Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: UPG_A_3(1UQU) / Model_5(1UQU/A) = [8.4]	Download	1361.53	22.42	MSKLIVLSNRISMPSGKASAGGLAVAVQDALNDSNGIWLGWNGQQITDTEAPEFDQAYSHGIDYITCPLTHQQYAQYYCGFANKVLWPAMHDRDDLIEYNAEEYNTYQKVNRLFAEKLQQIAQPDDLIWVHDYHFFSVARHCRELGMQNKIGFFLHIPFASLNIWRKIPVALQLVQDLCQYDVIGLQTQTDQNTCMQTCMGLLEAQKILSDRISYKKRQILIKSYPIGVQPELIQRQAQQAFHTPYVFNFEDIPRQKTIIGVDRIDYSKGLLERFNAFATFLETNPEYHGLVRHLQVATPSRTDIPAYQRLYQRFKAKLELINEEFAHEDWRPIDCCFDTVQHDSLMHIYRRSDICWISSLRDGMNLVAKEYIAAQDPENPGVLILSKYAGAAEQMTQALIVDPLDRAAMMDSLKTALEMSKAERINRYEQLIEGLAATDLSDWRNNFLKDLENSPTFTKSKLSLQEKYQPTYHAL
Complex: U2F_B_4(1UQT) / Model_34(1UQT/B) = [8.1]	Download	1201.78	23.19	MSKLIVLSNRISMPSGKASAGGLAVAVQDALNDSNGIWLGWNGQQITDTEAPEFDQAYSHGIDYITCPLTHQQYAQYYCGFANKVLWPAMHDRDDLIEYNAEEYNTYQKVNRLFAEKLQQIAQPDDLIWVHDYHFFSVARHCRELGMQNKIGFFLHIPFASLNIWRKIPVALQLVQDLCQYDVIGLQTQTDQNTCMQTCMGLLEAQKILSDRISYKKRQILIKSYPIGVQPELIQRQAQQAFHTPYVFNFEDIPRQKTIIGVDRIDYSKGLLERFNAFATFLETNPEYHGLVRHLQVATPSRTDIPAYQRLYQRFKAKLELINEEFAHEDWRPIDCCFDTVQHDSLMHIYRRSDICWISSLRDGMNLVAKEYIAAQDPENPGVLILSKYAGAAEQMTQALIVDPLDRAAMMDSLKTALEMSKAERINRYEQLIEGLAATDLSDWRNNFLKDLENSPTFTKSKLSLQEKYQPTYHAL
Complex: ADP_A_2(5JIO) / Model_44(5JIO/A) = [6.5]	Download	1082.81	21.50	MSKLIVLSNRISMPSGKASAGGLAVAVQDALNDSNGIWLGWNGQQITDTEAPEFDQAYSHGIDYITCPLTHQQYAQYYCGFANKVLWPAMHDRDDLIEYNAEEYNTYQKVNRLFAEKLQQIAQPDDLIWVHDYHFFSVARHCRELGMQNKIGFFLHIPFASLNIWRKIPVALQLVQDLCQYDVIGLQTQTDQNTCMQTCMGLLEAQKILSDRISYKKRQILIKSYPIGVQPELIQRQAQQAFHTPYVFNFEDIPRQKTIIGVDRIDYSKGLLERFNAFATFLETNPEYHGLVRHLQVATPSRTDIPAYQRLYQRFKAKLELINEEFAHEDWRPIDCCFDTVQHDSLMHIYRRSDICWISSLRDGMNLVAKEYIAAQDPENPGVLILSKYAGAAEQMTQALIVDPLDRAAMMDSLKTALEMSKAERINRYEQLIEGLAATDLSDWRNNFLKDLENSPTFTKSKLSLQEKYQPTYHAL
