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: IRN_A_2(4S29) / Model_10(4S29/A) = [6.6]	Download	542.21	21.00	MNQLTNLSSAEISAQHEQDAKDLTRILPASKKVYIEGSRPDIQVPMREISLTDTPTGLGGEHNPPIMVYDTSGVYTDPNVQIDLNKGLPSVRQKWIEERNDTDVLSGLTSKFGQERLKDIRTADIRFAHIQNPRRAKAGKNVTQMHYAKQGIITPEMEYIAIRENQRQHEAVDMRQHPGQNFGAKNLKEITPEFVRQEVAEGRAIIPANINHPELEPMIIGRNFLVKINANIGNSALGSSIDEEVAKMTWATRWGADTIMDLSTGKNIHETREWIIRNSPVPIGTVPIYQALEKVDGVAENLTWEIFKDTLIEQAEQGVDYFTIHAGVLLRYVPLTANRLTGIVSRGGSIMAQWCLAHHEENFLYTHFDEICEIMKAYDVSFSLGDGLRPGCIQDANDEAQFSELKTLGELTHRAWERDVQVMIEGPGHVPMHMIKENMDLQLEVCKEAPFYTLGPLTTDIAPGYDHITSAIGAAMIGWYGTAMLCYVTPKEHLGLPNKKDVKDGIITYKIAAHAADLAKGHPGAQARDNALSKARFEFRWDDQFNLSLDPDTARSMHDETLPKEAHKSAHFCSMCGPKFCSMKITQNVRDYANNLTNSDSEVEEGLKAMKEVYQEQGQKLYHKV
Complex: AIR_A_3(4S27) / Model_8(4S27/A) = [6.5]	Download	343.62	21.00	MNQLTNLSSAEISAQHEQDAKDLTRILPASKKVYIEGSRPDIQVPMREISLTDTPTGLGGEHNPPIMVYDTSGVYTDPNVQIDLNKGLPSVRQKWIEERNDTDVLSGLTSKFGQERLKDIRTADIRFAHIQNPRRAKAGKNVTQMHYAKQGIITPEMEYIAIRENQRQHEAVDMRQHPGQNFGAKNLKEITPEFVRQEVAEGRAIIPANINHPELEPMIIGRNFLVKINANIGNSALGSSIDEEVAKMTWATRWGADTIMDLSTGKNIHETREWIIRNSPVPIGTVPIYQALEKVDGVAENLTWEIFKDTLIEQAEQGVDYFTIHAGVLLRYVPLTANRLTGIVSRGGSIMAQWCLAHHEENFLYTHFDEICEIMKAYDVSFSLGDGLRPGCIQDANDEAQFSELKTLGELTHRAWERDVQVMIEGPGHVPMHMIKENMDLQLEVCKEAPFYTLGPLTTDIAPGYDHITSAIGAAMIGWYGTAMLCYVTPKEHLGLPNKKDVKDGIITYKIAAHAADLAKGHPGAQARDNALSKARFEFRWDDQFNLSLDPDTARSMHDETLPKEAHKSAHFCSMCGPKFCSMKITQNVRDYANNLTNSDSEVEEGLKAMKEVYQEQGQKLYHKV
Complex: MP5_A_3(3EPO) / Model_14(3EPO/A) = [4.6]	Download	605.17	21.50	MNQLTNLSSAEISAQHEQDAKDLTRILPASKKVYIEGSRPDIQVPMREISLTDTPTGLGGEHNPPIMVYDTSGVYTDPNVQIDLNKGLPSVRQKWIEERNDTDVLSGLTSKFGQERLKDIRTADIRFAHIQNPRRAKAGKNVTQMHYAKQGIITPEMEYIAIRENQRQHEAVDMRQHPGQNFGAKNLKEITPEFVRQEVAEGRAIIPANINHPELEPMIIGRNFLVKINANIGNSALGSSIDEEVAKMTWATRWGADTIMDLSTGKNIHETREWIIRNSPVPIGTVPIYQALEKVDGVAENLTWEIFKDTLIEQAEQGVDYFTIHAGVLLRYVPLTANRLTGIVSRGGSIMAQWCLAHHEENFLYTHFDEICEIMKAYDVSFSLGDGLRPGCIQDANDEAQFSELKTLGELTHRAWERDVQVMIEGPGHVPMHMIKENMDLQLEVCKEAPFYTLGPLTTDIAPGYDHITSAIGAAMIGWYGTAMLCYVTPKEHLGLPNKKDVKDGIITYKIAAHAADLAKGHPGAQARDNALSKARFEFRWDDQFNLSLDPDTARSMHDETLPKEAHKSAHFCSMCGPKFCSMKITQNVRDYANNLTNSDSEVEEGLKAMKEVYQEQGQKLYHKV
