Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 6GB_B_5(4GPN) / Model_22(4GPN/B) = [6.3]	Download	959.75	23.90	MTTFKDGFLWGGAVAAHQLEGGWQEGGKGISVADVMTAGRHGVAREITLGVLEGKYYPNHEAIDFYHRYKEDIALFAEMGFKCFRTSIAWTRIFPKGDELEPNEEGLQFYDNLFDECLKNGIEPVITLSHFEMPYHLVTEYGGWKNRKLIDFFARFAEVVFKRYKDKVKYWMTFNEINNQANYQEDFAPFTNSGIVYEEGDNREAIMYQAAHYELVASARAVKIGHEINPDFQIGCMIAMCPIYPVTCNPKDILMAMKAMQKRYYFADVHVLGKYPEHIFKYWERKGISVDFTDQDKEDLLGGTVDYIGFSYYMSFAIDSHRENNPYFDYLETEDLVKNNYVKASEWEWQIDPEGLRYALNWFTDHYHLPLFIVENGFGAIDQVAADGMVHDDYRIEYLGAHIREMKKAVVEDGVDLMGYTPWGCIDLVSAGTGEMRKRYGFIYVDKDDNGKGSYNRSPKKSFGWYKEVISSNGESVE
Complex: BG6_B_7(4F66) / Model_21(4F66/B) = [5.1]	Download	533.42	28.00	MTTFKDGFLWGGAVAAHQLEGGWQEGGKGISVADVMTAGRHGVAREITLGVLEGKYYPNHEAIDFYHRYKEDIALFAEMGFKCFRTSIAWTRIFPKGDELEPNEEGLQFYDNLFDECLKNGIEPVITLSHFEMPYHLVTEYGGWKNRKLIDFFARFAEVVFKRYKDKVKYWMTFNEINNQANYQEDFAPFTNSGIVYEEGDNREAIMYQAAHYELVASARAVKIGHEINPDFQIGCMIAMCPIYPVTCNPKDILMAMKAMQKRYYFADVHVLGKYPEHIFKYWERKGISVDFTDQDKEDLLGGTVDYIGFSYYMSFAIDSHRENNPYFDYLETEDLVKNNYVKASEWEWQIDPEGLRYALNWFTDHYHLPLFIVENGFGAIDQVAADGMVHDDYRIEYLGAHIREMKKAVVEDGVDLMGYTPWGCIDLVSAGTGEMRKRYGFIYVDKDDNGKGSYNRSPKKSFGWYKEVISSNGESVE
Complex: 1FT_E_4(4IPN) / Model_127(4IPN/E) = [3.1]	Download	1263.99	20.11	MTTFKDGFLWGGAVAAHQLEGGWQEGGKGISVADVMTAGRHGVAREITLGVLEGKYYPNHEAIDFYHRYKEDIALFAEMGFKCFRTSIAWTRIFPKGDELEPNEEGLQFYDNLFDECLKNGIEPVITLSHFEMPYHLVTEYGGWKNRKLIDFFARFAEVVFKRYKDKVKYWMTFNEINNQANYQEDFAPFTNSGIVYEEGDNREAIMYQAAHYELVASARAVKIGHEINPDFQIGCMIAMCPIYPVTCNPKDILMAMKAMQKRYYFADVHVLGKYPEHIFKYWERKGISVDFTDQDKEDLLGGTVDYIGFSYYMSFAIDSHRENNPYFDYLETEDLVKNNYVKASEWEWQIDPEGLRYALNWFTDHYHLPLFIVENGFGAIDQVAADGMVHDDYRIEYLGAHIREMKKAVVEDGVDLMGYTPWGCIDLVSAGTGEMRKRYGFIYVDKDDNGKGSYNRSPKKSFGWYKEVISSNGESVE
Consensus [pKd Mean = 4.83]	-	919 (s=299)	24 (s=3)	MTTFKDGFLWGGAVAAHQLEGGWQEGGKGISVADVMTAGRHGVAREITLGVLEGKYYPNHEAIDFYHRYKEDIALFAEMGFKCFRTSIAWTRIFPKGDELEPNEEGLQFYDNLFDECLKNGIEPVITLSHFEMPYHLVTEYGGWKNRKLIDFFARFAEVVFKRYKDKVKYWMTFNEINNQANYQEDFAPFTNSGIVYEEGDNREAIMYQAAHYELVASARAVKIGHEINPDFQIGCMIAMCPIYPVTCNPKDILMAMKAMQKRYYFADVHVLGKYPEHIFKYWERKGISVDFTDQDKEDLLGGTVDYIGFSYYMSFAIDSHRENNPYFDYLETEDLVKNNYVKASEWEWQIDPEGLRYALNWFTDHYHLPLFIVENGFGAIDQVAADGMVHDDYRIEYLGAHIREMKKAVVEDGVDLMGYTPWGCIDLVSAGTGEMRKRYGFIYVDKDDNGKGSYNRSPKKSFGWYKEVISSNGESVE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	17	CG	2	3	2[O],