Complex: UDP_A_3(5HVM) / Model_13(5HVM/A) = [5.3]	Download	1412.20	17.93	MSKLIVLSNRISMPSGKASAGGLAVAVQDALNDSNGIWLGWNGQQITDTEAPEFDQAYSHGIDYITCPLTHQQYAQYYCGFANKVLWPAMHDRDDLIEYNAEEYNTYQKVNRLFAEKLQQIAQPDDLIWVHDYHFFSVARHCRELGMQNKIGFFLHIPFASLNIWRKIPVALQLVQDLCQYDVIGLQTQTDQNTCMQTCMGLLEAQKILSDRISYKKRQILIKSYPIGVQPELIQRQAQQAFHTPYVFNFEDIPRQKTIIGVDRIDYSKGLLERFNAFATFLETNPEYHGLVRHLQVATPSRTDIPAYQRLYQRFKAKLELINEEFAHEDWRPIDCCFDTVQHDSLMHIYRRSDICWISSLRDGMNLVAKEYIAAQDPENPGVLILSKYAGAAEQMTQALIVDPLDRAAMMDSLKTALEMSKAERINRYEQLIEGLAATDLSDWRNNFLKDLENSPTFTKSKLSLQEKYQPTYHAL
Consensus [pKd Mean = 7.08]	-	1264 (s=130)	21 (s=2)	MSKLIVLSNRISMPSGKASAGGLAVAVQDALNDSNGIWLGWNGQQITDTEAPEFDQAYSHGIDYITCPLTHQQYAQYYCGFANKVLWPAMHDRDDLIEYNAEEYNTYQKVNRLFAEKLQQIAQPDDLIWVHDYHFFSVARHCRELGMQNKIGFFLHIPFASLNIWRKIPVALQLVQDLCQYDVIGLQTQTDQNTCMQTCMGLLEAQKILSDRISYKKRQILIKSYPIGVQPELIQRQAQQAFHTPYVFNFEDIPRQKTIIGVDRIDYSKGLLERFNAFATFLETNPEYHGLVRHLQVATPSRTDIPAYQRLYQRFKAKLELINEEFAHEDWRPIDCCFDTVQHDSLMHIYRRSDICWISSLRDGMNLVAKEYIAAQDPENPGVLILSKYAGAAEQMTQALIVDPLDRAAMMDSLKTALEMSKAERINRYEQLIEGLAATDLSDWRNNFLKDLENSPTFTKSKLSLQEKYQPTYHAL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	23	CD2	9	4	5[C], 4[O],
LEU	23	CG	9	4	5[O], 4[C],
LEU	23	CD1	8	4	4[O], 4[C],
VAL	25	CG2	20	4	2[P], 2[N], 7[C], 9[O],
VAL	25	CG1	13	4	1[N], 5[C], 1[P], 6[O],
TRP	87	CE2	17	4	1[F], 8[O], 4[C], 4[P],
TRP	87	CZ3	36	4	21[O], 10[C], 4[P], 1[F],
TRP	87	CD2	10	4	4[C], 5[O], 1[F],
TRP	87	CD1	2	4	1[F], 1[O],
TRP	87	NE1	6	4	1[F], 5[O],
TRP	87	CZ2	32	4	21[O], 4[P], 6[C], 1[F],
TRP	87	CE3	22	4	6[C], 3[P], 12[O], 1[F],
TRP	87	CG	2	4	1[F], 1[O],
HIS	91	CD2	12	4	1[F], 7[O], 4[C],
HIS	91	CG	3	4	1[O], 1[C], 1[F],
HIS	91	ND1	4	4	2[C], 1[O], 1[F],
HIS	91	CE1	14	4	7[O], 6[C], 1[F],
HIS	91	NE2	20	4	1[F], 8[C], 1[P], 10[O],
HIS	131	ND1	2	4	2[O],
ASP	132	OD2	23	4	1[F], 10[O], 12[C],
ASP	132	OD1	15	4	9[C], 5[O], 1[F],
ASP	132	CG	15	4	6[O], 8[C], 1[F],
TYR	133	CE1	9	4	4[C], 4[O], 1[F],
TYR	133	CZ	4	4	2[C], 1[O], 1[F],
TYR	133	CD1	6	4	1[F], 1[O], 4[C],
PHE	154	CD2	2	4	2[O],
PHE	154	CG	2	4	2[O],
PHE	154	CE2	2	4	2[O],
PHE	154	CZ	5	4	2[O], 3[C],
