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: 1B3_A_4(4HWS) / Model_5(4HWS/A) = [9.6]	Download	614.68	15.89	MPIITLPNGDQKSFDHPVSVMEVAQSIGPGLAKNTVAGRVNDRLVDACDLITEDSTLQIITPKDEEGLEIIRHSCAHLVGHAVKQLFPEAKMVIGPVIEEGFYYDIWMPCPFTLDDMAAIEERMKKLIDQDYDVIKKMTPRDEVIKVFTDRGEEYKLRLVEDMPEEKAMGLYYHQEYVDMCRGPHVPNTKFLKSFKLTKISGAYWRGDAKNEQLQRIYGTAWADKKQLAAYIKRIEEAENRDHRKIGKALDLFHMQEEAPGMVFWHANGWTIYQVLEQYMRKVQQDNGYQEIKTPQIVDFTLWEKSGHAANYAENMFTTHSESRNYAVKPMNCPCHVQVFNQGLKSYRDLPIRLAEFGSCHRNEPSGSLHGIMRVRGFTQDDAHIFCTKEQIGKEVADFIKLTLDVYKDFGFEEVQMKLSTRPEKRVGDDALWDLAEKSLADALDAAGLEWELQPGEGAFYGPKIEFSLKDCLGRVWQCGTIQCDFNLPVRLDASYVTEENERDQPVMLHRAILGSFERFIGILIEHYAGFMPPWLSPVQACVMNITDSQAEASEQVVAKLKENGLRAISDLRNEKIGFKIRERTLERIPYLLVLGDREVEEGTVNVRTRSGKNLGTMSVDAFIDLVKSAVAERGRYIVE
Complex: TSB_A_6(4YYE) / Model_48(4YYE/A) = [8.9]	Download	737.92	21.43	MPIITLPNGDQKSFDHPVSVMEVAQSIGPGLAKNTVAGRVNDRLVDACDLITEDSTLQIITPKDEEGLEIIRHSCAHLVGHAVKQLFPEAKMVIGPVIEEGFYYDIWMPCPFTLDDMAAIEERMKKLIDQDYDVIKKMTPRDEVIKVFTDRGEEYKLRLVEDMPEEKAMGLYYHQEYVDMCRGPHVPNTKFLKSFKLTKISGAYWRGDAKNEQLQRIYGTAWADKKQLAAYIKRIEEAENRDHRKIGKALDLFHMQEEAPGMVFWHANGWTIYQVLEQYMRKVQQDNGYQEIKTPQIVDFTLWEKSGHAANYAENMFTTHSESRNYAVKPMNCPCHVQVFNQGLKSYRDLPIRLAEFGSCHRNEPSGSLHGIMRVRGFTQDDAHIFCTKEQIGKEVADFIKLTLDVYKDFGFEEVQMKLSTRPEKRVGDDALWDLAEKSLADALDAAGLEWELQPGEGAFYGPKIEFSLKDCLGRVWQCGTIQCDFNLPVRLDASYVTEENERDQPVMLHRAILGSFERFIGILIEHYAGFMPPWLSPVQACVMNITDSQAEASEQVVAKLKENGLRAISDLRNEKIGFKIRERTLERIPYLLVLGDREVEEGTVNVRTRSGKNLGTMSVDAFIDLVKSAVAERGRYIVE
Complex: 409_B_6(4HWO) / Model_24(4HWO/B) = [8.7]	Download	628.36	15.89	MPIITLPNGDQKSFDHPVSVMEVAQSIGPGLAKNTVAGRVNDRLVDACDLITEDSTLQIITPKDEEGLEIIRHSCAHLVGHAVKQLFPEAKMVIGPVIEEGFYYDIWMPCPFTLDDMAAIEERMKKLIDQDYDVIKKMTPRDEVIKVFTDRGEEYKLRLVEDMPEEKAMGLYYHQEYVDMCRGPHVPNTKFLKSFKLTKISGAYWRGDAKNEQLQRIYGTAWADKKQLAAYIKRIEEAENRDHRKIGKALDLFHMQEEAPGMVFWHANGWTIYQVLEQYMRKVQQDNGYQEIKTPQIVDFTLWEKSGHAANYAENMFTTHSESRNYAVKPMNCPCHVQVFNQGLKSYRDLPIRLAEFGSCHRNEPSGSLHGIMRVRGFTQDDAHIFCTKEQIGKEVADFIKLTLDVYKDFGFEEVQMKLSTRPEKRVGDDALWDLAEKSLADALDAAGLEWELQPGEGAFYGPKIEFSLKDCLGRVWQCGTIQCDFNLPVRLDASYVTEENERDQPVMLHRAILGSFERFIGILIEHYAGFMPPWLSPVQACVMNITDSQAEASEQVVAKLKENGLRAISDLRNEKIGFKIRERTLERIPYLLVLGDREVEEGTVNVRTRSGKNLGTMSVDAFIDLVKSAVAERGRYIVE