Complex: 5AD_A_4(4S27) / Model_8(4S27/A) = [4.3]	Download	859.96	26.04	MNQLTNLSSAEISAQHEQDAKDLTRILPASKKVYIEGSRPDIQVPMREISLTDTPTGLGGEHNPPIMVYDTSGVYTDPNVQIDLNKGLPSVRQKWIEERNDTDVLSGLTSKFGQERLKDIRTADIRFAHIQNPRRAKAGKNVTQMHYAKQGIITPEMEYIAIRENQRQHEAVDMRQHPGQNFGAKNLKEITPEFVRQEVAEGRAIIPANINHPELEPMIIGRNFLVKINANIGNSALGSSIDEEVAKMTWATRWGADTIMDLSTGKNIHETREWIIRNSPVPIGTVPIYQALEKVDGVAENLTWEIFKDTLIEQAEQGVDYFTIHAGVLLRYVPLTANRLTGIVSRGGSIMAQWCLAHHEENFLYTHFDEICEIMKAYDVSFSLGDGLRPGCIQDANDEAQFSELKTLGELTHRAWERDVQVMIEGPGHVPMHMIKENMDLQLEVCKEAPFYTLGPLTTDIAPGYDHITSAIGAAMIGWYGTAMLCYVTPKEHLGLPNKKDVKDGIITYKIAAHAADLAKGHPGAQARDNALSKARFEFRWDDQFNLSLDPDTARSMHDETLPKEAHKSAHFCSMCGPKFCSMKITQNVRDYANNLTNSDSEVEEGLKAMKEVYQEQGQKLYHKV
Consensus [pKd Mean = 5.50]	-	587 (s=184)	22 (s=2)	MNQLTNLSSAEISAQHEQDAKDLTRILPASKKVYIEGSRPDIQVPMREISLTDTPTGLGGEHNPPIMVYDTSGVYTDPNVQIDLNKGLPSVRQKWIEERNDTDVLSGLTSKFGQERLKDIRTADIRFAHIQNPRRAKAGKNVTQMHYAKQGIITPEMEYIAIRENQRQHEAVDMRQHPGQNFGAKNLKEITPEFVRQEVAEGRAIIPANINHPELEPMIIGRNFLVKINANIGNSALGSSIDEEVAKMTWATRWGADTIMDLSTGKNIHETREWIIRNSPVPIGTVPIYQALEKVDGVAENLTWEIFKDTLIEQAEQGVDYFTIHAGVLLRYVPLTANRLTGIVSRGGSIMAQWCLAHHEENFLYTHFDEICEIMKAYDVSFSLGDGLRPGCIQDANDEAQFSELKTLGELTHRAWERDVQVMIEGPGHVPMHMIKENMDLQLEVCKEAPFYTLGPLTTDIAPGYDHITSAIGAAMIGWYGTAMLCYVTPKEHLGLPNKKDVKDGIITYKIAAHAADLAKGHPGAQARDNALSKARFEFRWDDQFNLSLDPDTARSMHDETLPKEAHKSAHFCSMCGPKFCSMKITQNVRDYANNLTNSDSEVEEGLKAMKEVYQEQGQKLYHKV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	229	ND2	9	4	4[C], 4[O], 1[N],
ASN	229	CG	3	4	3[O],
ASN	231	O	7	4	4[C], 3[N],
ASN	231	C	8	4	4[C], 4[N],
ASN	231	CA	10	4	3[N], 4[C], 3[O],
ASN	231	OD1	25	4	15[C], 7[O], 3[N],
ASN	231	CG	28	4	17[C], 6[O], 5[N],
ASN	231	N	2	4	1[N], 1[C],
ASN	231	ND2	37	4	6[N], 8[O], 23[C],
ASN	231	CB	15	4	5[N], 7[C], 3[O],
ILE	232	CA	7	4	4[C], 3[N],
ILE	232	CB	3	4	1[N], 2[C],
ILE	232	N	7	4	4[C], 3[N],
ILE	232	CG2	2	4	1[C], 1[N],
ILE	232	C	7	4	3[N], 4[C],
ILE	232	O	8	4	4[N], 4[C],
GLY	233	N	5	4	3[C], 2[N],
GLY	233	C	5	4	2[N], 3[C],
GLY	233	CA	5	4	3[C], 2[N],
GLY	233	O	5	4	2[N], 3[C],
ASN	234	O	5	4	3[N], 2[C],
ASN	234	CA	2	4	1[C], 1[N],
ASN	234	C	2	4	1[C], 1[N],
ASN	234	N	3	4	2[N], 1[C],
SER	235	N	1	4	1[N],
SER	235	CB	1	4	1[N],
SER	235	CA	1	4	1[N],
GLU	244	OE1	1	4	1[N],
LYS	247	CE	1	4	1[N],
LYS	247	NZ	2	4	1[N], 1[C],
MET	260	SD	23	4	14[C], 6[O], 3[N],
