Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: ARE_B_6(3A6O) / Model_26(3A6O/B) = [6.0]	Download	2383.63	6.53	MNTLGDKLMELSAIYHGPESEYAYLYKDKKLHIRIRTKKGDIESINLHYGDPFIFMEEFYQDTKEMVKITSGTLFDHWQVEVSVDFARIQYLFELRDTEGQNILYGDKGCVENSLENLHAIGNGFKLPYLHEIDACKVPDWVSNTVWYQIFPERFANGNALLNPEGTLDWDSSVTPKSDDFFGGDLQGIIDHMDYLQDLGITGLYLCPIFESTSNHKYNTTDYFEIDRHFGDKETFRELVDQAHHRGMKVMLDAVFNHIASQSLQWKNVVKNGEQSAYKDWFHIQQFPVTTEKLVNKRDLPYHVFGFEDYMPKLNTANPEVKNYLLKVATYWIEEFNIDAWRLDVANEIDHQFWKDFRKAVLAKNPDLYILGEVWHTSQPWLNGDEFHAVMNYPLSDSIKDYFLRGIKKTDQFIDEINGESMYYKQQISEVMFNLLDSHDTERILWTANEDVQLVKSALAFLFLQKGTPCIYYVTELALTGGPDPDCRRCMPWERVSSDNDMLNFMKRLIKIRKYASVIISHGKYSLQEINSDLVALEWKYEGRILKAIFNQSTEDYLLEKEAVALASNCQELDNQLVISPDGFMIF
Complex: SUGAR_D_4(1J0J) / Model_25(1J0J/B) = [5.8]	Download	-	-	MNTLGDKLMELSAIYHGPESEYAYLYKDKKLHIRIRTKKGDIESINLHYGDPFIFMEEFYQDTKEMVKITSGTLFDHWQVEVSVDFARIQYLFELRDTEGQNILYGDKGCVENSLENLHAIGNGFKLPYLHEIDACKVPDWVSNTVWYQIFPERFANGNALLNPEGTLDWDSSVTPKSDDFFGGDLQGIIDHMDYLQDLGITGLYLCPIFESTSNHKYNTTDYFEIDRHFGDKETFRELVDQAHHRGMKVMLDAVFNHIASQSLQWKNVVKNGEQSAYKDWFHIQQFPVTTEKLVNKRDLPYHVFGFEDYMPKLNTANPEVKNYLLKVATYWIEEFNIDAWRLDVANEIDHQFWKDFRKAVLAKNPDLYILGEVWHTSQPWLNGDEFHAVMNYPLSDSIKDYFLRGIKKTDQFIDEINGESMYYKQQISEVMFNLLDSHDTERILWTANEDVQLVKSALAFLFLQKGTPCIYYVTELALTGGPDPDCRRCMPWERVSSDNDMLNFMKRLIKIRKYASVIISHGKYSLQEINSDLVALEWKYEGRILKAIFNQSTEDYLLEKEAVALASNCQELDNQLVISPDGFMIF
Complex: BCD_A_3(1GVI) / Model_2(1GVI/A) = [5.5]	Download	2259.01	9.58	MNTLGDKLMELSAIYHGPESEYAYLYKDKKLHIRIRTKKGDIESINLHYGDPFIFMEEFYQDTKEMVKITSGTLFDHWQVEVSVDFARIQYLFELRDTEGQNILYGDKGCVENSLENLHAIGNGFKLPYLHEIDACKVPDWVSNTVWYQIFPERFANGNALLNPEGTLDWDSSVTPKSDDFFGGDLQGIIDHMDYLQDLGITGLYLCPIFESTSNHKYNTTDYFEIDRHFGDKETFRELVDQAHHRGMKVMLDAVFNHIASQSLQWKNVVKNGEQSAYKDWFHIQQFPVTTEKLVNKRDLPYHVFGFEDYMPKLNTANPEVKNYLLKVATYWIEEFNIDAWRLDVANEIDHQFWKDFRKAVLAKNPDLYILGEVWHTSQPWLNGDEFHAVMNYPLSDSIKDYFLRGIKKTDQFIDEINGESMYYKQQISEVMFNLLDSHDTERILWTANEDVQLVKSALAFLFLQKGTPCIYYVTELALTGGPDPDCRRCMPWERVSSDNDMLNFMKRLIKIRKYASVIISHGKYSLQEINSDLVALEWKYEGRILKAIFNQSTEDYLLEKEAVALASNCQELDNQLVISPDGFMIF