Complex: SSA_A_5(1FYF) / Model_10(1FYF/A) = [8.5]	Download	680.37	21.39	MPIITLPNGDQKSFDHPVSVMEVAQSIGPGLAKNTVAGRVNDRLVDACDLITEDSTLQIITPKDEEGLEIIRHSCAHLVGHAVKQLFPEAKMVIGPVIEEGFYYDIWMPCPFTLDDMAAIEERMKKLIDQDYDVIKKMTPRDEVIKVFTDRGEEYKLRLVEDMPEEKAMGLYYHQEYVDMCRGPHVPNTKFLKSFKLTKISGAYWRGDAKNEQLQRIYGTAWADKKQLAAYIKRIEEAENRDHRKIGKALDLFHMQEEAPGMVFWHANGWTIYQVLEQYMRKVQQDNGYQEIKTPQIVDFTLWEKSGHAANYAENMFTTHSESRNYAVKPMNCPCHVQVFNQGLKSYRDLPIRLAEFGSCHRNEPSGSLHGIMRVRGFTQDDAHIFCTKEQIGKEVADFIKLTLDVYKDFGFEEVQMKLSTRPEKRVGDDALWDLAEKSLADALDAAGLEWELQPGEGAFYGPKIEFSLKDCLGRVWQCGTIQCDFNLPVRLDASYVTEENERDQPVMLHRAILGSFERFIGILIEHYAGFMPPWLSPVQACVMNITDSQAEASEQVVAKLKENGLRAISDLRNEKIGFKIRERTLERIPYLLVLGDREVEEGTVNVRTRSGKNLGTMSVDAFIDLVKSAVAERGRYIVE
Complex: X16_A_4(4HWP) / Model_3(4HWP/A) = [8.2]	Download	642.47	14.55	MPIITLPNGDQKSFDHPVSVMEVAQSIGPGLAKNTVAGRVNDRLVDACDLITEDSTLQIITPKDEEGLEIIRHSCAHLVGHAVKQLFPEAKMVIGPVIEEGFYYDIWMPCPFTLDDMAAIEERMKKLIDQDYDVIKKMTPRDEVIKVFTDRGEEYKLRLVEDMPEEKAMGLYYHQEYVDMCRGPHVPNTKFLKSFKLTKISGAYWRGDAKNEQLQRIYGTAWADKKQLAAYIKRIEEAENRDHRKIGKALDLFHMQEEAPGMVFWHANGWTIYQVLEQYMRKVQQDNGYQEIKTPQIVDFTLWEKSGHAANYAENMFTTHSESRNYAVKPMNCPCHVQVFNQGLKSYRDLPIRLAEFGSCHRNEPSGSLHGIMRVRGFTQDDAHIFCTKEQIGKEVADFIKLTLDVYKDFGFEEVQMKLSTRPEKRVGDDALWDLAEKSLADALDAAGLEWELQPGEGAFYGPKIEFSLKDCLGRVWQCGTIQCDFNLPVRLDASYVTEENERDQPVMLHRAILGSFERFIGILIEHYAGFMPPWLSPVQACVMNITDSQAEASEQVVAKLKENGLRAISDLRNEKIGFKIRERTLERIPYLLVLGDREVEEGTVNVRTRSGKNLGTMSVDAFIDLVKSAVAERGRYIVE
Consensus [pKd Mean = 8.78]	-	660 (s=44)	17 (s=3)	MPIITLPNGDQKSFDHPVSVMEVAQSIGPGLAKNTVAGRVNDRLVDACDLITEDSTLQIITPKDEEGLEIIRHSCAHLVGHAVKQLFPEAKMVIGPVIEEGFYYDIWMPCPFTLDDMAAIEERMKKLIDQDYDVIKKMTPRDEVIKVFTDRGEEYKLRLVEDMPEEKAMGLYYHQEYVDMCRGPHVPNTKFLKSFKLTKISGAYWRGDAKNEQLQRIYGTAWADKKQLAAYIKRIEEAENRDHRKIGKALDLFHMQEEAPGMVFWHANGWTIYQVLEQYMRKVQQDNGYQEIKTPQIVDFTLWEKSGHAANYAENMFTTHSESRNYAVKPMNCPCHVQVFNQGLKSYRDLPIRLAEFGSCHRNEPSGSLHGIMRVRGFTQDDAHIFCTKEQIGKEVADFIKLTLDVYKDFGFEEVQMKLSTRPEKRVGDDALWDLAEKSLADALDAAGLEWELQPGEGAFYGPKIEFSLKDCLGRVWQCGTIQCDFNLPVRLDASYVTEENERDQPVMLHRAILGSFERFIGILIEHYAGFMPPWLSPVQACVMNITDSQAEASEQVVAKLKENGLRAISDLRNEKIGFKIRERTLERIPYLLVLGDREVEEGTVNVRTRSGKNLGTMSVDAFIDLVKSAVAERGRYIVE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	312	CE2	1	7	1[O],
TYR	312	CZ	5	7	5[O],
PRO	330	C	6	7	6[O],
PRO	330	O	7	7	7[O],
MET	331	CA	16	7	7[N], 2[C], 7[O],
MET	331	CG	48	7	14[O], 21[C], 13[N],
MET	331	N	4	7	4[O],
MET	331	CE	50	7	13[N], 6[S], 17[O], 14[C],
MET	331	C	7	7	7[N],
MET	331	SD	50	7	2[S], 15[O], 20[C], 13[N],
MET	331	CB	30	7	16[C], 7[O], 7[N],
ASN	332	ND2	5	7	5[O],
ASN	332	N	16	7	9[O], 7[N],
CYS	333	CA	12	7	7[N], 5[O],
CYS	333	CB	14	7	7[N], 7[O],
CYS	333	SG	43	7	22[C], 14[O], 7[N],
CYS	333	N	14	7	7[N], 7[O],
CYS	360	SG	2	7	2[O],
ARG	362	NE	53	7	3[S], 15[O], 32[C], 3[N],
ARG	362	CZ	90	7	11[N], 49[C], 24[O], 6[S],
ARG	362	O	7	7	5[N], 2[C],
ARG	362	CG	18	7	11[C], 7[N],
ARG	362	N	2	7	2[C],
ARG	362	CD	40	7	8[N], 5[O], 27[C],
ARG	362	CB	14	7	7[N], 7[C],
ARG	362	C	2	7	2[C],
ARG	362	CA	3	7	1[N], 2[C],
ASN	363	N	1	7	1[C],
ASN	363	C	1	7	1[C],
GLU	364	CB	8	7	6[N], 2[C],
GLU	364	CG	24	7	11[N], 13[C],
GLU	364	OE1	15	7	9[C], 6[N],
GLU	364	N	1	7	1[C],
GLU	364	CD	29	7	12[N], 17[C],
GLU	364	OE2	42	7	14[N], 28[C],
GLU	364	CA	1	7	1[C],
LEU	369	CD2	1	7	1[N],
GLY	371	O	1	7	1[C],
ILE	372	C	12	7	7[N], 4[C],
ILE	372	CG2	1	7	1[C],
ILE	372	CA	1	7	1[C],
ILE	372	O	18	7	10[N], 7[C],
ILE	372	CB	1	7	1[C],
MET	373	CB	1	7	1[C],
MET	373	CA	15	7	5[C], 9[N],
MET	373	N	8	7	4[C], 3[N],
MET	373	C	37	7	16[N], 20[C],
MET	373	O	48	7	28[C], 19[N],
ARG	374	O	22	7	12[N], 9[C],
ARG	374	C	34	7	15[N], 18[C],
ARG	374	NE	19	7	9[C], 10[N],
ARG	374	CG	32	7	19[C], 13[N],
ARG	374	N	29	7	16[N], 12[C],
ARG	374	CA	41	7	24[C], 16[N],
ARG	374	CB	30	7	12[N], 17[C],
ARG	374	CD	17	7	7[C], 10[N],
VAL	375	CB	25	7	10[C], 14[N],
VAL	375	C	34	7	20[C], 13[N],
VAL	375	CA	27	7	12[N], 14[C],
VAL	375	CG2	40	7	16[N], 23[C],
