Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: ADP_A_2(5DGX) / Model_48(5DGX/A) = [6.5]	Download	1372.66	16.61	MKKTFSSLKRLARYIRPYRETFLLVILFTVLTVAFNVALPYVTGLPTTEISRNIANGESINFSYIFKCLIWITVVGIGYCISQLLSGVLMTNVVQSAMHDLRRDIEEKINRLPVSYFDKNQQGNILSRVTNDVDAVSGALQQAFIGIVNAILGITLAAAMMFYIQPMMALISMIMIPTSIWISKRVINASQKYFQSMQNSLGELNGYVQENMTGFSVLKVYGREKETLEGFKKVNHSLKYFGFRAAFISGLMMPLVQLTAYATYIGMAVLGSFYVITGAIVVGQLQAFIQYIWQISQPMGNVTQLSSVLQSASAATKRVFEILDEPEEKENKVDASLPETILGDVTFDHVDFAYDPKKPLIQDLNFEVKAGQTVAVVGPTGAGKTTLINLLMRFYDVDKGAIRIDGIDTKSMSRSDVRSLFGMVLQDAWLYQGTIADNIRFGKLDATDYEVVDAAKTANVDHFIRTMPDGYDMAINSEGDNVSLGQKQLLTIARAVVSDPKILILDEATSSVDTRLEALIQKAMDRVMEGRTSFVIAHRLSTIRDADLILVMDQGQIIEKGTHESLLAQGGFYEKLYNSQFAEEAE
Complex: ACP_A_4(4AYX) / Model_17(4AYX/A) = [5.4]	Download	1573.73	17.43	MKKTFSSLKRLARYIRPYRETFLLVILFTVLTVAFNVALPYVTGLPTTEISRNIANGESINFSYIFKCLIWITVVGIGYCISQLLSGVLMTNVVQSAMHDLRRDIEEKINRLPVSYFDKNQQGNILSRVTNDVDAVSGALQQAFIGIVNAILGITLAAAMMFYIQPMMALISMIMIPTSIWISKRVINASQKYFQSMQNSLGELNGYVQENMTGFSVLKVYGREKETLEGFKKVNHSLKYFGFRAAFISGLMMPLVQLTAYATYIGMAVLGSFYVITGAIVVGQLQAFIQYIWQISQPMGNVTQLSSVLQSASAATKRVFEILDEPEEKENKVDASLPETILGDVTFDHVDFAYDPKKPLIQDLNFEVKAGQTVAVVGPTGAGKTTLINLLMRFYDVDKGAIRIDGIDTKSMSRSDVRSLFGMVLQDAWLYQGTIADNIRFGKLDATDYEVVDAAKTANVDHFIRTMPDGYDMAINSEGDNVSLGQKQLLTIARAVVSDPKILILDEATSSVDTRLEALIQKAMDRVMEGRTSFVIAHRLSTIRDADLILVMDQGQIIEKGTHESLLAQGGFYEKLYNSQFAEEAE
Consensus [pKd Mean = 5.95]	-	1473 (s=100)	17 (s=0)	MKKTFSSLKRLARYIRPYRETFLLVILFTVLTVAFNVALPYVTGLPTTEISRNIANGESINFSYIFKCLIWITVVGIGYCISQLLSGVLMTNVVQSAMHDLRRDIEEKINRLPVSYFDKNQQGNILSRVTNDVDAVSGALQQAFIGIVNAILGITLAAAMMFYIQPMMALISMIMIPTSIWISKRVINASQKYFQSMQNSLGELNGYVQENMTGFSVLKVYGREKETLEGFKKVNHSLKYFGFRAAFISGLMMPLVQLTAYATYIGMAVLGSFYVITGAIVVGQLQAFIQYIWQISQPMGNVTQLSSVLQSASAATKRVFEILDEPEEKENKVDASLPETILGDVTFDHVDFAYDPKKPLIQDLNFEVKAGQTVAVVGPTGAGKTTLINLLMRFYDVDKGAIRIDGIDTKSMSRSDVRSLFGMVLQDAWLYQGTIADNIRFGKLDATDYEVVDAAKTANVDHFIRTMPDGYDMAINSEGDNVSLGQKQLLTIARAVVSDPKILILDEATSSVDTRLEALIQKAMDRVMEGRTSFVIAHRLSTIRDADLILVMDQGQIIEKGTHESLLAQGGFYEKLYNSQFAEEAE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	114	CG1	2	2	1[N], 1[C],
ASP	118	CG	8	2	4[C], 4[N],
ASP	118	OD1	8	2	4[N], 4[C],
ASP	118	OD2	10	2	5[N], 5[C],
PHE	352	CZ	6	2	3[C], 3[N],
PHE	352	CD2	12	2	6[C], 3[O], 3[N],
PHE	352	CE2	22	2	8[N], 3[O], 11[C],
TYR	354	CD2	41	2	10[O], 1[P], 20[C], 10[N],
