Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: GTP_A_5(4EDK) / Model_49(4EDK/A) = [6.9]	Download	1427.72	5.00	MAQRIPQEVIETVRSQTNIVEVIGQYVQLKKSGKNYLGLCPFHEERTPSFSVAEDKQIFHCFGCGKGGNVFTFLQELEGLSFPEAVVKVADFEQIPLEDQWRQRTIAVQNPESATGKLIAAHEKAAEIYHHMLLHTKAGQPALEYLQSRGLSLELIEEFNIGFAPNERSFLQQVFKNESISNELLERSGLFVTHDDGRMSDRFYQRVMFPLRNSQGQTIGFSGRWLAPEKGQEKDQPKYLNSPETELFNKRQVLFNLDKARSDIRKNGEILLFEGFMDVIAAWQAGIKTGLASMGTSLTAQQIQQMEKLTKELVFCYDGDNAGFEATNRGIELLRQNSRLALSVVVVPEKLDPDEYLRKYGEASFQELVAHGRETVFTFKSRYLKQGKNLDNEKDKIEYLEELLVELSRVVSPIEQDMYLSQLSTEFQIGRETIQKQLRDLRRTNQQNRQEPQESQHTQVTRQETARKKRPLTQVEKAEQILLYRAFKEVSVRNILKEREFQFIHDAYAEVYFLFDAYVSQHYEFNLAEFLDFLQDENLRRLVVEIEYLPVAEESSPREIQDLLDVISKSGLADEITLKKQMQQEARRTGNKQLELELTIEIINLTKQLKQAK
Complex: UTP_A_5(4EDR) / Model_6(4EDR/A) = [6.9]	Download	1139.52	-3.19	MAQRIPQEVIETVRSQTNIVEVIGQYVQLKKSGKNYLGLCPFHEERTPSFSVAEDKQIFHCFGCGKGGNVFTFLQELEGLSFPEAVVKVADFEQIPLEDQWRQRTIAVQNPESATGKLIAAHEKAAEIYHHMLLHTKAGQPALEYLQSRGLSLELIEEFNIGFAPNERSFLQQVFKNESISNELLERSGLFVTHDDGRMSDRFYQRVMFPLRNSQGQTIGFSGRWLAPEKGQEKDQPKYLNSPETELFNKRQVLFNLDKARSDIRKNGEILLFEGFMDVIAAWQAGIKTGLASMGTSLTAQQIQQMEKLTKELVFCYDGDNAGFEATNRGIELLRQNSRLALSVVVVPEKLDPDEYLRKYGEASFQELVAHGRETVFTFKSRYLKQGKNLDNEKDKIEYLEELLVELSRVVSPIEQDMYLSQLSTEFQIGRETIQKQLRDLRRTNQQNRQEPQESQHTQVTRQETARKKRPLTQVEKAEQILLYRAFKEVSVRNILKEREFQFIHDAYAEVYFLFDAYVSQHYEFNLAEFLDFLQDENLRRLVVEIEYLPVAEESSPREIQDLLDVISKSGLADEITLKKQMQQEARRTGNKQLELELTIEIINLTKQLKQAK
Complex: ATP_A_4(4EDG) / Model_4(4EDG/A) = [6.8]	Download	1379.61	3.00	MAQRIPQEVIETVRSQTNIVEVIGQYVQLKKSGKNYLGLCPFHEERTPSFSVAEDKQIFHCFGCGKGGNVFTFLQELEGLSFPEAVVKVADFEQIPLEDQWRQRTIAVQNPESATGKLIAAHEKAAEIYHHMLLHTKAGQPALEYLQSRGLSLELIEEFNIGFAPNERSFLQQVFKNESISNELLERSGLFVTHDDGRMSDRFYQRVMFPLRNSQGQTIGFSGRWLAPEKGQEKDQPKYLNSPETELFNKRQVLFNLDKARSDIRKNGEILLFEGFMDVIAAWQAGIKTGLASMGTSLTAQQIQQMEKLTKELVFCYDGDNAGFEATNRGIELLRQNSRLALSVVVVPEKLDPDEYLRKYGEASFQELVAHGRETVFTFKSRYLKQGKNLDNEKDKIEYLEELLVELSRVVSPIEQDMYLSQLSTEFQIGRETIQKQLRDLRRTNQQNRQEPQESQHTQVTRQETARKKRPLTQVEKAEQILLYRAFKEVSVRNILKEREFQFIHDAYAEVYFLFDAYVSQHYEFNLAEFLDFLQDENLRRLVVEIEYLPVAEESSPREIQDLLDVISKSGLADEITLKKQMQQEARRTGNKQLELELTIEIINLTKQLKQAK