Complex: MTT_D_4(1JIB) / Model_34(1JIB/B) = [4.6]	Download	2381.55	12.22	MNTLGDKLMELSAIYHGPESEYAYLYKDKKLHIRIRTKKGDIESINLHYGDPFIFMEEFYQDTKEMVKITSGTLFDHWQVEVSVDFARIQYLFELRDTEGQNILYGDKGCVENSLENLHAIGNGFKLPYLHEIDACKVPDWVSNTVWYQIFPERFANGNALLNPEGTLDWDSSVTPKSDDFFGGDLQGIIDHMDYLQDLGITGLYLCPIFESTSNHKYNTTDYFEIDRHFGDKETFRELVDQAHHRGMKVMLDAVFNHIASQSLQWKNVVKNGEQSAYKDWFHIQQFPVTTEKLVNKRDLPYHVFGFEDYMPKLNTANPEVKNYLLKVATYWIEEFNIDAWRLDVANEIDHQFWKDFRKAVLAKNPDLYILGEVWHTSQPWLNGDEFHAVMNYPLSDSIKDYFLRGIKKTDQFIDEINGESMYYKQQISEVMFNLLDSHDTERILWTANEDVQLVKSALAFLFLQKGTPCIYYVTELALTGGPDPDCRRCMPWERVSSDNDMLNFMKRLIKIRKYASVIISHGKYSLQEINSDLVALEWKYEGRILKAIFNQSTEDYLLEKEAVALASNCQELDNQLVISPDGFMIF
Consensus [pKd Mean = 5.47]	-	2341 (s=58)	9 (s=2)	MNTLGDKLMELSAIYHGPESEYAYLYKDKKLHIRIRTKKGDIESINLHYGDPFIFMEEFYQDTKEMVKITSGTLFDHWQVEVSVDFARIQYLFELRDTEGQNILYGDKGCVENSLENLHAIGNGFKLPYLHEIDACKVPDWVSNTVWYQIFPERFANGNALLNPEGTLDWDSSVTPKSDDFFGGDLQGIIDHMDYLQDLGITGLYLCPIFESTSNHKYNTTDYFEIDRHFGDKETFRELVDQAHHRGMKVMLDAVFNHIASQSLQWKNVVKNGEQSAYKDWFHIQQFPVTTEKLVNKRDLPYHVFGFEDYMPKLNTANPEVKNYLLKVATYWIEEFNIDAWRLDVANEIDHQFWKDFRKAVLAKNPDLYILGEVWHTSQPWLNGDEFHAVMNYPLSDSIKDYFLRGIKKTDQFIDEINGESMYYKQQISEVMFNLLDSHDTERILWTANEDVQLVKSALAFLFLQKGTPCIYYVTELALTGGPDPDCRRCMPWERVSSDNDMLNFMKRLIKIRKYASVIISHGKYSLQEINSDLVALEWKYEGRILKAIFNQSTEDYLLEKEAVALASNCQELDNQLVISPDGFMIF

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLN	149	OE1	8	4	2[C], 6[O],
GLN	149	CD	1	4	1[O],
PHE	151	CE2	25	4	12[O], 13[C],
PHE	151	CD2	9	4	6[O], 3[C],
PHE	151	CD1	4	4	3[O], 1[C],
PHE	151	CE1	13	4	5[C], 8[O],
PHE	151	CG	5	4	5[O],
PHE	151	CZ	24	4	12[O], 12[C],
LYS	177	NZ	2	4	2[O],
LYS	177	CE	1	4	1[O],
SER	178	OG	5	4	3[O], 2[C],
ASP	179	OD2	9	4	5[C], 4[O],
ASP	179	CG	5	4	2[O], 3[C],
ASP	179	OD1	6	4	2[O], 4[C],
TYR	205	CZ	4	4	1[C], 3[O],
TYR	205	CE2	2	4	2[O],
CYS	207	SG	9	4	1[C], 8[O],
PRO	208	CD	28	4	14[O], 14[C],
PRO	208	CG	31	4	14[O], 17[C],
SER	214	OG	27	4	14[O], 13[C],
