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: D15_A_4(2WO6) / Model_17(2WO6/A) = [7.5]	Download	1387.92	19.29	MHTGGETSACKPSSVRLAPSFSFHAAGLQMAGQMPHSHQYSDRRQPNISDQQVSALSYSDQIQQPLTNQVMPDIVMLQRRMPQTFRDPATAPLRKLSVDLIKTYKHINEVYYAKKKRRHQQGQGDDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTSNSVSTSPAMEQSQSSGTTSSTSSSSGGSSGTSNSGRARSDPTHQHRHSGGHFTAAVQAMDCETHSPQVRQQFPAPLGWSGTEAPTQVTVETHPVQETTFHVAPQQNALHHHHGNSSHHHHHHHHHHHHHGQQALGNRTRPRVYNSPTNSSSTQDSMEVGHSHHSMTSLSSSTTSSSTSSSSTGNQGNQAYQNRPVAANTLDFGQNGAMDVNLTVYSNPRQETGIAGHPTYQFSANTGPAHYMTEGHLTMRQGADREESPMTGVCVQQSPVASS
Complex: 3RA_A_7(4AZE) / Model_19(4AZE/A) = [6.8]	Download	769.17	23.17	MHTGGETSACKPSSVRLAPSFSFHAAGLQMAGQMPHSHQYSDRRQPNISDQQVSALSYSDQIQQPLTNQVMPDIVMLQRRMPQTFRDPATAPLRKLSVDLIKTYKHINEVYYAKKKRRHQQGQGDDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTSNSVSTSPAMEQSQSSGTTSSTSSSSGGSSGTSNSGRARSDPTHQHRHSGGHFTAAVQAMDCETHSPQVRQQFPAPLGWSGTEAPTQVTVETHPVQETTFHVAPQQNALHHHHGNSSHHHHHHHHHHHHHGQQALGNRTRPRVYNSPTNSSSTQDSMEVGHSHHSMTSLSSSTTSSSTSSSSTGNQGNQAYQNRPVAANTLDFGQNGAMDVNLTVYSNPRQETGIAGHPTYQFSANTGPAHYMTEGHLTMRQGADREESPMTGVCVQQSPVASS
Complex: 4E3_A_16(4YLL) / Model_21(4YLL/A) = [6.7]	Download	980.49	22.83	MHTGGETSACKPSSVRLAPSFSFHAAGLQMAGQMPHSHQYSDRRQPNISDQQVSALSYSDQIQQPLTNQVMPDIVMLQRRMPQTFRDPATAPLRKLSVDLIKTYKHINEVYYAKKKRRHQQGQGDDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTSNSVSTSPAMEQSQSSGTTSSTSSSSGGSSGTSNSGRARSDPTHQHRHSGGHFTAAVQAMDCETHSPQVRQQFPAPLGWSGTEAPTQVTVETHPVQETTFHVAPQQNALHHHHGNSSHHHHHHHHHHHHHGQQALGNRTRPRVYNSPTNSSSTQDSMEVGHSHHSMTSLSSSTTSSSTSSSSTGNQGNQAYQNRPVAANTLDFGQNGAMDVNLTVYSNPRQETGIAGHPTYQFSANTGPAHYMTEGHLTMRQGADREESPMTGVCVQQSPVASS
Complex: 6FB_A_9(5J1W) / Model_30(5J1W/A) = [5.8]	Download	487.13	26.81	MHTGGETSACKPSSVRLAPSFSFHAAGLQMAGQMPHSHQYSDRRQPNISDQQVSALSYSDQIQQPLTNQVMPDIVMLQRRMPQTFRDPATAPLRKLSVDLIKTYKHINEVYYAKKKRRHQQGQGDDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTSNSVSTSPAMEQSQSSGTTSSTSSSSGGSSGTSNSGRARSDPTHQHRHSGGHFTAAVQAMDCETHSPQVRQQFPAPLGWSGTEAPTQVTVETHPVQETTFHVAPQQNALHHHHGNSSHHHHHHHHHHHHHGQQALGNRTRPRVYNSPTNSSSTQDSMEVGHSHHSMTSLSSSTTSSSTSSSSTGNQGNQAYQNRPVAANTLDFGQNGAMDVNLTVYSNPRQETGIAGHPTYQFSANTGPAHYMTEGHLTMRQGADREESPMTGVCVQQSPVASS