Complex: CTP_A_2(4EE1) / Model_9(4EE1/A) = [6.2]	Download	1244.02	-2.17	MAQRIPQEVIETVRSQTNIVEVIGQYVQLKKSGKNYLGLCPFHEERTPSFSVAEDKQIFHCFGCGKGGNVFTFLQELEGLSFPEAVVKVADFEQIPLEDQWRQRTIAVQNPESATGKLIAAHEKAAEIYHHMLLHTKAGQPALEYLQSRGLSLELIEEFNIGFAPNERSFLQQVFKNESISNELLERSGLFVTHDDGRMSDRFYQRVMFPLRNSQGQTIGFSGRWLAPEKGQEKDQPKYLNSPETELFNKRQVLFNLDKARSDIRKNGEILLFEGFMDVIAAWQAGIKTGLASMGTSLTAQQIQQMEKLTKELVFCYDGDNAGFEATNRGIELLRQNSRLALSVVVVPEKLDPDEYLRKYGEASFQELVAHGRETVFTFKSRYLKQGKNLDNEKDKIEYLEELLVELSRVVSPIEQDMYLSQLSTEFQIGRETIQKQLRDLRRTNQQNRQEPQESQHTQVTRQETARKKRPLTQVEKAEQILLYRAFKEVSVRNILKEREFQFIHDAYAEVYFLFDAYVSQHYEFNLAEFLDFLQDENLRRLVVEIEYLPVAEESSPREIQDLLDVISKSGLADEITLKKQMQQEARRTGNKQLELELTIEIINLTKQLKQAK
Complex: 0O2_A_3(4EDV) / Model_8(4EDV/A) = [4.9]	Download	1595.32	-3.48	MAQRIPQEVIETVRSQTNIVEVIGQYVQLKKSGKNYLGLCPFHEERTPSFSVAEDKQIFHCFGCGKGGNVFTFLQELEGLSFPEAVVKVADFEQIPLEDQWRQRTIAVQNPESATGKLIAAHEKAAEIYHHMLLHTKAGQPALEYLQSRGLSLELIEEFNIGFAPNERSFLQQVFKNESISNELLERSGLFVTHDDGRMSDRFYQRVMFPLRNSQGQTIGFSGRWLAPEKGQEKDQPKYLNSPETELFNKRQVLFNLDKARSDIRKNGEILLFEGFMDVIAAWQAGIKTGLASMGTSLTAQQIQQMEKLTKELVFCYDGDNAGFEATNRGIELLRQNSRLALSVVVVPEKLDPDEYLRKYGEASFQELVAHGRETVFTFKSRYLKQGKNLDNEKDKIEYLEELLVELSRVVSPIEQDMYLSQLSTEFQIGRETIQKQLRDLRRTNQQNRQEPQESQHTQVTRQETARKKRPLTQVEKAEQILLYRAFKEVSVRNILKEREFQFIHDAYAEVYFLFDAYVSQHYEFNLAEFLDFLQDENLRRLVVEIEYLPVAEESSPREIQDLLDVISKSGLADEITLKKQMQQEARRTGNKQLELELTIEIINLTKQLKQAK
Consensus [pKd Mean = 6.34]	-	1357 (s=156)	0 (s=3)	MAQRIPQEVIETVRSQTNIVEVIGQYVQLKKSGKNYLGLCPFHEERTPSFSVAEDKQIFHCFGCGKGGNVFTFLQELEGLSFPEAVVKVADFEQIPLEDQWRQRTIAVQNPESATGKLIAAHEKAAEIYHHMLLHTKAGQPALEYLQSRGLSLELIEEFNIGFAPNERSFLQQVFKNESISNELLERSGLFVTHDDGRMSDRFYQRVMFPLRNSQGQTIGFSGRWLAPEKGQEKDQPKYLNSPETELFNKRQVLFNLDKARSDIRKNGEILLFEGFMDVIAAWQAGIKTGLASMGTSLTAQQIQQMEKLTKELVFCYDGDNAGFEATNRGIELLRQNSRLALSVVVVPEKLDPDEYLRKYGEASFQELVAHGRETVFTFKSRYLKQGKNLDNEKDKIEYLEELLVELSRVVSPIEQDMYLSQLSTEFQIGRETIQKQLRDLRRTNQQNRQEPQESQHTQVTRQETARKKRPLTQVEKAEQILLYRAFKEVSVRNILKEREFQFIHDAYAEVYFLFDAYVSQHYEFNLAEFLDFLQDENLRRLVVEIEYLPVAEESSPREIQDLLDVISKSGLADEITLKKQMQQEARRTGNKQLELELTIEIINLTKQLKQAK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	145	CZ	24	7	6[P], 18[O],
TYR	145	CD2	5	7	5[O],
TYR	145	CE2	20	7	6[P], 14[O],
TYR	145	CD1	1	7	1[O],
TYR	145	CE1	17	7	12[O], 5[P],
ARG	149	NE	47	7	35[O], 12[P],
ARG	149	CZ	54	7	42[O], 12[P],
ARG	149	CG	21	7	15[O], 6[P],
ARG	149	CD	30	7	6[P], 24[O],
ARG	206	CZ	4	7	2[N], 2[O],
PHE	209	CZ	6	7	6[O],
PHE	209	CD2	1	7	1[O],
PHE	209	CE2	6	7	6[O],
PHE	209	CE1	4	7	4[O],
LEU	211	CD2	3	7	3[O],
LEU	211	CD1	2	7	2[O],
SER	222	OG	58	7	32[C], 13[O], 13[N],
ARG	224	CG	47	7	2[N], 29[O], 4[C], 12[P],
ARG	224	CZ	61	7	49[O], 12[P],
ARG	224	CD	48	7	36[O], 12[P],
ARG	224	NE	64	7	48[O], 1[C], 15[P],
TRP	225	CE2	34	7	18[O], 5[C], 5[P], 6[N],
TRP	225	CZ3	7	7	7[O],
TRP	225	CD2	15	7	3[C], 11[O], 1[N],
TRP	225	CD1	42	7	11[N], 1[P], 16[C], 14[O],
TRP	225	CE3	1	7	1[O],
TRP	225	CZ2	34	7	18[O], 5[P], 6[C], 5[N],
TRP	225	NE1	57	7	18[C], 5[P], 23[O], 11[N],
TRP	225	CG	13	7	3[C], 8[O], 2[N],
GLU	233	CG	20	7	3[O], 8[C], 9[N],
GLU	233	CD	31	7	15[C], 3[O], 13[N],
GLU	233	OE1	35	7	15[N], 17[C], 3[O],
GLU	233	OE2	34	7	17[C], 3[O], 14[N],
GLN	236	CG	1	7	1[O],
GLN	236	CD	1	7	1[O],
PRO	237	CD	24	7	9[N], 4[O], 11[C],
PRO	237	CG	44	7	16[N], 6[O], 22[C],
LYS	238	CD	160	7	21[N], 70[O], 17[P], 52[C],
LYS	238	CG	149	7	17[P], 48[C], 60[O], 24[N],
LYS	238	NZ	177	7	58[C], 19[P], 79[O], 21[N],
LYS	238	CE	177	7	25[N], 77[O], 17[P], 58[C],
TYR	239	CD1	134	7	17[P], 39[C], 61[O], 17[N],
TYR	239	CG	153	7	50[C], 17[P], 67[O], 19[N],
TYR	239	CZ	147	7	14[N], 17[P], 41[C], 75[O],
TYR	239	CE1	133	7	12[N], 68[O], 36[C], 17[P],
TYR	239	CE2	165	7	17[P], 52[C], 77[O], 19[N],
TYR	239	CD2	176	7	22[N], 60[C], 17[P], 77[O],
LEU	240	CD1	15	7	4[C], 3[O], 8[N],
LEU	240	CG	6	7	2[C], 4[N],