HIS	17	CD2	4	3	1[C], 3[O],
HIS	17	CE1	13	3	6[C], 7[O],
HIS	17	ND1	4	3	2[C], 2[O],
HIS	17	NE2	14	3	7[C], 7[O],
GLN	18	CD	43	3	18[C], 23[O], 2[P],
GLN	18	OE1	42	3	2[P], 21[O], 19[C],
GLN	18	CG	26	3	13[C], 2[P], 11[O],
GLN	18	NE2	46	3	3[P], 24[O], 19[C],
ARG	40	CD	12	3	5[O], 7[C],
ARG	40	CZ	15	3	8[C], 6[O], 1[S],
ARG	40	NE	17	3	10[C], 6[O], 1[S],
ARG	40	CG	7	3	3[O], 4[C],
HIS	41	CD2	17	3	8[C], 1[S], 1[P], 7[O],
HIS	41	ND1	8	3	5[C], 3[O],
HIS	41	CG	8	3	3[O], 5[C],
HIS	41	CE1	11	3	5[O], 6[C],
HIS	41	NE2	19	3	9[C], 1[S], 1[P], 8[O],
ARG	45	CD	2	3	2[O],
ARG	85	CZ	9	3	5[C], 4[O],
ARG	85	NE	2	3	2[O],
THR	127	CG2	1	3	1[O],
HIS	130	CE1	25	3	12[O], 13[C],
HIS	130	ND1	19	3	10[C], 9[O],
HIS	130	CG	15	3	7[O], 8[C],
HIS	130	CD2	23	3	11[O], 12[C],
HIS	130	NE2	31	3	17[C], 14[O],
PHE	131	CG	20	3	12[O], 8[C],
PHE	131	CE1	31	3	12[O], 19[C],
PHE	131	CD2	32	3	16[C], 16[O],
PHE	131	CZ	43	3	20[O], 23[C],
PHE	131	CE2	46	3	24[O], 1[P], 21[C],
PHE	131	CD1	24	3	11[O], 13[C],
ASN	175	CG	23	3	11[O], 12[C],
ASN	175	ND2	32	3	15[O], 17[C],
ASN	175	OD1	22	3	11[C], 11[O],
GLU	176	OE1	50	3	23[O], 1[P], 1[S], 25[C],
GLU	176	CG	35	3	16[O], 19[C],
GLU	176	CD	50	3	1[S], 23[O], 26[C],
GLU	176	OE2	53	3	28[C], 24[O], 1[S],
ASN	178	ND2	2	3	2[O],
ASN	178	OD1	3	3	3[O],
ASN	178	CG	2	3	2[O],
ASN	179	OD1	29	3	15[O], 14[C],
ASN	179	CG	30	3	15[C], 15[O],
ASN	179	ND2	42	3	23[C], 18[O], 1[S],
ASN	182	ND2	5	3	2[C], 3[O],
PHE	187	CE1	21	3	2[P], 14[O], 5[C],
PHE	187	CD2	19	3	8[C], 11[O],
PHE	187	CG	9	3	4[C], 5[O],
PHE	187	CD1	11	3	4[C], 7[O],
PHE	187	CZ	37	3	16[C], 2[P], 19[O],
PHE	187	CE2	36	3	19[O], 2[P], 15[C],
THR	191	CG2	1	3	1[O],
THR	191	OG1	1	3	1[O],
ASN	192	OD1	2	3	2[O],
ASN	192	CG	2	3	2[O],
ASN	192	ND2	1	3	1[O],
MET	237	CE	21	3	12[O], 9[C],
MET	237	SD	9	3	5[O], 4[C],
MET	237	CG	2	3	2[O],
CYS	241	SG	12	3	6[C], 6[O],
ARG	263	CZ	10	3	5[O], 5[C],
ARG	263	CD	1	3	1[O],
ARG	263	NE	3	3	2[C], 1[O],
SER	311	OG	39	3	25[C], 1[S], 13[O],
TYR	313	CG	45	3	24[C], 3[P], 17[O], 1[S],
TYR	313	CZ	59	3	1[S], 29[O], 3[P], 26[C],
TYR	313	CE2	58	3	1[S], 3[P], 30[O], 24[C],
