Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: AGS_A_5(1OYY) / Model_1(1OYY/A) = [7.4]	Download	1268.98	13.46	MARERSGKMNDLLKQYFGYDEFRPGQKEIIQKVIDQENVLGIMPTGSGKSICYQLPALLLDGLTVVVSPLISLMKDQVDAANQLGIPATFINSSLDGYETARRFQEIDRQQYRLLYIAPERFIMPDFIQAMKRWNVRMIAIDEAHCISQWGHDFRPSYLQMANQLDQLPNRPVIVALTATATVQVAADIKRLLKIPENNHIQTGFERENLRFQVIKDQKKEQYLIEYLKINKNQSGIIYAATRKEVDRLYHLLKKFDFSVGRYHGGLNENERTEMQEAFLYDRLQLIVATNAFGMGINKSNVRFVIHYQIPGSLEAYYQEAGRAGRDGLSSEAILLFSPQDIQVQKFFIQQSQREEGQKQKEYEKLKAMTEYVYIESCLQQYILNYFGETSSPCNRCGNCLDDREIVEVTTEAQMVLSCLKRMGENYGKQMLMKVLAGSKEQKLQALGFGHLSTYGLMKNQSQKETMQLIEYLISNGYLLTINGEYPVLKVTERGIQVLKGQESVYRKEPKKVQQLSDEETDTLFEVLRELRTDLASEAGVPPYVVFSDSTLKEMSRIRPSSRLEMLQIKGVGQSKLDKYGEAFLSRIKNADSNVLDK
Complex: ADP_B_4(5LB3) / Model_59(5LB3/B) = [6.7]	Download	999.31	26.86	MARERSGKMNDLLKQYFGYDEFRPGQKEIIQKVIDQENVLGIMPTGSGKSICYQLPALLLDGLTVVVSPLISLMKDQVDAANQLGIPATFINSSLDGYETARRFQEIDRQQYRLLYIAPERFIMPDFIQAMKRWNVRMIAIDEAHCISQWGHDFRPSYLQMANQLDQLPNRPVIVALTATATVQVAADIKRLLKIPENNHIQTGFERENLRFQVIKDQKKEQYLIEYLKINKNQSGIIYAATRKEVDRLYHLLKKFDFSVGRYHGGLNENERTEMQEAFLYDRLQLIVATNAFGMGINKSNVRFVIHYQIPGSLEAYYQEAGRAGRDGLSSEAILLFSPQDIQVQKFFIQQSQREEGQKQKEYEKLKAMTEYVYIESCLQQYILNYFGETSSPCNRCGNCLDDREIVEVTTEAQMVLSCLKRMGENYGKQMLMKVLAGSKEQKLQALGFGHLSTYGLMKNQSQKETMQLIEYLISNGYLLTINGEYPVLKVTERGIQVLKGQESVYRKEPKKVQQLSDEETDTLFEVLRELRTDLASEAGVPPYVVFSDSTLKEMSRIRPSSRLEMLQIKGVGQSKLDKYGEAFLSRIKNADSNVLDK
Consensus [pKd Mean = 7.05]	-	1134 (s=134)	20 (s=6)	MARERSGKMNDLLKQYFGYDEFRPGQKEIIQKVIDQENVLGIMPTGSGKSICYQLPALLLDGLTVVVSPLISLMKDQVDAANQLGIPATFINSSLDGYETARRFQEIDRQQYRLLYIAPERFIMPDFIQAMKRWNVRMIAIDEAHCISQWGHDFRPSYLQMANQLDQLPNRPVIVALTATATVQVAADIKRLLKIPENNHIQTGFERENLRFQVIKDQKKEQYLIEYLKINKNQSGIIYAATRKEVDRLYHLLKKFDFSVGRYHGGLNENERTEMQEAFLYDRLQLIVATNAFGMGINKSNVRFVIHYQIPGSLEAYYQEAGRAGRDGLSSEAILLFSPQDIQVQKFFIQQSQREEGQKQKEYEKLKAMTEYVYIESCLQQYILNYFGETSSPCNRCGNCLDDREIVEVTTEAQMVLSCLKRMGENYGKQMLMKVLAGSKEQKLQALGFGHLSTYGLMKNQSQKETMQLIEYLISNGYLLTINGEYPVLKVTERGIQVLKGQESVYRKEPKKVQQLSDEETDTLFEVLRELRTDLASEAGVPPYVVFSDSTLKEMSRIRPSSRLEMLQIKGVGQSKLDKYGEAFLSRIKNADSNVLDK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LEU	13	CD2	13	2	7[N], 6[C],
LEU	13	CG	16	2	8[C], 8[N],
LEU	13	CD1	21	2	10[N], 10[C], 1[O],
PHE	17	CD1	13	2	2[O], 7[C], 4[N],
PHE	17	CG	14	2	5[N], 2[O], 7[C],
PHE	17	CE2	1	2	1[O],
PHE	17	CE1	5	2	1[N], 2[C], 2[O],
PHE	17	CZ	1	2	1[O],
PHE	17	CD2	2	2	1[N], 1[O],
TYR	19	CZ	38	2	20[C], 8[O], 10[N],
TYR	19	CE1	36	2	7[O], 19[C], 10[N],
TYR	19	CD1	32	2	10[N], 5[O], 17[C],
TYR	19	CE2	37	2	10[N], 7[O], 20[C],
TYR	19	CG	31	2	10[N], 16[C], 5[O],
TYR	19	CD2	32	2	10[N], 17[C], 5[O],
ASP	20	CG	2	2	1[N], 1[C],
ASP	20	OD2	2	2	1[C], 1[N],
GLU	21	CD	4	2	2[N], 2[C],
GLU	21	OE1	2	2	2[N],
GLU	21	CG	8	2	3[C], 5[N],