MET	260	CE	16	4	1[N], 11[C], 4[O],
MET	260	CB	6	4	2[C], 4[O],
MET	260	CG	8	4	4[C], 4[O],
MET	260	CA	2	4	2[O],
LEU	262	CB	14	4	6[C], 3[O], 5[N],
LEU	262	C	4	4	2[C], 2[N],
LEU	262	O	6	4	3[N], 3[C],
LEU	262	CG	25	4	15[C], 4[O], 6[N],
LEU	262	N	4	4	2[C], 2[N],
LEU	262	CD1	38	4	7[N], 23[C], 8[O],
LEU	262	CA	5	4	3[N], 2[C],
LEU	262	CD2	21	4	5[O], 14[C], 2[N],
SER	263	C	1	4	1[N],
SER	263	N	2	4	1[N], 1[C],
SER	263	CA	1	4	1[N],
THR	264	OG1	1	4	1[N],
THR	264	N	1	4	1[N],
VAL	286	CB	10	4	6[O], 4[C],
VAL	286	CG1	12	4	1[C], 3[P], 8[O],
VAL	286	CG2	27	4	1[N], 12[O], 11[C], 3[P],
ILE	288	CG2	1	4	1[O],
TYR	289	CE2	14	4	4[C], 3[P], 6[O], 1[N],
TYR	289	CZ	20	4	11[O], 3[P], 6[C],
TYR	289	CG	1	4	1[O],
TYR	289	CE1	15	4	2[C], 3[P], 10[O],
TYR	289	CD2	2	4	2[O],
TYR	289	CD1	3	4	3[O],
TYR	321	CZ	1	4	1[O],
TYR	321	CE1	1	4	1[O],
TYR	321	CE2	1	4	1[O],
THR	323	OG1	21	4	3[N], 12[C], 6[O],
THR	323	CG2	24	4	10[C], 3[P], 10[O], 1[N],
THR	323	CB	11	4	1[N], 7[C], 3[O],
THR	323	CA	1	4	1[O],
HIS	325	ND1	9	4	6[O], 3[P],
HIS	325	CE1	17	4	3[P], 2[C], 12[O],
HIS	325	CG	8	4	2[P], 6[O],
HIS	325	CD2	13	4	9[O], 3[P], 1[C],
HIS	325	NE2	19	4	1[N], 12[O], 3[P], 3[C],
VAL	344	C	3	4	3[O],
VAL	344	O	8	4	3[P], 5[O],
SER	345	CB	15	4	3[P], 12[O],
SER	345	C	14	4	3[P], 11[O],
SER	345	O	12	4	9[O], 3[P],
SER	345	CA	15	4	3[P], 12[O],
SER	345	OG	16	4	12[O], 1[C], 3[P],
SER	345	N	10	4	3[P], 7[O],
ARG	346	CZ	7	4	4[C], 3[N],
ARG	346	C	13	4	10[O], 3[P],
ARG	346	CG	9	4	3[P], 6[O],
ARG	346	NE	4	4	1[N], 1[C], 2[O],
ARG	346	O	8	4	2[P], 6[O],
ARG	346	CA	15	4	3[P], 12[O],
ARG	346	CD	8	4	1[P], 1[C], 5[O], 1[N],
ARG	346	CB	16	4	3[P], 1[C], 12[O],
ARG	346	N	17	4	3[P], 2[C], 12[O],
GLY	347	C	9	4	6[O], 3[P],
GLY	347	O	2	4	2[O],
GLY	347	CA	13	4	10[O], 3[P],
GLY	347	N	16	4	3[P], 1[C], 12[O],
GLY	348	N	11	4	8[O], 3[P],
GLY	348	CA	3	4	3[O],
SER	383	CB	2	4	2[O],
SER	383	OG	6	4	2[N], 2[O], 2[C],
GLY	385	CA	2	4	2[O],
ASP	386	OD1	23	4	7[N], 4[O], 11[C], 1[P],
ASP	386	O	7	4	3[O], 2[C], 2[N],
ASP	386	CG	14	4	5[N], 1[O], 8[C],
ASP	386	OD2	12	4	7[C], 1[O], 4[N],
ASP	386	N	8	4	2[N], 3[O], 3[C],
ASP	386	CA	4	4	2[O], 2[N],
ASP	386	C	4	4	3[O], 1[N],
ASP	386	CB	4	4	2[N], 2[C],
GLY	387	N	3	4	3[O],
GLY	387	CA	3	4	3[O],
ARG	389	CZ	44	4	7[N], 20[C], 3[P], 14[O],
