFGPDETKSNRLNQVFKTTNRQWMEKIEPENDEWLSPSGRVIDSQLSEHQDEGFLEGYVLTGRHGFLQVTNHSCEWLTLC
Consensus [pKd Mean = 5.50]	-	1076 (s=351)	4 (s=2)	MDYSSKEYFDKMTAWWRAANYLSVGQLYLKDNPLLRRTLKPEDVKKHPIGHWGTIPGQNFIYVHLNRVINKYDLNMFYIEGPGHGGQVMVSNAYLDGSYTEIYPEVTEDETGMQKLFKRFSFPGGIASHAAPETPGSIHEGGELGYSLSHAVGAVLDNPEVISAVVIGDGEAETGPLAGSWFSNVFINPVIDGAVLPILHLNGAKIANPTILARKSDGELANYFNGLGWEPFFIEGNDSEKLNPVMAEKMDQAIEKIKSIQKEARLKTATDVVMPKWPVLIVRTPKGWTGPKEWDGEPIEGTFRAHQVPIPVDQEHMDHADALLRWLKSYEPEKLFDAQGRILEEIREIAPTGDQRMAKNPITNGGIDPRPLIMPDWKKYTLQFEKPGSVKAEDMTELGKFVREIIEKNPENFRIFGPDETKSNRLNQVFKTTNRQWMEKIEPENDEWLSPSGRVIDSQLSEHQDEGFLEGYVLTGRHGFLQVTNHSCEWLTLC

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	51	CE1	31	5	16[C], 4[S], 7[O], 4[N],
HIS	51	CG	26	5	9[O], 13[C], 4[S],
HIS	51	ND1	27	5	1[N], 9[O], 4[S], 13[C],
HIS	51	NE2	38	5	5[N], 4[S], 21[C], 8[O],
HIS	51	CD2	40	5	3[N], 9[O], 22[C], 2[P], 4[S],
THR	54	OG1	40	5	8[P], 4[C], 28[O],
THR	54	CG2	36	5	25[O], 2[C], 8[P], 1[S],
ILE	55	CG1	4	5	4[O],
GLN	58	OE1	4	5	4[O],
GLN	58	CG	11	5	7[O], 4[P],
GLN	58	CD	6	5	1[P], 5[O],
GLN	58	NE2	16	5	12[O], 4[P],
PRO	82	CG	40	5	8[P], 4[C], 28[O],
PRO	82	CD	35	5	2[C], 8[P], 25[O],
HIS	84	CE1	96	5	10[N], 32[O], 4[S], 8[P], 42[C],
HIS	84	CG	81	5	32[C], 8[P], 4[S], 29[O], 8[N],
HIS	84	ND1	98	5	8[P], 4[S], 42[C], 32[O], 12[N],
HIS	84	CD2	78	5	8[N], 32[O], 4[S], 8[P], 26[C],
HIS	84	NE2	82	5	8[N], 32[O], 30[C], 4[S], 8[P],
SER	128	OG	4	5	1[O], 3[C],
HIS	129	CD2	19	5	9[C], 3[S], 3[O], 4[N],
HIS	129	CG	10	5	3[N], 4[C], 3[O],
HIS	129	ND1	16	5	2[N], 4[O], 9[C], 1[S],
HIS	129	CE1	28	5	5[O], 4[S], 12[C], 7[N],
HIS	129	NE2	36	5	9[N], 5[O], 18[C], 4[S],
GLU	140	CG	1	5	1[O],
GLU	143	OE2	24	5	13[C], 11[N],
GLU	143	CD	32	5	12[N], 20[C],
GLU	143	OE1	19	5	11[C], 8[N],
GLU	143	CG	35	5	12[N], 1[O], 22[C],
LEU	144	CD2	107	5	16[N], 52[C], 8[P], 4[S], 27[O],
LEU	144	CG	96	5	19[O], 52[C], 4[S], 5[P], 16[N],
LEU	144	CD1	112	5	16[N], 31[O], 53[C], 4[S], 8[P],
TYR	146	CZ	12	5	8[C], 4[N],