PHE	154	CE1	11	4	6[C], 5[O],
PHE	154	CD1	4	4	2[C], 2[O],
HIS	156	NE2	11	4	4[O], 7[C],
HIS	156	CG	25	4	1[F], 12[O], 12[C],
HIS	156	ND1	27	4	14[O], 12[C], 1[F],
HIS	156	CD2	16	4	5[O], 11[C],
HIS	156	CE1	19	4	7[O], 12[C],
ILE	157	CG1	12	4	5[O], 6[C], 1[F],
ILE	157	CG2	33	4	17[O], 3[P], 12[C], 1[F],
ILE	157	CD1	5	4	1[F], 1[O], 3[C],
PRO	158	CG	8	4	4[C], 3[O], 1[F],
PRO	158	CD	12	4	8[C], 3[O], 1[F],
GLN	187	NE2	22	4	1[F], 11[C], 10[O],
GLN	187	CD	23	4	1[F], 12[C], 10[O],
GLN	187	OE1	22	4	11[O], 11[C],
GLN	187	CG	19	4	9[O], 10[C],
ILE	227	CG2	29	4	3[P], 12[C], 14[O],
ILE	227	CG1	13	4	6[C], 7[O],
ILE	227	CD1	19	4	10[O], 9[C],
VAL	229	CG1	15	4	11[O], 1[P], 3[C],
ILE	234	CD1	7	4	7[O],
VAL	262	CG1	72	4	11[N], 37[C], 24[O],
VAL	262	CG2	53	4	10[N], 31[C], 12[O],
ASP	263	OD1	22	4	12[O], 2[P], 7[C], 1[N],
ASP	263	OD2	10	4	4[O], 4[C], 2[N],
ASP	263	CG	28	4	3[N], 10[C], 3[P], 12[O],
ARG	264	CD	72	4	8[P], 26[C], 6[N], 31[O], 1[F],
ARG	264	NE	72	4	1[F], 36[O], 8[P], 3[N], 24[C],
ARG	264	CZ	56	4	1[F], 33[O], 8[P], 14[C],
ARG	264	CG	89	4	33[O], 8[P], 38[C], 10[N],
ILE	265	CD1	1	4	1[N],
ILE	265	CG1	1	4	1[N],
ASP	266	OD1	6	4	5[O], 1[F],
ASP	266	CG	14	4	1[F], 9[O], 4[P],
ASP	266	OD2	18	4	11[O], 4[P], 2[C], 1[F],
SER	268	OG	27	4	4[P], 6[C], 16[O], 1[F],
LYS	269	CE	61	4	1[F], 1[N], 16[C], 8[P], 35[O],
LYS	269	NZ	69	4	1[F], 39[O], 21[C], 8[P],
LYS	269	CD	51	4	1[F], 31[O], 8[P], 11[C],
LYS	269	CG	25	4	17[O], 7[P], 1[F],
GLN	296	NE2	5	4	2[N], 3[C],
GLN	296	CG	1	4	1[N],
GLN	296	CD	1	4	1[N],
VAL	297	CG1	32	4	3[O], 11[N], 18[C],
VAL	297	CG2	18	4	4[N], 11[C], 3[O],
THR	299	OG1	44	4	9[N], 25[C], 10[O],
THR	299	CG2	46	4	11[N], 23[C], 12[O],
PRO	300	CD	9	4	3[C], 4[N], 2[O],
PRO	300	CG	2	4	1[N], 1[O],
SER	301	OG	10	4	2[P], 8[O],
ARG	302	NE	5	4	5[O],
ARG	302	CZ	15	4	10[O], 2[P], 2[C], 1[F],
CYS	337	SG	1	4	1[O],
ASP	339	CG	4	4	2[O], 2[N],
ASP	339	OD1	6	4	3[O], 1[C], 2[N],