ARG	389	NE	26	4	6[N], 7[C], 3[P], 10[O],
ARG	389	CG	4	4	2[N], 2[C],
ARG	389	CD	11	4	3[O], 4[C], 4[N],
ARG	389	CB	2	4	2[N],
GLU	425	O	4	4	2[C], 2[N],
GLU	425	C	9	4	3[N], 6[C],
GLU	425	CB	20	4	6[N], 12[C], 2[O],
GLU	425	OE1	36	4	7[N], 1[P], 20[C], 8[O],
GLU	425	N	2	4	2[C],
GLU	425	CA	12	4	7[C], 5[N],
GLU	425	OE2	37	4	7[N], 19[C], 1[P], 10[O],
GLU	425	CD	31	4	7[N], 6[O], 18[C],
GLU	425	CG	21	4	6[N], 13[C], 2[O],
GLY	426	N	11	4	7[C], 4[N],
GLY	426	CA	5	4	2[N], 3[C],
GLY	426	O	12	4	5[N], 7[C],
GLY	426	C	8	4	6[C], 2[N],
PRO	427	N	4	4	2[N], 2[C],
PRO	427	O	4	4	2[C], 2[N],
PRO	427	C	4	4	2[C], 2[N],
PRO	427	CA	3	4	1[C], 2[N],
GLY	428	N	3	4	1[C], 2[N],
TYR	452	CE2	22	4	5[N], 13[C], 4[O],
TYR	452	O	12	4	7[C], 5[N],
TYR	452	CD2	17	4	2[O], 10[C], 5[N],
TYR	452	CA	5	4	4[C], 1[N],
TYR	452	CB	6	4	1[N], 5[C],
TYR	452	CD1	11	4	3[N], 6[C], 2[O],
TYR	452	CG	13	4	2[O], 7[C], 4[N],
TYR	452	CZ	21	4	5[N], 12[C], 4[O],
TYR	452	C	8	4	3[N], 5[C],
TYR	452	CE1	17	4	10[C], 2[O], 5[N],
THR	453	O	10	4	5[N], 5[C],
THR	453	N	7	4	2[N], 5[C],
THR	453	CA	8	4	5[C], 3[N],
THR	453	CB	2	4	2[C],
THR	453	C	12	4	7[C], 5[N],
LEU	454	CG	26	4	7[N], 4[O], 15[C],
LEU	454	CD2	34	4	7[N], 20[C], 7[O],
LEU	454	C	4	4	4[C],
LEU	454	CB	23	4	13[C], 3[O], 7[N],
LEU	454	CA	16	4	6[N], 10[C],
LEU	454	CD1	29	4	7[N], 4[O], 18[C],
LEU	454	N	13	4	6[N], 7[C],
CYS	486	CA	6	4	2[N], 4[C],
CYS	486	CB	25	4	6[N], 13[C], 6[O],
CYS	486	SG	33	4	6[N], 8[O], 19[C],
CYS	486	N	4	4	3[C], 1[N],
CYS	486	C	1	4	1[N],
TYR	487	C	1	4	1[O],
TYR	487	O	4	4	2[O], 2[C],
TYR	487	CE1	2	4	1[C], 1[N],
TYR	487	CZ	2	4	1[C], 1[N],
VAL	488	CG2	1	4	1[O],
VAL	488	CA	1	4	1[O],
VAL	488	CB	1	4	1[O],
VAL	488	CG1	1	4	1[O],
GLU	492	CG	4	4	2[O], 2[C],
GLU	492	OE1	10	4	5[C], 3[O], 2[N],
GLU	492	CD	7	4	3[O], 4[C],
GLU	492	C	1	4	1[O],
GLU	492	OE2	8	4	3[O], 5[C],
GLU	492	CA	1	4	1[O],
GLU	492	CB	2	4	2[O],
HIS	493	N	1	4	1[O],
LEU	496	CG	5	4	3[C], 2[N],
LEU	496	CD2	3	4	1[C], 2[N],
LEU	496	CB	3	4	2[N], 1[C],
LEU	496	C	1	4	1[N],
LEU	496	CD1	8	4	4[C], 4[N],
LEU	496	CA	3	4	1[N], 2[C],
PRO	497	CB	3	4	1[C], 2[N],
PRO	497	N	4	4	2[N], 2[C],
PRO	497	CG	6	4	4[C], 2[N],
PRO	497	CD	8	4	4[N], 4[C],
PRO	497	CA	1	4	1[C],
PRO	497	O	2	4	1[N], 1[C],
Total = 184


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