Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C5_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 C5_S1
Complex: BGP_B_4(4PBG) / Model_23(4PBG/B) = [5.2]	Download	553.32	25.86	MENLQVKALPKEFLLGTATAAYQVEGATRVDGKGINMWDVYLQENSPFLPDPASDFYYRYEEDIALAAEHGLQALRLSISWVRIFPDIDGDANVLAVHYYHRVFQSCLKHNVIPFVSLHHFDSPQKMLETGDWLNRENIDRFIRYARFCFQEFTEVKHWFTINELMSLAAGQYIGGQFPPNHHFQLSEAIQANHNMLLAHALAVLEFHQLGIEGKVGCIHALKPGYPIDGQKENILAAKRYDVYNNKFLLDGTFLGYYSEDTLFHLNQILEANNSSFIIEDGDLEIMKRAAPLNTMFVMNYYRSEFIREYKGENRQEFNSTGIKGQSSFKLNALGEFVKKPGIPTTDWDWNIYPQGLFDMLLRIKEEYPQHPVIYLTENGTALKEVKPEGENDIIDDSKRIRYIEQHLHKVLEARDRGVNIQGYFIWSLQDQFSWANGYNKRYGLFFVDYETQKRYIKKSALWVKGLKRN
Complex: CTS_B_6(2CBU) / Model_97(2CBU/B) = [4.7]	Download	418.80	29.12	MENLQVKALPKEFLLGTATAAYQVEGATRVDGKGINMWDVYLQENSPFLPDPASDFYYRYEEDIALAAEHGLQALRLSISWVRIFPDIDGDANVLAVHYYHRVFQSCLKHNVIPFVSLHHFDSPQKMLETGDWLNRENIDRFIRYARFCFQEFTEVKHWFTINELMSLAAGQYIGGQFPPNHHFQLSEAIQANHNMLLAHALAVLEFHQLGIEGKVGCIHALKPGYPIDGQKENILAAKRYDVYNNKFLLDGTFLGYYSEDTLFHLNQILEANNSSFIIEDGDLEIMKRAAPLNTMFVMNYYRSEFIREYKGENRQEFNSTGIKGQSSFKLNALGEFVKKPGIPTTDWDWNIYPQGLFDMLLRIKEEYPQHPVIYLTENGTALKEVKPEGENDIIDDSKRIRYIEQHLHKVLEARDRGVNIQGYFIWSLQDQFSWANGYNKRYGLFFVDYETQKRYIKKSALWVKGLKRN
Complex: GIM_A_4(2CES) / Model_94(2CES/A) = [4.6]	Download	420.09	23.63	MENLQVKALPKEFLLGTATAAYQVEGATRVDGKGINMWDVYLQENSPFLPDPASDFYYRYEEDIALAAEHGLQALRLSISWVRIFPDIDGDANVLAVHYYHRVFQSCLKHNVIPFVSLHHFDSPQKMLETGDWLNRENIDRFIRYARFCFQEFTEVKHWFTINELMSLAAGQYIGGQFPPNHHFQLSEAIQANHNMLLAHALAVLEFHQLGIEGKVGCIHALKPGYPIDGQKENILAAKRYDVYNNKFLLDGTFLGYYSEDTLFHLNQILEANNSSFIIEDGDLEIMKRAAPLNTMFVMNYYRSEFIREYKGENRQEFNSTGIKGQSSFKLNALGEFVKKPGIPTTDWDWNIYPQGLFDMLLRIKEEYPQHPVIYLTENGTALKEVKPEGENDIIDDSKRIRYIEQHLHKVLEARDRGVNIQGYFIWSLQDQFSWANGYNKRYGLFFVDYETQKRYIKKSALWVKGLKRN
Complex: NOY_A_4(2J75) / Model_91(2J75/A) = [4.4]	Download	365.47	26.12	MENLQVKALPKEFLLGTATAAYQVEGATRVDGKGINMWDVYLQENSPFLPDPASDFYYRYEEDIALAAEHGLQALRLSISWVRIFPDIDGDANVLAVHYYHRVFQSCLKHNVIPFVSLHHFDSPQKMLETGDWLNRENIDRFIRYARFCFQEFTEVKHWFTINELMSLAAGQYIGGQFPPNHHFQLSEAIQANHNMLLAHALAVLEFHQLGIEGKVGCIHALKPGYPIDGQKENILAAKRYDVYNNKFLLDGTFLGYYSEDTLFHLNQILEANNSSFIIEDGDLEIMKRAAPLNTMFVMNYYRSEFIREYKGENRQEFNSTGIKGQSSFKLNALGEFVKKPGIPTTDWDWNIYPQGLFDMLLRIKEEYPQHPVIYLTENGTALKEVKPEGENDIIDDSKRIRYIEQHLHKVLEARDRGVNIQGYFIWSLQDQFSWANGYNKRYGLFFVDYETQKRYIKKSALWVKGLKRN