VAL	375	CG1	15	7	8[N], 6[C],
VAL	375	N	42	7	24[C], 17[N],
VAL	375	O	43	7	24[C], 18[N],
ARG	376	C	8	7	2[C], 6[N],
ARG	376	O	7	7	2[C], 5[N],
ARG	376	CA	12	7	8[N], 4[C],
ARG	376	N	19	7	7[C], 12[N],
GLY	377	C	1	7	1[N],
GLY	377	O	1	7	1[N],
PHE	378	CA	15	7	7[C], 8[N],
PHE	378	CZ	79	7	4[O], 55[C], 20[N],
PHE	378	CE1	72	7	48[C], 3[O], 21[N],
PHE	378	CG	71	7	2[O], 47[C], 21[N],
PHE	378	CB	51	7	32[C], 18[N],
PHE	378	CD1	67	7	44[C], 1[O], 21[N],
PHE	378	N	1	7	1[N],
PHE	378	CD2	78	7	21[N], 1[O], 55[C],
PHE	378	CE2	90	7	66[C], 4[O], 20[N],
GLN	380	CB	21	7	2[O], 19[C],
GLN	380	OE1	98	7	15[N], 60[C], 21[O], 2[S],
GLN	380	CG	68	7	2[N], 54[C], 12[O],
GLN	380	CA	10	7	8[C], 2[O],
GLN	380	NE2	123	7	15[N], 6[S], 29[O], 73[C],
GLN	380	CD	114	7	6[S], 25[O], 68[C], 15[N],
ASP	382	OD1	48	7	7[N], 14[O], 27[C],
ASP	382	OD2	48	7	7[N], 14[O], 27[C],
ASP	382	CA	20	7	13[C], 7[O],
ASP	382	C	7	7	7[O],
ASP	382	CG	48	7	7[N], 27[C], 14[O],
ASP	382	CB	20	7	13[C], 7[O],
ALA	383	N	20	7	7[O], 13[C],
ALA	383	O	20	7	13[C], 7[O],
ALA	383	CA	7	7	7[O],
ALA	383	C	7	7	7[O],
HIS	384	CD2	32	7	7[O], 18[C], 7[N],
HIS	384	N	4	7	4[O],
HIS	384	CG	7	7	7[O],
HIS	384	ND1	11	7	4[C], 7[O],
HIS	384	NE2	34	7	7[N], 20[C], 7[O],
HIS	384	CE1	33	7	7[N], 19[C], 7[O],
TYR	461	CE1	22	7	1[O], 11[C], 10[N],
TYR	461	CZ	40	7	13[N], 18[C], 9[O],
TYR	461	CE2	22	7	9[N], 1[O], 12[C],
TYR	461	CD2	2	7	2[N],
TYR	461	CD1	2	7	2[N],
LYS	464	CG	5	7	5[O],
LYS	464	CB	2	7	2[O],
LYS	464	NZ	29	7	5[N], 7[C], 6[S], 11[O],
LYS	464	CD	19	7	5[S], 9[O], 5[N],
LYS	464	CE	25	7	5[N], 11[O], 5[S], 4[C],
GLU	466	OE2	1	7	1[O],
GLN	478	CG	24	7	10[O], 14[C],
GLN	478	CB	8	7	4[C], 4[O],
GLN	478	CA	8	7	4[O], 4[C],
GLN	478	N	5	7	4[O], 1[C],
GLN	478	OE1	30	7	12[O], 4[S], 14[C],
GLN	478	C	11	7	4[O], 7[C],
GLN	478	O	32	7	3[N], 23[C], 6[O],
GLN	478	NE2	75	7	6[S], 19[O], 44[C], 6[N],
GLN	478	CD	52	7	32[C], 15[O], 5[S],
CYS	479	N	9	7	4[O], 5[C],
CYS	479	CA	12	7	8[C], 4[O],
CYS	479	O	30	7	6[O], 24[C],
CYS	479	C	16	7	12[C], 4[O],
CYS	479	CB	6	7	4[O], 2[C],
CYS	479	SG	2	7	2[O],