Complex: DBQ_A_2(1Z57) / Model_32(1Z57/A) = [5.0]	Download	477.79	25.39	MHTGGETSACKPSSVRLAPSFSFHAAGLQMAGQMPHSHQYSDRRQPNISDQQVSALSYSDQIQQPLTNQVMPDIVMLQRRMPQTFRDPATAPLRKLSVDLIKTYKHINEVYYAKKKRRHQQGQGDDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTSNSVSTSPAMEQSQSSGTTSSTSSSSGGSSGTSNSGRARSDPTHQHRHSGGHFTAAVQAMDCETHSPQVRQQFPAPLGWSGTEAPTQVTVETHPVQETTFHVAPQQNALHHHHGNSSHHHHHHHHHHHHHGQQALGNRTRPRVYNSPTNSSSTQDSMEVGHSHHSMTSLSSSTTSSSTSSSSTGNQGNQAYQNRPVAANTLDFGQNGAMDVNLTVYSNPRQETGIAGHPTYQFSANTGPAHYMTEGHLTMRQGADREESPMTGVCVQQSPVASS
Consensus [pKd Mean = 6.36]	-	820 (s=340)	23 (s=2)	MHTGGETSACKPSSVRLAPSFSFHAAGLQMAGQMPHSHQYSDRRQPNISDQQVSALSYSDQIQQPLTNQVMPDIVMLQRRMPQTFRDPATAPLRKLSVDLIKTYKHINEVYYAKKKRRHQQGQGDDSSHKKERKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKTADEGTNTSNSVSTSPAMEQSQSSGTTSSTSSSSGGSSGTSNSGRARSDPTHQHRHSGGHFTAAVQAMDCETHSPQVRQQFPAPLGWSGTEAPTQVTVETHPVQETTFHVAPQQNALHHHHGNSSHHHHHHHHHHHHHGQQALGNRTRPRVYNSPTNSSSTQDSMEVGHSHHSMTSLSSSTTSSSTSSSSTGNQGNQAYQNRPVAANTLDFGQNGAMDVNLTVYSNPRQETGIAGHPTYQFSANTGPAHYMTEGHLTMRQGADREESPMTGVCVQQSPVASS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	146	CG	1	5	1[C],
ASP	146	OD1	3	5	2[C],
LEU	164	CD1	1	5	1[C],
ILE	165	CD1	70	5	53[C], 12[N], 4[O],
ILE	165	CG1	69	5	51[C], 12[N], 1[I], 4[O],
ILE	165	CG2	44	5	32[C], 7[N], 4[O],
LYS	167	CD	1	5	1[I],
LYS	167	CG	6	5	1[I], 5[C],
LYS	167	CE	1	5	1[I],
LYS	167	NZ	1	5	1[I],
SER	169	OG	7	5	1[N], 5[C],
PHE	170	CE2	50	5	1[I], 4[O], 10[N], 35[C],
PHE	170	CG	37	5	23[C], 9[N], 4[O],
PHE	170	CE1	52	5	9[N], 38[C], 1[I], 4[O],
PHE	170	CD2	45	5	30[C], 10[N], 4[O],
PHE	170	CZ	51	5	4[O], 1[I], 37[C], 9[N],
PHE	170	CD1	38	5	25[C], 8[N], 4[O],
GLN	172	CG	3	5	2[C],
GLN	172	CD	2	5	2[C],
VAL	173	CG1	102	5	72[C], 18[N], 9[O], 1[I],
VAL	173	CG2	102	5	1[I], 9[O], 18[N], 72[C],
LYS	175	CG	7	5	2[O], 3[C], 2[N],
LYS	175	NZ	1	5	1[N],
LYS	175	CE	3	5	2[N], 1[C],
LYS	175	CD	8	5	1[N], 6[C], 1[O],
LYS	188	CE	71	5	5[O], 54[C], 11[N],
LYS	188	CD	68	5	52[C], 10[N], 5[O],
LYS	188	NZ	66	5	11[N], 49[C], 5[O],
LYS	188	CG	69	5	53[C], 10[N], 5[O],
ILE	190	CD1	14	5	7[C], 2[N], 4[O],
ILE	190	CG2	1	5	1[C],
ILE	190	CG1	2	5	1[C],
LYS	191	CE	1	5	1[C],
LYS	191	NZ	1	5	1[C],
LYS	191	CD	1	5	1[C],
LYS	191	CG	1	5	1[C],
GLU	203	OE2	39	5	26[C], 8[N], 5[O],
GLU	203	OE1	36	5	23[C], 7[N], 5[O],
GLU	203	CG	12	5	2[N], 5[C], 5[O],
GLU	203	CD	31	5	6[N], 20[C], 5[O],
LEU	207	CD2	6	5	2[C], 1[N], 3[O],
LEU	207	CD1	11	5	2[N], 5[C], 4[O],
LEU	207	CG	5	5	3[O], 1[C], 1[N],