Complex: BG6_A_3(4ZEP) / Model_11(4ZEP/A) = [4.4]	Download	543.60	28.70	MENLQVKALPKEFLLGTATAAYQVEGATRVDGKGINMWDVYLQENSPFLPDPASDFYYRYEEDIALAAEHGLQALRLSISWVRIFPDIDGDANVLAVHYYHRVFQSCLKHNVIPFVSLHHFDSPQKMLETGDWLNRENIDRFIRYARFCFQEFTEVKHWFTINELMSLAAGQYIGGQFPPNHHFQLSEAIQANHNMLLAHALAVLEFHQLGIEGKVGCIHALKPGYPIDGQKENILAAKRYDVYNNKFLLDGTFLGYYSEDTLFHLNQILEANNSSFIIEDGDLEIMKRAAPLNTMFVMNYYRSEFIREYKGENRQEFNSTGIKGQSSFKLNALGEFVKKPGIPTTDWDWNIYPQGLFDMLLRIKEEYPQHPVIYLTENGTALKEVKPEGENDIIDDSKRIRYIEQHLHKVLEARDRGVNIQGYFIWSLQDQFSWANGYNKRYGLFFVDYETQKRYIKKSALWVKGLKRN
Consensus [pKd Mean = 4.66]	-	460 (s=74)	26 (s=2)	MENLQVKALPKEFLLGTATAAYQVEGATRVDGKGINMWDVYLQENSPFLPDPASDFYYRYEEDIALAAEHGLQALRLSISWVRIFPDIDGDANVLAVHYYHRVFQSCLKHNVIPFVSLHHFDSPQKMLETGDWLNRENIDRFIRYARFCFQEFTEVKHWFTINELMSLAAGQYIGGQFPPNHHFQLSEAIQANHNMLLAHALAVLEFHQLGIEGKVGCIHALKPGYPIDGQKENILAAKRYDVYNNKFLLDGTFLGYYSEDTLFHLNQILEANNSSFIIEDGDLEIMKRAAPLNTMFVMNYYRSEFIREYKGENRQEFNSTGIKGQSSFKLNALGEFVKKPGIPTTDWDWNIYPQGLFDMLLRIKEEYPQHPVIYLTENGTALKEVKPEGENDIIDDSKRIRYIEQHLHKVLEARDRGVNIQGYFIWSLQDQFSWANGYNKRYGLFFVDYETQKRYIKKSALWVKGLKRN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	23	NE2	203	17	1[S], 1[P], 80[O], 12[N], 109[C],
GLN	23	OE1	205	17	2[P], 82[O], 1[S], 106[C], 14[N],
GLN	23	CD	198	17	1[S], 79[O], 2[P], 12[N], 104[C],
GLN	23	CG	122	17	71[C], 51[O],
TRP	38	CZ2	1	17	1[O],
TRP	38	CZ3	1	17	1[O],
ARG	76	CZ	75	17	32[O], 6[N], 37[C],
ARG	76	CD	4	17	4[O],
ARG	76	NE	13	17	13[O],
SER	117	OG	4	17	4[O],
HIS	120	CE1	167	17	92[C], 13[N], 62[O],
HIS	120	CD2	158	17	59[O], 86[C], 13[N],
HIS	120	CG	118	17	6[N], 63[C], 49[O],
HIS	120	NE2	184	17	1[S], 65[O], 13[N], 105[C],
HIS	120	ND1	133	17	53[O], 11[N], 69[C],
PHE	121	CD2	101	17	6[N], 50[C], 45[O],
PHE	121	CE1	142	17	55[O], 77[C], 10[N],
PHE	121	CE2	134	17	57[O], 1[P], 11[N], 65[C],
PHE	121	CZ	153	17	13[N], 83[C], 57[O],
PHE	121	CG	80	17	1[N], 41[C], 38[O],
PHE	121	CD1	112	17	50[O], 5[N], 57[C],
ASN	163	ND2	163	17	90[C], 13[N], 60[O],
ASN	163	OD1	151	17	48[O], 13[N], 90[C],
ASN	163	CG	148	17	88[C], 13[N], 47[O],
GLU	164	OE2	205	17	1[S], 78[O], 14[N], 112[C],
GLU	164	CD	201	17	1[S], 77[O], 14[N], 109[C],
GLU	164	OE1	205	17	1[S], 80[O], 1[P], 14[N], 109[C],