THR	340	CG2	37	4	8[O], 18[C], 11[N],
THR	340	OG1	33	4	6[O], 17[C], 10[N],
VAL	341	CG1	28	4	15[C], 8[N], 5[O],
VAL	341	CG2	27	4	8[N], 15[C], 4[O],
GLN	342	CG	5	4	2[N], 1[C], 2[O],
HIS	343	CG	37	4	20[C], 7[N], 10[O],
HIS	343	NE2	32	4	11[O], 16[C], 5[N],
HIS	343	ND1	47	4	25[C], 7[N], 15[O],
HIS	343	CD2	27	4	14[C], 4[N], 9[O],
HIS	343	CE1	39	4	15[O], 5[N], 19[C],
LEU	346	CD2	56	4	11[N], 31[C], 14[O],
LEU	346	CD1	62	4	33[C], 11[N], 18[O],
LEU	346	CG	56	4	28[C], 11[N], 17[O],
MET	347	SD	12	4	6[C], 6[O],
MET	347	CG	3	4	3[O],
MET	347	CE	17	4	2[N], 8[C], 7[O],
ILE	349	CD1	4	4	2[N], 2[C],
TYR	350	CE2	23	4	7[O], 3[N], 13[C],
TYR	350	CG	4	4	4[O],
TYR	350	CD2	7	4	3[C], 4[O],
TYR	350	CD1	6	4	2[C], 4[O],
TYR	350	CE1	34	4	7[O], 20[C], 7[N],
TYR	350	CZ	45	4	7[N], 27[C], 11[O],
ILE	358	CD1	4	4	4[O],
ILE	358	CG2	6	4	2[P], 4[O],
ILE	358	CG1	4	4	4[O],
SER	360	OG	8	4	8[O],
ASP	363	OD1	62	4	1[F], 37[O], 8[P], 16[C],
ASP	363	CG	54	4	35[O], 8[P], 10[C], 1[F],
ASP	363	OD2	58	4	1[F], 35[O], 14[C], 8[P],
MET	365	CE	8	4	6[O], 2[C],
MET	365	SD	15	4	6[C], 9[O],
MET	365	CG	30	4	4[P], 10[C], 16[O],
ASN	366	OD1	56	4	8[P], 20[C], 28[O],
ASN	366	ND2	52	4	8[P], 10[C], 33[O], 1[F],
ASN	366	CG	58	4	1[F], 8[P], 16[C], 33[O],
LEU	367	CG	81	4	30[C], 8[P], 43[O],
LEU	367	CD1	79	4	8[P], 30[C], 41[O],
LEU	367	CD2	55	4	30[O], 20[C], 5[P],
VAL	368	CG1	66	4	28[O], 5[N], 29[C], 4[P],
VAL	368	CG2	98	4	43[O], 8[P], 37[C], 10[N],
LYS	370	CG	3	4	3[O],
LYS	370	CD	3	4	3[O],
LYS	370	CE	2	4	2[O],
LYS	370	NZ	3	4	3[O],
GLU	371	CG	52	4	24[O], 21[C], 3[N], 4[P],
GLU	371	OE1	69	4	4[P], 6[N], 30[C], 29[O],
GLU	371	CD	65	4	29[C], 5[N], 4[P], 27[O],
GLU	371	OE2	76	4	4[P], 34[C], 8[N], 30[O],
TRP	444	CD2	2	4	2[O],
TRP	444	CE2	4	4	2[C], 2[O],
TRP	444	CE3	2	4	2[O],
TRP	444	CZ3	2	4	2[O],
TRP	444	CD1	2	4	2[O],
TRP	444	NE1	3	4	2[O], 1[C],
TRP	444	CZ2	4	4	2[C], 2[O],
Total = 140


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