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_9(4EDK/A) = [7.0]	Download	1375.20	1.85	MAIPQHTIDQILDRTDIVDLIGQRVKLKKTGRTYSGCCPFHQEKTPSFHVYRDKQYYHCFGCQANGNAIRFLMDIDNRNFIDVMKELSSNTGVELPKDNTDNKKLSYTRQVTKPSTPPKMVAEPTTQAPIEDQYNTFDPVYFDDPFAQFEQPFSFDEPVQEGNLYDLLENVAQFYEHQLPTSQKAKNYFKQRGLSDQTIQFWRLGYAPEDWQHLEKAFPYDIEGLKQLGLIRSSDSGRDFDLLRDRVIFPIRDPKGRVVGFGGRALNDEIKPKYINSPDSEVFHKNQLLYGLYEGRKLKANDWLMVEGYMDVIALQQYGITGAVATLGTASNTEHLNILFKQNNRITIAFDGDAAGQKAARRTLEIALPLLNDGRELKFFVLPNDHDPDSLIRREGVENFQKLLQQAPLLSDFVFAHLTGQHDISTPEGKSLVMGELRELTELLPKQGSFRYLLTQSFREKLGLGKRFTPQISHDASLSFNIQTKDEDFAIAILMHHPFLYIHFEGLRAYIPQDELLAKILAILNRIFDELPDDQELATYYVLGACSSYCHEIADIMQRTNIQALTQAPEVADKLAKEYALGLQERYLRQKLKSKISLVESRNLRQQLNELTKQISLRLLS
Complex: UTP_A_5(4EDR) / Model_10(4EDR/A) = [6.8]	Download	934.86	4.74	MAIPQHTIDQILDRTDIVDLIGQRVKLKKTGRTYSGCCPFHQEKTPSFHVYRDKQYYHCFGCQANGNAIRFLMDIDNRNFIDVMKELSSNTGVELPKDNTDNKKLSYTRQVTKPSTPPKMVAEPTTQAPIEDQYNTFDPVYFDDPFAQFEQPFSFDEPVQEGNLYDLLENVAQFYEHQLPTSQKAKNYFKQRGLSDQTIQFWRLGYAPEDWQHLEKAFPYDIEGLKQLGLIRSSDSGRDFDLLRDRVIFPIRDPKGRVVGFGGRALNDEIKPKYINSPDSEVFHKNQLLYGLYEGRKLKANDWLMVEGYMDVIALQQYGITGAVATLGTASNTEHLNILFKQNNRITIAFDGDAAGQKAARRTLEIALPLLNDGRELKFFVLPNDHDPDSLIRREGVENFQKLLQQAPLLSDFVFAHLTGQHDISTPEGKSLVMGELRELTELLPKQGSFRYLLTQSFREKLGLGKRFTPQISHDASLSFNIQTKDEDFAIAILMHHPFLYIHFEGLRAYIPQDELLAKILAILNRIFDELPDDQELATYYVLGACSSYCHEIADIMQRTNIQALTQAPEVADKLAKEYALGLQERYLRQKLKSKISLVESRNLRQQLNELTKQISLRLLS
Complex: ATP_A_4(4EDG) / Model_8(4EDG/A) = [6.7]	Download	1406.22	3.55	MAIPQHTIDQILDRTDIVDLIGQRVKLKKTGRTYSGCCPFHQEKTPSFHVYRDKQYYHCFGCQANGNAIRFLMDIDNRNFIDVMKELSSNTGVELPKDNTDNKKLSYTRQVTKPSTPPKMVAEPTTQAPIEDQYNTFDPVYFDDPFAQFEQPFSFDEPVQEGNLYDLLENVAQFYEHQLPTSQKAKNYFKQRGLSDQTIQFWRLGYAPEDWQHLEKAFPYDIEGLKQLGLIRSSDSGRDFDLLRDRVIFPIRDPKGRVVGFGGRALNDEIKPKYINSPDSEVFHKNQLLYGLYEGRKLKANDWLMVEGYMDVIALQQYGITGAVATLGTASNTEHLNILFKQNNRITIAFDGDAAGQKAARRTLEIALPLLNDGRELKFFVLPNDHDPDSLIRREGVENFQKLLQQAPLLSDFVFAHLTGQHDISTPEGKSLVMGELRELTELLPKQGSFRYLLTQSFREKLGLGKRFTPQISHDASLSFNIQTKDEDFAIAILMHHPFLYIHFEGLRAYIPQDELLAKILAILNRIFDELPDDQELATYYVLGACSSYCHEIADIMQRTNIQALTQAPEVADKLAKEYALGLQERYLRQKLKSKISLVESRNLRQQLNELTKQISLRLLS