GLU	164	CG	156	17	50[O], 13[N], 93[C],
MET	166	SD	20	17	10[O], 1[N], 9[C],
MET	166	CE	34	17	19[C], 1[N], 14[O],
MET	166	CG	28	17	15[C], 1[N], 12[O],
SER	167	OG	91	17	31[O], 12[N], 48[C],
LEU	168	CD2	1	17	1[O],
ILE	174	CD1	1	17	1[O],
GLN	177	NE2	25	17	13[O], 12[C],
GLN	177	CG	7	17	3[O], 4[C],
GLN	177	OE1	12	17	4[C], 8[O],
GLN	177	CD	11	17	6[O], 5[C],
PHE	178	CZ	74	17	1[P], 29[O], 4[N], 40[C],
PHE	178	CE2	90	17	41[O], 48[C], 1[N],
PHE	178	CE1	16	17	1[P], 11[O], 4[C],
PHE	178	CD2	6	17	4[O], 2[C],
PHE	178	CD1	3	17	2[O], 1[C],
PHE	178	CG	2	17	2[C],
ILE	219	CD1	13	17	13[O],
ILE	219	CG1	2	17	2[O],
ILE	219	CG2	46	17	16[O], 8[N], 22[C],
LYS	223	CG	60	17	17[O], 12[N], 31[C],
LYS	223	CE	81	17	46[C], 13[N], 22[O],
LYS	223	CD	78	17	23[O], 42[C], 13[N],
LYS	223	NZ	87	17	25[O], 14[N], 48[C],
PRO	224	CD	4	17	2[N], 1[C], 1[O],
ASN	300	ND2	165	17	49[O], 103[C], 13[N],
ASN	300	CG	138	17	38[O], 13[N], 87[C],
ASN	300	OD1	98	17	25[O], 60[C], 13[N],
TYR	302	CG	156	17	40[O], 2[P], 1[S], 99[C], 14[N],
TYR	302	CZ	208	17	14[N], 110[C], 1[S], 2[P], 81[O],
TYR	302	CD2	180	17	14[N], 107[C], 1[S], 56[O], 2[P],
TYR	302	CD1	175	17	14[N], 106[C], 1[S], 52[O], 2[P],
TYR	302	CE2	199	17	14[N], 109[C], 1[S], 73[O], 2[P],
TYR	302	CE1	202	17	2[P], 75[O], 1[S], 110[C], 14[N],
ARG	303	CZ	6	17	3[O], 3[C],
ARG	303	NE	6	17	4[C], 2[O],
PHE	318	CE1	4	17	3[O], 1[P],
PHE	318	CD1	1	17	1[O],
PHE	318	CD2	1	17	1[O],
PHE	318	CZ	5	17	4[O], 1[P],
PHE	318	CE2	4	17	1[P], 3[O],
PHE	318	CG	1	17	1[O],
THR	346	OG1	1	17	1[O],
TRP	348	CZ3	70	17	30[O], 1[S], 38[C], 1[N],
TRP	348	CG	47	17	1[N], 23[C], 1[S], 20[O], 2[P],
TRP	348	CD2	72	17	38[C], 3[N], 1[P], 29[O], 1[S],
TRP	348	CE3	47	17	23[C], 1[N], 22[O], 1[S],
TRP	348	CE2	93	17	1[S], 35[O], 1[P], 6[N], 50[C],
TRP	348	NE1	90	17	6[N], 49[C], 1[S], 33[O], 1[P],
TRP	348	CZ2	95	17	54[C], 6[N], 34[O], 1[S],
TRP	348	CD1	59	17	3[N], 32[C], 1[S], 21[O], 2[P],
ASP	349	OD2	12	17	5[O], 7[C],
ASP	349	OD1	5	17	2[O], 3[C],
ASP	349	CG	5	17	3[C], 2[O],
TRP	350	NE1	60	17	1[S], 2[P], 29[O], 1[N], 27[C],
TRP	350	CD2	84	17	5[N], 43[C], 1[S], 33[O], 2[P],
TRP	350	CE3	100	17	1[S], 34[O], 2[P], 9[N], 54[C],
TRP	350	CZ3	162	17	55[O], 2[P], 1[S], 90[C], 14[N],
TRP	350	CE2	103	17	8[N], 54[C], 1[S], 2[P], 38[O],