ASN	241	OD1	62	7	15[O], 33[C], 14[N],
ASN	241	ND2	70	7	15[N], 39[C], 16[O],
ASN	241	CG	60	7	14[O], 33[C], 13[N],
LYS	250	NZ	1	7	1[N],
LYS	250	CG	2	7	1[N], 1[O],
LYS	250	CE	8	7	2[O], 3[C], 3[N],
LYS	250	CD	10	7	3[N], 3[O], 4[C],
PHE	255	CD2	2	7	2[O],
PHE	255	CG	3	7	3[O],
GLU	274	CD	78	7	13[P], 19[C], 44[O], 2[N],
GLU	274	OE2	89	7	46[O], 12[P], 28[C], 3[N],
GLU	274	CG	60	7	2[N], 35[O], 8[P], 15[C],
GLU	274	OE1	65	7	2[N], 36[O], 17[C], 10[P],
PHE	276	CD2	75	7	5[P], 28[C], 36[O], 6[N],
PHE	276	CE1	33	7	24[O], 1[P], 8[C],
PHE	276	CD1	26	7	10[C], 16[O],
PHE	276	CG	43	7	18[C], 3[P], 22[O],
PHE	276	CE2	86	7	9[P], 30[C], 39[O], 8[N],
PHE	276	CZ	62	7	18[C], 7[P], 33[O], 4[N],
MET	277	CG	60	7	2[C], 12[P], 46[O],
MET	277	SD	47	7	35[O], 12[P],
MET	277	CE	55	7	12[P], 43[O],
ASP	278	CG	76	7	47[O], 17[P], 12[C],
ASP	278	OD2	90	7	57[O], 17[P], 16[C],
ASP	278	OD1	73	7	17[P], 5[C], 51[O],
VAL	279	CG2	4	7	4[O],
SER	293	OG	31	7	12[O], 18[C], 1[N],
MET	294	CE	45	7	8[N], 14[O], 23[C],
MET	294	SD	29	7	1[N], 12[O], 16[C],
MET	294	CG	21	7	11[O], 10[C],
THR	296	CG2	14	7	5[O], 5[C], 4[N],
THR	296	OG1	1	7	1[N],
TYR	317	CD2	1	7	1[C],
ASP	318	OD1	78	7	1[N], 13[P], 15[C], 49[O],
ASP	318	CG	74	7	1[N], 14[C], 15[P], 44[O],
ASP	318	OD2	102	7	2[N], 21[C], 17[P], 62[O],
ASP	320	CG	26	7	19[O], 4[P], 3[C],
ASP	320	OD2	42	7	26[O], 8[P], 8[C],
ASP	320	OD1	25	7	4[P], 2[C], 19[O],
ASN	321	ND2	2	7	2[O],
ASN	321	CG	2	7	2[O],
ARG	329	CZ	1	7	1[N],
LYS	350	CG	1	7	1[O],
ASP	352	OD2	90	7	62[O], 18[P], 10[C],
ASP	352	OD1	60	7	42[O], 1[C], 17[P],
ASP	352	CG	72	7	4[C], 17[P], 51[O],
PRO	353	CD	14	7	1[P], 13[O],
ASP	354	OD1	18	7	14[O], 4[P],
ASP	354	CG	46	7	11[P], 35[O],
ASP	354	OD2	48	7	36[O], 12[P],
GLU	355	OE1	28	7	20[O], 6[P], 2[C],
GLU	355	CG	32	7	22[O], 10[P],
GLU	355	CD	43	7	29[O], 12[P], 2[C],
GLU	355	OE2	50	7	36[O], 11[P], 3[C],
ARG	358	CZ	8	7	7[O], 1[P],
ARG	358	CD	6	7	6[O],
ARG	358	NE	1	7	1[O],
Total = 106


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