TYR	146	CD2	6	5	4[C], 2[N],
TYR	146	CG	4	5	4[C],
TYR	146	CD1	4	5	4[C],
TYR	146	CE1	4	5	4[C],
TYR	146	CE2	12	5	8[C], 4[N],
VAL	166	CG1	4	5	4[O],
ILE	167	CG2	4	5	4[O],
ASP	169	OD2	32	5	8[P], 24[O],
ASP	169	CG	40	5	28[O], 4[C], 8[P],
ASP	169	OD1	44	5	8[P], 8[C], 28[O],
GLU	171	CD	16	5	8[O], 3[C], 4[P], 1[N],
GLU	171	OE2	9	5	1[C], 4[O], 4[N],
GLU	171	CG	34	5	16[O], 4[P], 10[C], 4[N],
GLU	171	OE1	27	5	19[O], 4[P], 4[C],
GLU	173	OE2	14	5	10[O], 4[P],
GLU	173	OE1	11	5	4[C], 7[O],
GLU	173	CD	12	5	1[P], 11[O],
GLU	173	CG	8	5	8[O],
THR	174	CG2	43	5	12[N], 27[C], 4[O],
THR	174	OG1	16	5	8[N], 8[C],
PRO	176	CD	4	5	4[C],
PRO	176	CG	4	5	4[C],
LEU	199	CD1	7	5	7[O],
HIS	200	CG	32	5	24[O], 8[P],
HIS	200	CD2	32	5	8[P], 24[O],
HIS	200	ND1	27	5	7[P], 20[O],
HIS	200	CE1	24	5	4[P], 20[O],
HIS	200	NE2	28	5	8[P], 20[O],
LEU	201	CD1	1	5	1[O],
LEU	201	CD2	2	5	2[O],
ASN	202	ND2	40	5	28[O], 4[C], 8[P],
ASN	202	CG	37	5	1[C], 8[P], 28[O],
ASN	202	OD1	40	5	28[O], 4[C], 8[P],
LYS	205	NZ	13	5	8[O], 5[C],
LYS	205	CE	32	5	8[O], 4[P], 20[C],
LYS	205	CD	46	5	20[O], 4[P], 20[C], 2[N],
LYS	205	CG	53	5	21[O], 20[C], 4[S], 8[P],
ILE	206	CG2	46	5	4[S], 32[C], 6[O], 4[N],
ILE	206	CG1	95	5	29[O], 4[S], 8[P], 46[C], 8[N],
ILE	206	CD1	75	5	46[C], 1[P], 4[S], 10[O], 14[N],
ASN	208	ND2	2	5	2[C],
THR	210	CG2	40	5	24[O], 8[C], 8[P],
THR	210	OG1	20	5	16[O], 4[P],
LYS	286	CE	50	5	28[O], 2[S], 8[P], 12[C],
LYS	286	NZ	57	5	16[C], 8[P], 4[S], 29[O],
LYS	286	CG	32	5	8[P], 24[O],
LYS	286	CD	42	5	7[C], 8[P], 27[O],
HIS	306	CE1	86	5	7[N], 34[C], 8[P], 4[S], 33[O],
HIS	306	ND1	76	5	4[N], 30[C], 4[S], 8[P], 30[O],
HIS	306	NE2	88	5	33[O], 4[S], 8[P], 35[C], 8[N],
HIS	306	CD2	74	5	4[N], 24[O], 34[C], 4[S], 8[P],
HIS	306	CG	72	5	4[N], 8[P], 4[S], 30[C], 26[O],
GLN	307	NE2	5	5	2[C], 1[S], 2[O],
GLN	307	OE1	22	5	1[N], 13[C], 4[S], 4[O],
GLN	307	CD	7	5	4[C], 1[S], 2[O],
GLN	307	CG	5	5	3[C], 2[O],
Total = 90


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