TYR	313	CD1	55	3	1[S], 3[P], 25[O], 26[C],
TYR	313	CE1	59	3	1[S], 28[O], 3[P], 27[C],
TYR	313	CD2	50	3	22[C], 1[S], 24[O], 3[P],
MET	314	SD	14	3	1[S], 6[O], 7[C],
MET	314	CE	29	3	15[O], 1[S], 13[C],
MET	314	CG	7	3	4[C], 3[O],
PHE	316	CE1	4	3	2[O], 2[C],
PHE	316	CD1	1	3	1[O],
PHE	316	CE2	5	3	3[O], 2[C],
PHE	316	CD2	2	3	2[O],
PHE	316	CZ	9	3	4[O], 5[C],
GLU	332	CD	4	3	2[C], 2[O],
GLU	332	OE1	6	3	3[O], 3[C],
GLU	332	OE2	4	3	2[O], 2[C],
TRP	347	CD2	3	3	3[O],
TRP	347	CZ2	4	3	1[P], 3[O],
TRP	347	CZ3	2	3	2[O],
TRP	347	CE3	3	3	3[O],
TRP	347	CD1	9	3	6[O], 3[P],
TRP	347	NE1	10	3	3[P], 7[O],
TRP	347	CG	8	3	3[P], 5[O],
TRP	347	CE2	6	3	5[O], 1[P],
TRP	349	NE1	30	3	12[C], 1[S], 3[P], 14[O],
TRP	349	CG	21	3	7[C], 11[O], 3[P],
TRP	349	CD1	20	3	11[O], 3[P], 6[C],
TRP	349	CE3	46	3	1[S], 24[O], 3[P], 18[C],
TRP	349	CZ3	60	3	1[S], 3[P], 28[O], 28[C],
TRP	349	CE2	42	3	1[S], 3[P], 23[O], 15[C],
TRP	349	CD2	38	3	20[O], 3[P], 1[S], 14[C],
TRP	349	CZ2	60	3	3[P], 29[O], 1[S], 27[C],
VAL	374	CG2	2	3	2[O],
GLU	375	CG	36	3	1[S], 17[O], 18[C],
GLU	375	OE1	53	3	24[O], 2[P], 1[S], 26[C],
GLU	375	OE2	40	3	1[S], 19[O], 20[C],
GLU	375	CD	43	3	23[C], 19[O], 1[S],
TRP	423	NE1	48	3	19[C], 1[S], 3[P], 25[O],
TRP	423	CZ3	32	3	16[C], 16[O],
TRP	423	CE3	34	3	1[P], 16[O], 17[C],
TRP	423	CE2	47	3	1[S], 24[O], 3[P], 19[C],
TRP	423	CD2	43	3	22[O], 2[P], 19[C],
TRP	423	CZ2	45	3	3[P], 23[O], 19[C],
TRP	423	CD1	48	3	19[C], 1[S], 3[P], 25[O],
TRP	423	CG	44	3	3[P], 22[O], 19[C],
LEU	428	CD2	14	3	8[O], 6[C],
LEU	428	CG	14	3	5[C], 9[O],
LEU	428	CD1	29	3	3[P], 14[O], 12[C],
VAL	429	CG1	2	3	2[O],
SER	430	OG	27	3	3[P], 15[O], 9[C],
THR	433	OG1	15	3	10[O], 3[P], 2[C],
THR	433	CG2	14	3	2[C], 9[O], 3[P],
GLU	435	OE2	8	3	2[P], 6[O],
LYS	438	CD	26	3	7[C], 3[P], 16[O],
LYS	438	CG	18	3	3[C], 12[O], 3[P],
LYS	438	NZ	42	3	1[S], 3[P], 22[O], 16[C],
LYS	438	CE	27	3	3[P], 16[O], 8[C],
TYR	440	CE2	41	3	1[S], 3[P], 20[O], 17[C],
TYR	440	CE1	39	3	3[P], 19[O], 1[S], 16[C],
TYR	440	CD1	32	3	12[C], 3[P], 17[O],
TYR	440	CZ	44	3	1[S], 3[P], 21[O], 19[C],
TYR	440	CD2	35	3	18[O], 3[P], 14[C],
TYR	440	CG	30	3	16[O], 3[P], 11[C],
Total = 130


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