Complex: CTP_A_2(4EE1) / Model_13(4EE1/A) = [6.2]	Download	1083.84	5.28	MAIPQHTIDQILDRTDIVDLIGQRVKLKKTGRTYSGCCPFHQEKTPSFHVYRDKQYYHCFGCQANGNAIRFLMDIDNRNFIDVMKELSSNTGVELPKDNTDNKKLSYTRQVTKPSTPPKMVAEPTTQAPIEDQYNTFDPVYFDDPFAQFEQPFSFDEPVQEGNLYDLLENVAQFYEHQLPTSQKAKNYFKQRGLSDQTIQFWRLGYAPEDWQHLEKAFPYDIEGLKQLGLIRSSDSGRDFDLLRDRVIFPIRDPKGRVVGFGGRALNDEIKPKYINSPDSEVFHKNQLLYGLYEGRKLKANDWLMVEGYMDVIALQQYGITGAVATLGTASNTEHLNILFKQNNRITIAFDGDAAGQKAARRTLEIALPLLNDGRELKFFVLPNDHDPDSLIRREGVENFQKLLQQAPLLSDFVFAHLTGQHDISTPEGKSLVMGELRELTELLPKQGSFRYLLTQSFREKLGLGKRFTPQISHDASLSFNIQTKDEDFAIAILMHHPFLYIHFEGLRAYIPQDELLAKILAILNRIFDELPDDQELATYYVLGACSSYCHEIADIMQRTNIQALTQAPEVADKLAKEYALGLQERYLRQKLKSKISLVESRNLRQQLNELTKQISLRLLS
Complex: G4P_A_3(4EDT) / Model_11(4EDT/A) = [4.7]	Download	1498.86	-1.73	MAIPQHTIDQILDRTDIVDLIGQRVKLKKTGRTYSGCCPFHQEKTPSFHVYRDKQYYHCFGCQANGNAIRFLMDIDNRNFIDVMKELSSNTGVELPKDNTDNKKLSYTRQVTKPSTPPKMVAEPTTQAPIEDQYNTFDPVYFDDPFAQFEQPFSFDEPVQEGNLYDLLENVAQFYEHQLPTSQKAKNYFKQRGLSDQTIQFWRLGYAPEDWQHLEKAFPYDIEGLKQLGLIRSSDSGRDFDLLRDRVIFPIRDPKGRVVGFGGRALNDEIKPKYINSPDSEVFHKNQLLYGLYEGRKLKANDWLMVEGYMDVIALQQYGITGAVATLGTASNTEHLNILFKQNNRITIAFDGDAAGQKAARRTLEIALPLLNDGRELKFFVLPNDHDPDSLIRREGVENFQKLLQQAPLLSDFVFAHLTGQHDISTPEGKSLVMGELRELTELLPKQGSFRYLLTQSFREKLGLGKRFTPQISHDASLSFNIQTKDEDFAIAILMHHPFLYIHFEGLRAYIPQDELLAKILAILNRIFDELPDDQELATYYVLGACSSYCHEIADIMQRTNIQALTQAPEVADKLAKEYALGLQERYLRQKLKSKISLVESRNLRQQLNELTKQISLRLLS
Consensus [pKd Mean = 6.28]	-	1259 (s=213)	2 (s=2)	MAIPQHTIDQILDRTDIVDLIGQRVKLKKTGRTYSGCCPFHQEKTPSFHVYRDKQYYHCFGCQANGNAIRFLMDIDNRNFIDVMKELSSNTGVELPKDNTDNKKLSYTRQVTKPSTPPKMVAEPTTQAPIEDQYNTFDPVYFDDPFAQFEQPFSFDEPVQEGNLYDLLENVAQFYEHQLPTSQKAKNYFKQRGLSDQTIQFWRLGYAPEDWQHLEKAFPYDIEGLKQLGLIRSSDSGRDFDLLRDRVIFPIRDPKGRVVGFGGRALNDEIKPKYINSPDSEVFHKNQLLYGLYEGRKLKANDWLMVEGYMDVIALQQYGITGAVATLGTASNTEHLNILFKQNNRITIAFDGDAAGQKAARRTLEIALPLLNDGRELKFFVLPNDHDPDSLIRREGVENFQKLLQQAPLLSDFVFAHLTGQHDISTPEGKSLVMGELRELTELLPKQGSFRYLLTQSFREKLGLGKRFTPQISHDASLSFNIQTKDEDFAIAILMHHPFLYIHFEGLRAYIPQDELLAKILAILNRIFDELPDDQELATYYVLGACSSYCHEIADIMQRTNIQALTQAPEVADKLAKEYALGLQERYLRQKLKSKISLVESRNLRQQLNELTKQISLRLLS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	188	CD2	5	8	5[O],
TYR	188	CD1	1	8	1[O],
TYR	188	CZ	24	8	18[O], 6[P],
TYR	188	CE2	20	8	14[O], 6[P],
TYR	188	CE1	17	8	5[P], 12[O],
ARG	192	NE	47	8	12[P], 35[O],
ARG	192	CZ	54	8	12[P], 42[O],
ARG	192	CD	30	8	24[O], 6[P],
ARG	192	CG	21	8	6[P], 15[O],
ARG	246	CZ	4	8	2[N], 2[O],
PHE	249	CZ	6	8	6[O],
PHE	249	CD2	1	8	1[O],
PHE	249	CE1	4	8	4[O],
PHE	249	CE2	6	8	6[O],
ILE	251	CD1	2	8	2[O],
ARG	264	CZ	61	8	12[P], 49[O],
ARG	264	CD	48	8	12[P], 36[O],
ARG	264	CG	47	8	29[O], 2[N], 4[C], 12[P],
ARG	264	NE	64	8	48[O], 1[C], 15[P],
ASP	268	OD1	1	8	1[N],
LYS	271	CD	18	8	8[C], 7[N], 3[O],
LYS	271	NZ	12	8	2[O], 4[C], 6[N],
LYS	271	CE	16	8	2[O], 8[C], 6[N],