ASN	215	OD1	17	4	10[C], 7[O],
ASN	215	CG	8	4	3[C], 5[O],
ASN	215	ND2	7	4	5[O], 2[C],
HIS	216	NE2	73	4	34[O], 39[C],
HIS	216	CE1	75	4	34[O], 41[C],
HIS	216	CD2	65	4	30[O], 35[C],
HIS	216	CG	72	4	40[C], 32[O],
HIS	216	ND1	72	4	32[O], 40[C],
TYR	218	CD1	80	4	1[N], 33[O], 46[C],
TYR	218	CE1	71	4	1[N], 31[O], 39[C],
TYR	218	CE2	76	4	42[C], 33[O], 1[N],
TYR	218	CZ	76	4	1[N], 33[O], 42[C],
TYR	218	CG	82	4	1[N], 45[C], 36[O],
TYR	218	CD2	82	4	38[O], 43[C], 1[N],
ASN	219	CG	33	4	21[C], 12[O],
ASN	219	OD1	35	4	20[C], 15[O],
ASN	219	ND2	36	4	16[O], 20[C],
ASP	253	OD2	20	4	9[O], 10[C], 1[N],
ASP	253	OD1	21	4	11[O], 10[C],
ASP	253	CG	15	4	8[C], 7[O],
VAL	255	CG2	15	4	10[C], 5[O],
VAL	255	CG1	22	4	15[C], 7[O],
ASN	257	CG	6	4	1[C], 5[O],
ASN	257	ND2	10	4	6[O], 4[C],
ASN	257	OD1	3	4	2[O], 1[C],
HIS	258	CG	16	4	10[O], 6[C],
HIS	258	ND1	26	4	10[O], 16[C],
HIS	258	CE1	56	4	1[N], 33[C], 22[O],
HIS	258	NE2	60	4	1[N], 39[C], 20[O],
HIS	258	CD2	33	4	16[O], 17[C],
PHE	305	CE1	129	4	52[O], 76[C], 1[N],
PHE	305	CD1	99	4	61[C], 37[O], 1[N],
PHE	305	CZ	152	4	61[O], 90[C], 1[N],
PHE	305	CG	91	4	1[N], 56[C], 34[O],
PHE	305	CD2	104	4	1[N], 62[C], 41[O],
PHE	305	CE2	134	4	1[N], 51[O], 82[C],
PHE	307	CG	2	4	1[O], 1[C],
PHE	307	CE1	1	4	1[C],
PHE	307	CE2	3	4	2[O], 1[C],
PHE	307	CD2	3	4	1[C], 2[O],
GLU	308	CG	38	4	15[O], 23[C],
GLU	308	CD	35	4	21[C], 14[O],
GLU	308	OE1	24	4	12[O], 12[C],
GLU	308	OE2	41	4	24[C], 17[O],
ASP	309	OD1	1	4	1[O],
TYR	310	CE1	1	4	1[O],
TYR	310	CG	4	4	4[O],
TYR	310	CD1	5	4	5[O],
MET	311	CE	79	4	34[O], 45[C],
MET	311	CG	41	4	14[O], 27[C],
MET	311	SD	71	4	29[O], 42[C],
ARG	342	CZ	44	4	25[C], 18[O], 1[N],
ARG	342	CD	11	4	5[O], 6[C],
ARG	342	CG	3	4	3[O],
ARG	342	NE	29	4	15[O], 13[C], 1[N],
ASP	344	OD1	87	4	39[O], 47[C], 1[N],
ASP	344	OD2	80	4	45[C], 34[O], 1[N],
ASP	344	CG	74	4	32[O], 41[C], 1[N],
VAL	345	CG2	83	4	37[O], 45[C], 1[N],
VAL	345	CG1	60	4	34[C], 25[O], 1[N],
ASN	347	OD1	39	4	21[C], 18[O],
ASN	347	ND2	37	4	21[C], 16[O],
ASN	347	CG	29	4	16[O], 13[C],
GLU	348	OE2	44	4	23[C], 21[O],
GLU	348	CD	25	4	13[O], 12[C],
GLU	348	OE1	16	4	7[C], 9[O],
GLU	348	CG	17	4	7[C], 10[O],
GLU	373	OE2	91	4	50[C], 40[O], 1[N],
GLU	373	OE1	81	4	1[N], 37[O], 43[C],
GLU	373	CG	68	4	30[O], 37[C], 1[N],
GLU	373	CD	85	4	37[O], 47[C], 1[N],
VAL	374	CG1	7	4	1[C], 6[O],
VAL	374	CG2	5	4	5[O],
TRP	375	CZ2	90	4	1[N], 40[O], 49[C],
TRP	375	CG	91	4	1[N], 48[C], 42[O],
TRP	375	CE3	94	4	1[N], 42[O], 51[C],
TRP	375	CZ3	82	4	45[C], 36[O], 1[N],
TRP	375	CD1	94	4	51[C], 42[O], 1[N],
TRP	375	CD2	95	4	52[C], 42[O], 1[N],
TRP	375	NE1	96	4	1[N], 52[C], 43[O],
TRP	375	CE2	97	4	45[O], 51[C], 1[N],
HIS	376	ND1	24	4	12[O], 12[C],
HIS	376	CD2	8	4	5[O], 3[C],
HIS	376	CE1	17	4	7[C], 10[O],
HIS	376	NE2	9	4	2[C], 7[O],
HIS	376	CG	15	4	6[C], 9[O],
MET	391	CE	16	4	8[O], 7[C], 1[N],
MET	391	CG	6	4	2[C], 4[O],
MET	391	SD	6	4	4[O], 2[C],
TYR	393	CD2	29	4	15[C], 14[O],
TYR	393	CD1	36	4	18[C], 18[O],
TYR	393	CE1	50	4	1[N], 23[O], 26[C],
TYR	393	CZ	49	4	27[C], 21[O], 1[N],
TYR	393	CG	30	4	15[O], 15[C],
TYR	393	CE2	43	4	21[O], 21[C], 1[N],
ASP	397	OD2	6	4	2[C], 4[O],
ASP	397	OD1	3	4	3[O],
ASP	397	CG	3	4	3[O],
LEU	435	CD1	2	4	2[O],
SER	438	OG	27	4	12[O], 14[C], 1[N],
HIS	439	CG	51	4	1[N], 23[O], 27[C],
HIS	439	NE2	72	4	1[N], 32[O], 39[C],
HIS	439	CE1	60	4	1[N], 34[C], 25[O],
HIS	439	ND1	43	4	1[N], 20[O], 22[C],
HIS	439	CD2	62	4	1[N], 34[C], 27[O],
ASP	440	OD1	130	4	74[C], 55[O], 1[N],
ASP	440	OD2	118	4	1[N], 49[O], 68[C],
ASP	440	CG	127	4	54[O], 72[C], 1[N],
THR	441	OG1	3	4	3[O],
THR	441	CG2	19	4	9[O], 10[C],
PRO	483	CG	2	4	2[O],
ASP	484	CG	77	4	36[O], 41[C],
ASP	484	OD2	68	4	35[C], 33[O],
ASP	484	OD1	83	4	46[C], 37[O],
PRO	485	CG	11	4	8[O], 3[C],
PRO	485	CD	16	4	11[O], 5[C],
CYS	487	SG	2	4	2[O],
ARG	488	CG	12	4	8[O], 4[C],
ARG	488	NE	47	4	24[C], 23[O],
ARG	488	CZ	66	4	30[O], 36[C],
ARG	488	CD	25	4	14[O], 11[C],
Total = 141


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