VAL	222	CG2	67	5	47[C], 12[N], 7[O],
VAL	222	CG1	57	5	5[O], 43[C], 9[N],
LEU	224	CD1	3	5	1[O], 2[C],
LEU	236	CG	5	5	3[O], 1[C], 1[N],
LEU	236	CD2	3	5	1[C], 2[O],
LEU	236	CD1	8	5	2[O], 4[C], 2[N],
PHE	238	CE2	70	5	49[C], 14[N], 6[O],
PHE	238	CD2	72	5	8[O], 14[N], 49[C],
PHE	238	CG	69	5	13[N], 47[C], 8[O],
PHE	238	CD1	62	5	7[O], 11[N], 44[C],
PHE	238	CE1	55	5	5[O], 8[N], 42[C],
PHE	238	CZ	60	5	44[C], 11[N], 5[O],
GLU	239	CG	30	5	2[O], 4[N], 23[C],
GLU	239	OE2	13	5	3[N], 10[C],
GLU	239	CD	19	5	2[O], 4[N], 13[C],
GLU	239	OE1	7	5	5[C], 2[N],
MET	240	CG	39	5	4[O], 8[N], 26[C],
MET	240	SD	40	5	4[O], 8[N], 27[C],
MET	240	CE	37	5	4[O], 6[N], 26[C],
LEU	241	CG	57	5	4[O], 9[N], 43[C],
LEU	241	CD1	67	5	47[C], 13[N], 6[O],
LEU	241	CD2	41	5	9[N], 28[C], 3[O],
SER	242	OG	14	5	1[O], 9[C], 3[N],
TYR	243	CD2	6	5	1[N], 5[C],
TYR	243	CE1	4	5	4[C],
TYR	243	CE2	2	5	2[C],
TYR	243	CD1	6	5	6[C],
TYR	243	CG	7	5	6[C], 1[N],
TYR	243	CZ	2	5	2[C],
ASN	244	ND2	68	5	1[I], 3[O], 13[N], 51[C],
ASN	244	CG	46	5	35[C], 8[N], 1[I], 2[O],
ASN	244	OD1	41	5	30[C], 9[N], 1[I], 1[O],
TYR	246	CD2	1	5	1[C],
ASP	247	CG	11	5	10[C], 1[I],
ASP	247	OD1	7	5	6[C], 1[I],
ASP	247	OD2	22	5	1[I], 2[O], 17[C], 2[N],
HIS	285	NE2	4	5	2[O], 1[C], 1[N],
HIS	285	CE1	2	5	1[C], 1[N],
ASP	287	OD1	1	5	1[N],
ASP	287	CG	2	5	1[C], 1[N],
ASP	287	OD2	4	5	2[N], 2[C],
LYS	289	NZ	8	5	5[C], 3[N],
LYS	289	CD	4	5	3[C], 1[N],
LYS	289	CG	4	5	3[C], 1[N],
LYS	289	CE	8	5	3[N], 5[C],
GLU	291	CD	6	5	5[C], 1[N],
GLU	291	CG	12	5	9[C], 3[N],
GLU	291	OE2	3	5	3[C],
GLU	291	OE1	3	5	3[C],
ASN	292	OD1	58	5	5[O], 10[N], 43[C],
ASN	292	CG	43	5	10[N], 29[C], 4[O],
ASN	292	ND2	30	5	3[O], 18[C], 9[N],
LEU	294	CG	97	5	8[O], 70[C], 18[N],
LEU	294	CD1	100	5	70[C], 19[N], 1[I], 9[O],
LEU	294	CD2	102	5	73[C], 18[N], 9[O], 1[I],
PRO	298	CD	2	5	1[N], 1[C],
PRO	298	CG	2	5	1[C], 1[N],
LYS	304	CG	2	5	2[C],
VAL	306	CG1	88	5	60[C], 18[N], 9[O],
VAL	306	CG2	94	5	9[O], 67[C], 18[N],
ASP	307	OD1	44	5	5[O], 10[N], 28[C],
ASP	307	CG	52	5	5[O], 36[C], 10[N],
ASP	307	OD2	52	5	5[O], 36[C], 10[N],
PHE	308	CG	4	5	2[N], 2[O],
PHE	308	CE1	4	5	1[O], 2[C], 1[N],
PHE	308	CE2	3	5	1[C], 1[N], 1[O],
PHE	308	CD2	4	5	1[C], 1[N], 2[O],
PHE	308	CD1	8	5	1[N], 4[C], 3[O],
SER	310	OG	1	5	1[N],
SER	324	OG	1	5	1[N],
Total = 113


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