TRP	350	CD1	28	17	8[C], 1[N], 2[P], 17[O],
TRP	350	CZ2	156	17	1[S], 2[P], 54[O], 14[N], 85[C],
TRP	350	CG	30	17	2[P], 17[O], 10[C], 1[N],
THR	377	OG1	2	17	2[O],
GLU	378	CD	198	17	76[O], 1[P], 1[S], 106[C], 14[N],
GLU	378	OE2	201	17	14[N], 106[C], 1[S], 79[O], 1[P],
GLU	378	OE1	203	17	1[P], 79[O], 1[S], 108[C], 14[N],
GLU	378	CG	187	17	13[N], 105[C], 1[S], 68[O],
LYS	384	NZ	15	17	8[O], 1[P], 6[C],
LYS	384	CD	10	17	6[O], 1[P], 3[C],
LYS	384	CE	13	17	5[C], 7[O], 1[P],
LYS	384	CG	8	17	1[P], 5[O], 2[C],
TRP	427	CE2	208	17	14[N], 108[C], 1[S], 2[P], 83[O],
TRP	427	CZ3	190	17	13[N], 105[C], 1[S], 71[O],
TRP	427	CD1	208	17	14[N], 108[C], 1[S], 83[O], 2[P],
TRP	427	CG	203	17	108[C], 14[N], 1[P], 79[O], 1[S],
TRP	427	CE3	196	17	14[N], 106[C], 1[S], 75[O],
TRP	427	CD2	203	17	14[N], 108[C], 1[S], 79[O], 1[P],
TRP	427	NE1	210	17	1[S], 2[P], 84[O], 14[N], 109[C],
TRP	427	CZ2	206	17	108[C], 14[N], 81[O], 2[P], 1[S],
SER	428	OG	49	17	25[C], 24[O],
GLN	432	OE1	52	17	31[C], 21[O],
GLN	432	CD	90	17	56[C], 33[O], 1[S],
GLN	432	NE2	140	17	1[S], 52[O], 6[N], 81[C],
GLN	432	CG	83	17	50[C], 33[O],
PHE	433	CE2	1	17	1[O],
PHE	433	CD2	2	17	2[O],
SER	434	OG	137	17	2[N], 72[C], 1[S], 2[P], 60[O],
TRP	435	NE1	215	17	14[N], 112[C], 1[S], 86[O], 2[P],
TRP	435	CD1	216	17	112[C], 14[N], 87[O], 2[P], 1[S],
TRP	435	CZ2	168	17	64[O], 12[N], 92[C],
TRP	435	CE2	204	17	107[C], 14[N], 81[O], 1[P], 1[S],
TRP	435	CZ3	74	17	34[O], 40[C],
TRP	435	CD2	194	17	103[C], 11[N], 78[O], 1[P], 1[S],
TRP	435	CG	207	17	1[S], 84[O], 2[P], 13[N], 107[C],
TRP	435	CE3	89	17	52[C], 37[O],
ASN	437	OD1	23	17	9[C], 2[P], 12[O],
ASN	437	ND2	54	17	30[O], 2[P], 1[S], 21[C],
ASN	437	CG	32	17	2[P], 22[O], 8[C],
LYS	441	NZ	26	17	10[C], 14[O], 2[P],
LYS	441	CE	21	17	2[P], 11[O], 8[C],
LYS	441	CG	26	17	1[N], 7[C], 16[O], 2[P],
LYS	441	CD	21	17	13[O], 2[P], 6[C],
TYR	443	CG	135	17	2[P], 46[O], 1[S], 79[C], 7[N],
TYR	443	CD2	139	17	7[N], 82[C], 1[S], 2[P], 47[O],
TYR	443	CE2	155	17	10[N], 89[C], 1[S], 2[P], 53[O],
TYR	443	CD1	161	17	2[P], 60[O], 1[S], 88[C], 10[N],
TYR	443	CE1	177	17	63[O], 2[P], 1[S], 100[C], 11[N],
TYR	443	CZ	168	17	60[O], 2[P], 1[S], 94[C], 11[N],
Total = 135


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