GLU	21	OE2	4	2	2[C], 2[N],
PHE	22	CE1	9	2	5[N], 4[C],
PHE	22	CE2	3	2	2[N], 1[C],
PHE	22	CG	10	2	6[N], 4[C],
PHE	22	CZ	4	2	2[C], 2[N],
PHE	22	CD2	5	2	2[C], 3[N],
PHE	22	CD1	14	2	8[C], 6[N],
ARG	23	NE	43	2	2[P], 10[N], 20[C], 11[O],
ARG	23	CD	43	2	11[O], 20[C], 10[N], 2[P],
ARG	23	CG	30	2	4[O], 16[C], 10[N],
ARG	23	CZ	44	2	20[C], 12[O], 2[P], 10[N],
PRO	24	CD	2	2	1[C], 1[N],
GLN	26	CD	31	2	10[N], 14[C], 7[O],
GLN	26	OE1	25	2	12[C], 3[O], 10[N],
GLN	26	CG	17	2	8[N], 9[C],
GLN	26	NE2	46	2	20[C], 13[O], 10[N], 3[P],
ILE	30	CD1	6	2	3[N], 3[C],
ILE	30	CG1	2	2	2[N],
MET	43	CG	8	2	1[P], 7[O],
MET	43	CE	3	2	2[O], 1[N],
MET	43	SD	12	2	1[C], 7[O], 3[P], 1[N],
PRO	44	CG	3	2	3[O],
PRO	44	CD	4	2	1[P], 3[O],
THR	45	OG1	10	2	2[P], 7[O], 1[S],
THR	45	CG2	16	2	1[C], 10[O], 1[S], 4[P],
SER	47	OG	27	2	17[O], 3[C], 1[S], 5[P], 1[N],
LYS	49	CG	22	2	16[O], 1[S], 5[P],
LYS	49	NZ	24	2	1[S], 16[O], 2[C], 5[P],
LYS	49	CD	19	2	5[P], 13[O], 1[S],
LYS	49	CE	22	2	5[P], 1[S], 16[O],
SER	50	OG	40	2	5[P], 2[N], 12[C], 20[O], 1[S],
ILE	51	CG1	37	2	1[P], 10[N], 10[O], 16[C],
ILE	51	CD1	37	2	17[C], 9[O], 10[N], 1[P],
ILE	51	CG2	30	2	1[P], 10[N], 12[C], 7[O],
CYS	52	SG	7	2	2[N], 5[O],
TYR	53	CD1	2	2	2[O],
TYR	53	CE1	3	2	3[O],
TYR	53	CE2	3	2	3[O],
TYR	53	CD2	2	2	2[O],
TYR	53	CZ	6	2	5[O], 1[P],
GLN	54	CD	8	2	2[P], 6[O],
GLN	54	OE1	15	2	1[N], 2[P], 5[C], 7[O],
GLN	54	NE2	9	2	7[O], 2[P],
GLN	54	CG	2	2	2[O],
LEU	55	CG	1	2	1[N],
LEU	55	CD1	5	2	3[N], 2[C],
LEU	70	CD2	1	2	1[O],
LEU	73	CD1	6	2	4[O], 2[P],
LEU	73	CD2	4	2	3[O], 1[P],
LEU	73	CG	3	2	3[O],
GLN	77	NE2	21	2	4[P], 13[O], 4[C],
GLN	77	OE1	16	2	3[C], 10[O], 3[P],
GLN	77	CG	5	2	1[P], 4[O],
GLN	77	CD	13	2	9[O], 1[C], 3[P],
LEU	84	CG	1	2	1[O],
LEU	84	CD1	1	2	1[O],
LEU	84	CD2	1	2	1[O],
ASP	142	CG	7	2	2[P], 5[O],
ASP	142	OD1	13	2	3[P], 10[O],
ASP	142	OD2	16	2	11[O], 5[P],
GLU	143	OE1	7	2	2[P], 4[O], 1[S],
GLU	143	CD	9	2	2[P], 6[O], 1[S],
GLU	143	OE2	13	2	9[O], 1[S], 3[P],
GLU	143	CG	1	2	1[O],
HIS	145	CE1	1	2	1[O],
LEU	177	CD2	6	2	1[P], 5[O],
LEU	177	CG	2	2	2[O],
THR	178	OG1	2	2	2[O],
THR	180	OG1	4	2	2[O], 1[S], 1[P],
ASN	298	CG	13	2	3[P], 1[S], 6[O], 3[C],
ASN	298	OD1	7	2	1[S], 3[O], 1[C], 2[P],
ASN	298	ND2	15	2	3[P], 1[S], 3[C], 8[O],
SER	300	OG	1	2	1[O],
TYR	318	CZ	1	2	1[O],
TYR	318	CE2	2	2	1[P], 1[O],
TYR	318	CD2	1	2	1[O],
GLN	319	CG	4	2	1[S], 2[O], 1[P],
GLN	319	CD	4	2	1[P], 1[S], 2[O],
GLN	319	NE2	2	2	2[O],
GLN	319	OE1	4	2	2[O], 1[S], 1[P],
ARG	323	CD	1	2	1[S],
ARG	323	CZ	3	2	1[O], 1[S], 1[P],
ARG	323	NE	1	2	1[S],
ARG	323	CG	1	2	1[S],
ARG	326	CG	8	2	3[C], 4[O], 1[S],
ARG	326	NE	14	2	2[C], 8[O], 1[S], 3[P],
ARG	326	CD	13	2	7[O], 3[C], 1[S], 2[P],
ARG	326	CZ	17	2	3[P], 1[S], 3[C], 10[O],
Total = 108


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