LYS	271	CG	20	8	8[N], 8[C], 4[O],
PRO	272	CD	24	8	4[O], 11[C], 9[N],
PRO	272	CG	44	8	6[O], 22[C], 16[N],
LYS	273	CE	180	8	77[O], 17[P], 60[C], 26[N],
LYS	273	CD	160	8	52[C], 17[P], 21[N], 70[O],
LYS	273	NZ	179	8	19[P], 59[C], 22[N], 79[O],
LYS	273	CG	149	8	60[O], 48[C], 17[P], 24[N],
TYR	274	CD1	134	8	17[N], 17[P], 39[C], 61[O],
TYR	274	CE2	165	8	17[P], 52[C], 19[N], 77[O],
TYR	274	CG	154	8	19[N], 17[P], 51[C], 67[O],
TYR	274	CD2	180	8	17[P], 64[C], 22[N], 77[O],
TYR	274	CE1	133	8	68[O], 36[C], 17[P], 12[N],
TYR	274	CZ	147	8	14[N], 17[P], 41[C], 75[O],
ILE	275	CG1	22	8	5[O], 9[C], 8[N],
ILE	275	CD1	6	8	1[C], 3[N], 2[O],
ILE	275	CG2	6	8	4[N], 2[C],
ASN	276	CG	60	8	14[O], 13[N], 33[C],
ASN	276	ND2	73	8	15[N], 42[C], 16[O],
ASN	276	OD1	62	8	15[O], 14[N], 33[C],
LYS	285	NZ	1	8	1[N],
LYS	285	CG	2	8	1[N], 1[O],
LYS	285	CE	8	8	2[O], 3[C], 3[N],
LYS	285	CD	10	8	3[N], 4[C], 3[O],
TYR	290	CG	2	8	2[O],
VAL	306	CG2	4	8	4[O],
GLU	307	CD	82	8	4[N], 21[C], 13[P], 44[O],
GLU	307	OE1	68	8	36[O], 18[C], 10[P], 4[N],
GLU	307	OE2	95	8	5[N], 32[C], 12[P], 46[O],
GLU	307	CG	63	8	4[N], 16[C], 8[P], 35[O],
TYR	309	CE1	36	8	25[O], 8[C], 3[P],
TYR	309	CZ	65	8	36[O], 11[P], 16[C], 2[N],
TYR	309	CD1	30	8	20[O], 1[P], 9[C],
TYR	309	CG	47	8	24[O], 4[P], 19[C],
TYR	309	CE2	94	8	8[N], 29[C], 14[P], 43[O],
TYR	309	CD2	82	8	6[N], 9[P], 28[C], 39[O],
MET	310	CE	55	8	12[P], 43[O],
MET	310	CG	60	8	12[P], 2[C], 46[O],
MET	310	SD	47	8	12[P], 35[O],
ASP	311	OD1	73	8	5[C], 17[P], 51[O],
ASP	311	CG	76	8	47[O], 17[P], 12[C],
ASP	311	OD2	90	8	16[C], 17[P], 57[O],
VAL	312	CG2	4	8	4[O],
THR	326	OG1	35	8	12[O], 21[C], 2[N],
LEU	327	CG	16	8	9[O], 7[C],
LEU	327	CD1	6	8	5[O], 1[C],
LEU	327	CD2	24	8	11[O], 13[C],
THR	329	CG2	17	8	8[C], 4[N], 5[O],
THR	329	OG1	1	8	1[N],
ASP	351	OD2	105	8	62[O], 4[N], 17[P], 22[C],
ASP	351	CG	75	8	15[P], 14[C], 2[N], 44[O],
ASP	351	OD1	78	8	49[O], 13[P], 15[C], 1[N],
ASP	353	OD2	42	8	8[C], 8[P], 26[O],
ASP	353	CG	26	8	4[P], 3[C], 19[O],
ASP	353	OD1	25	8	19[O], 4[P], 2[C],
ASP	385	OD1	4	8	3[O], 1[P],
ASP	385	CG	1	8	1[O],
ASP	387	OD2	90	8	10[C], 18[P], 62[O],
ASP	387	OD1	60	8	1[C], 17[P], 42[O],
ASP	387	CG	72	8	4[C], 17[P], 51[O],
PRO	388	CD	14	8	1[P], 13[O],
ASP	389	CG	46	8	35[O], 11[P],
ASP	389	OD2	48	8	12[P], 36[O],
ASP	389	OD1	18	8	14[O], 4[P],
SER	390	OG	26	8	18[O], 8[P],
ARG	393	NE	1	8	1[O],
ARG	393	CZ	8	8	7[O], 1[P],
ARG	393	CD	6	8	6[O],
Total = 90


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