GLY	480	C	2	7	2[O],
GLY	480	CA	2	7	2[O],
GLY	480	N	5	7	1[C], 4[O],
GLY	480	O	2	7	2[O],
THR	481	N	2	7	2[O],
THR	481	C	6	7	6[C],
THR	481	OG1	36	7	9[O], 6[S], 15[C], 6[N],
THR	481	CG2	80	7	14[O], 6[S], 54[C], 6[N],
THR	481	CA	5	7	3[C], 2[O],
THR	481	CB	47	7	6[N], 24[C], 6[S], 11[O],
THR	481	O	6	7	6[C],
GLN	483	CB	3	7	3[C],
GLN	483	CD	79	7	6[S], 27[O], 33[C], 13[N],
GLN	483	CG	41	7	6[N], 26[C], 9[O],
GLN	483	OE1	81	7	13[N], 6[S], 28[O], 34[C],
GLN	483	NE2	76	7	13[N], 30[C], 27[O], 6[S],
HIS	510	CE1	28	7	7[N], 7[O], 14[C],
HIS	510	O	20	7	7[O], 13[C],
HIS	510	C	27	7	7[O], 20[C],
HIS	510	ND1	44	7	7[O], 27[C], 10[N],
HIS	510	CD2	21	7	7[O], 7[C], 7[N],
HIS	510	CB	47	7	8[O], 27[C], 12[N],
HIS	510	CG	38	7	24[C], 7[O], 7[N],
HIS	510	CA	32	7	7[O], 20[C], 5[N],
HIS	510	NE2	17	7	7[N], 3[C], 7[O],
HIS	510	N	8	7	1[C], 7[O],
ARG	511	CA	20	7	13[C], 7[O],
ARG	511	N	27	7	7[O], 20[C],
ARG	511	C	20	7	13[C], 7[O],
ARG	511	O	20	7	7[O], 13[C],
ARG	511	CB	6	7	6[C],
ALA	512	CB	42	7	33[C], 9[O],
ALA	512	O	1	7	1[C],
ALA	512	CA	23	7	21[C], 2[O],
ALA	512	N	26	7	19[C], 7[O],
ALA	512	C	4	7	4[C],
LEU	514	O	3	7	1[C], 2[O],
LEU	514	C	2	7	2[O],
GLY	515	C	52	7	7[O], 39[C], 6[N],
GLY	515	O	50	7	3[N], 8[O], 39[C],
GLY	515	CA	37	7	6[O], 29[C], 2[N],
GLY	515	N	21	7	15[C], 6[O],
SER	516	C	11	7	4[N], 4[C], 3[O],
SER	516	N	51	7	6[N], 39[C], 6[O],
SER	516	CB	72	7	54[C], 4[O], 13[N],
SER	516	O	7	7	1[C], 2[O], 4[N],
SER	516	OG	64	7	14[N], 4[O], 45[C],
SER	516	CA	48	7	6[N], 4[O], 37[C],
GLU	518	O	1	7	1[C],
GLU	518	OE1	1	7	1[C],
GLU	518	OE2	5	7	2[N], 3[C],
GLU	518	N	2	7	1[C], 1[N],
GLU	518	CB	10	7	5[N], 5[C],
GLU	518	CD	1	7	1[C],
GLU	518	C	7	7	2[N], 5[C],
GLU	518	CG	2	7	2[C],
GLU	518	CA	3	7	2[C], 1[N],
ARG	519	NE	59	7	15[N], 2[O], 41[C],
ARG	519	CB	36	7	12[N], 2[O], 21[C],
ARG	519	CZ	75	7	20[N], 4[O], 50[C],
ARG	519	C	1	7	1[C],
ARG	519	CA	11	7	4[N], 7[C],
ARG	519	CG	24	7	17[C], 2[O], 4[N],
ARG	519	N	13	7	5[N], 7[C],
ARG	519	CD	38	7	9[N], 25[C], 3[O],
Total = 191


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