TYR	354	CG	41	2	20[C], 10[O], 1[P], 10[N],
TYR	354	CZ	45	2	10[N], 13[O], 2[P], 20[C],
TYR	354	CE1	44	2	20[C], 2[P], 12[O], 10[N],
TYR	354	CE2	43	2	10[N], 20[C], 2[P], 11[O],
TYR	354	CD1	42	2	10[O], 2[P], 20[C], 10[N],
ASP	355	CG	3	2	2[N], 1[C],
ASP	355	OD2	4	2	2[N], 2[C],
ASP	355	OD1	3	2	2[N], 1[C],
PRO	356	CD	1	2	1[C],
LYS	357	NZ	14	2	3[N], 3[O], 8[C],
LYS	357	CE	12	2	3[N], 6[C], 3[O],
LYS	357	CG	12	2	6[C], 3[O], 3[N],
LYS	357	CD	15	2	3[N], 3[O], 9[C],
LYS	358	NZ	17	2	2[N], 9[C], 1[P], 5[O],
LYS	358	CD	14	2	2[N], 8[C], 4[O],
LYS	358	CE	14	2	2[N], 8[C], 4[O],
LYS	358	CG	12	2	7[C], 3[O], 2[N],
PRO	359	CD	10	2	2[N], 3[O], 5[C],
PRO	359	CG	17	2	3[N], 4[O], 1[P], 9[C],
LEU	360	CD2	30	2	4[N], 11[C], 12[O], 3[P],
LEU	360	CD1	25	2	1[P], 8[O], 11[C], 5[N],
LEU	360	CG	26	2	3[N], 11[C], 2[P], 10[O],
VAL	376	CG1	3	2	1[P], 2[O],
PRO	379	CD	2	2	2[O],
PRO	379	CG	1	2	1[O],
THR	380	CG2	25	2	15[O], 5[P], 5[C],
THR	380	OG1	13	2	1[C], 3[P], 9[O],
LYS	384	CG	20	2	2[C], 5[P], 13[O],
LYS	384	NZ	21	2	2[C], 5[P], 14[O],
LYS	384	CE	19	2	1[C], 13[O], 5[P],
LYS	384	CD	16	2	1[C], 11[O], 4[P],
THR	385	CG2	26	2	2[N], 14[O], 5[P], 5[C],
THR	385	OG1	26	2	5[C], 5[P], 16[O],
THR	386	CG2	30	2	11[O], 2[P], 13[C], 4[N],
THR	386	OG1	51	2	19[O], 4[P], 20[C], 8[N],
LEU	387	CG	1	2	1[O],
ILE	388	CD1	1	2	1[O],
ILE	388	CG1	1	2	1[O],
ASN	389	CG	9	2	4[O], 1[P], 2[C], 2[N],
ASN	389	OD1	3	2	1[N], 2[O],
ASN	389	ND2	19	2	4[N], 2[P], 7[O], 6[C],
TYR	395	CE1	16	2	10[C], 6[N],
TYR	395	CZ	19	2	10[C], 9[N],
TYR	395	CG	3	2	3[N],
TYR	395	CE2	15	2	7[N], 7[C], 1[O],
TYR	395	CD2	9	2	1[O], 4[C], 4[N],
TYR	395	CD1	9	2	5[N], 4[C],
GLN	426	OE1	11	2	3[P], 7[O], 1[C],
GLN	426	CG	5	2	4[O], 1[P],
GLN	426	CD	7	2	4[O], 2[P], 1[C],
GLN	426	NE2	7	2	2[P], 4[O], 1[C],
ASP	506	OD2	12	2	1[C], 3[P], 8[O],
ASP	506	CG	8	2	6[O], 2[P],
ASP	506	OD1	11	2	1[C], 2[P], 8[O],
THR	509	OG1	4	2	3[O], 1[P],
THR	509	CG2	5	2	1[P], 3[O], 1[C],
ILE	536	CG2	13	2	9[O], 3[P], 1[C],
ILE	536	CD1	9	2	2[P], 7[O],
ILE	536	CG1	6	2	4[O], 2[P],
HIS	538	ND1	4	2	1[P], 3[O],
HIS	538	NE2	12	2	3[P], 8[O], 1[C],
HIS	538	CG	3	2	1[P], 2[O],
HIS	538	CD2	3	2	2[O], 1[P],
HIS	538	CE1	12	2	3[P], 8[O], 1[C],
MET	552	SD	10	2	2[P], 7[O], 1[C],
MET	552	CE	7	2	6[O], 1[P],
MET	552	CG	2	2	2[O],
Total = 75


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