Atome 2 Filter

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

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: 2BO_C_6(4WXG) / Model_21(4WXG/C) = [6.5]	Download	1236.49	-2.44	MVDYKTFDPDLWAAIAKEEERQEHNLELIASENFVSEAVMAAQGSILTNKYAEGYPGHRYYGGCEFVDIVENLAIDRAKELFGAKFANVQPHSGSQANTAAYLALVEPGDTILGMDLSAGGHLTHGSPVNFSGKTYHFVAYGVDPTTEVIDYNVVRILARKHQPKLIVAGASAYGRTIDFAKFREIADEVGAKLMVDMAHIAGLVAAGLHPNPVPYADITTTTTHKTLRGPRGGMILTNDEALAKKINSAVFPGIQGGPLEHVIAGKAVAFKEALDPAFKEYSEQIIANAKAMVKVFNQAIGTRVISGATDNHLMLIDVRELGINGKEAESILDSVNITVNKNSIPFETLSPFKTSGIRIGTPAITTRGFKEEDAVKVAELVVKALQAKDDNAQLDEVKTGVRELTEKFPLHKK
Complex: PLG_C_6(4WXF) / Model_22(4WXF/C) = [5.4]	Download	780.68	-2.24	MVDYKTFDPDLWAAIAKEEERQEHNLELIASENFVSEAVMAAQGSILTNKYAEGYPGHRYYGGCEFVDIVENLAIDRAKELFGAKFANVQPHSGSQANTAAYLALVEPGDTILGMDLSAGGHLTHGSPVNFSGKTYHFVAYGVDPTTEVIDYNVVRILARKHQPKLIVAGASAYGRTIDFAKFREIADEVGAKLMVDMAHIAGLVAAGLHPNPVPYADITTTTTHKTLRGPRGGMILTNDEALAKKINSAVFPGIQGGPLEHVIAGKAVAFKEALDPAFKEYSEQIIANAKAMVKVFNQAIGTRVISGATDNHLMLIDVRELGINGKEAESILDSVNITVNKNSIPFETLSPFKTSGIRIGTPAITTRGFKEEDAVKVAELVVKALQAKDDNAQLDEVKTGVRELTEKFPLHKK
Complex: PLP_C_3(1YJS) / Model_10(1YJS/A) = [4.4]	Download	712.43	-4.95	MVDYKTFDPDLWAAIAKEEERQEHNLELIASENFVSEAVMAAQGSILTNKYAEGYPGHRYYGGCEFVDIVENLAIDRAKELFGAKFANVQPHSGSQANTAAYLALVEPGDTILGMDLSAGGHLTHGSPVNFSGKTYHFVAYGVDPTTEVIDYNVVRILARKHQPKLIVAGASAYGRTIDFAKFREIADEVGAKLMVDMAHIAGLVAAGLHPNPVPYADITTTTTHKTLRGPRGGMILTNDEALAKKINSAVFPGIQGGPLEHVIAGKAVAFKEALDPAFKEYSEQIIANAKAMVKVFNQAIGTRVISGATDNHLMLIDVRELGINGKEAESILDSVNITVNKNSIPFETLSPFKTSGIRIGTPAITTRGFKEEDAVKVAELVVKALQAKDDNAQLDEVKTGVRELTEKFPLHKK
Consensus [pKd Mean = 5.43]	-	909 (s=232)	-3 (s=1)	MVDYKTFDPDLWAAIAKEEERQEHNLELIASENFVSEAVMAAQGSILTNKYAEGYPGHRYYGGCEFVDIVENLAIDRAKELFGAKFANVQPHSGSQANTAAYLALVEPGDTILGMDLSAGGHLTHGSPVNFSGKTYHFVAYGVDPTTEVIDYNVVRILARKHQPKLIVAGASAYGRTIDFAKFREIADEVGAKLMVDMAHIAGLVAAGLHPNPVPYADITTTTTHKTLRGPRGGMILTNDEALAKKINSAVFPGIQGGPLEHVIAGKAVAFKEALDPAFKEYSEQIIANAKAMVKVFNQAIGTRVISGATDNHLMLIDVRELGINGKEAESILDSVNITVNKNSIPFETLSPFKTSGIRIGTPAITTRGFKEEDAVKVAELVVKALQAKDDNAQLDEVKTGVRELTEKFPLHKK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	29	CD1	3	3	3[O],
ILE	29	CG2	13	3	6[O], 7[C],
ILE	29	CG1	3	3	3[O],
SER	31	OG	31	3	11[O], 17[C], 3[N],
GLU	32	CG	6	3	3[C], 3[O],
GLU	32	OE2	6	3	3[C], 3[O],
GLU	32	OE1	3	3	3[O],
GLU	32	CD	4	3	3[O], 1[C],
SER	93	OG	24	3	12[O], 9[C], 3[P],
SER	95	OG	43	3	3[P], 21[C], 6[N], 13[O],
GLN	96	CD	8	3	3[P], 5[O],
GLN	96	NE2	9	3	2[P], 1[C], 6[O],
GLN	96	CG	3	3	3[O],
GLN	96	OE1	11	3	9[O], 2[P],
ASN	98	OD1	27	3	21[C], 3[N], 3[O],
ASN	98	ND2	39	3	3[P], 24[C], 3[N], 9[O],
ASN	98	CG	30	3	6[O], 3[N], 21[C],
HIS	122	ND1	59	3	3[P], 32[C], 6[N], 18[O],
HIS	122	CE1	62	3	21[O], 32[C], 6[N], 3[P],
HIS	122	NE2	63	3	22[O], 32[C], 6[N], 3[P],
HIS	122	CG	59	3	3[P], 32[C], 6[N], 18[O],
HIS	122	CD2	62	3	3[P], 6[N], 32[C], 21[O],
LEU	123	CD2	5	3	2[O], 3[C],
LEU	123	CD1	17	3	2[N], 12[C], 3[O],
LEU	123	CG	10	3	1[O], 2[N], 7[C],
THR	124	OG1	44	3	24[C], 6[N], 11[O], 3[P],
THR	124	CG2	41	3	22[C], 4[N], 12[O], 3[P],
HIS	125	CE1	25	3	19[C], 3[N], 3[O],
HIS	125	NE2	26	3	3[N], 20[C], 3[O],
HIS	125	ND1	25	3	3[O], 19[C], 3[N],
HIS	125	CD2	25	3	3[O], 3[N], 19[C],
HIS	125	CG	18	3	15[C], 3[N],
VAL	168	CG1	2	3	2[C],
SER	172	OG	51	3	6[N], 32[C], 13[O],
MET	195	CE	6	3	3[N], 3[C],
ASP	197	CG	33	3	3[N], 24[C], 6[O],
ASP	197	OD2	36	3	6[N], 24[C], 6[O],
ASP	197	OD1	34	3	6[O], 24[C], 4[N],
HIS	200	CG	43	3	6[N], 28[C], 9[O],
HIS	200	CE1	43	3	10[O], 6[N], 27[C],
HIS	200	CD2	45	3	5[N], 29[C], 11[O],
HIS	200	NE2	44	3	5[N], 29[C], 10[O],
HIS	200	ND1	40	3	9[O], 5[N], 26[C],
THR	221	CG2	1	3	1[N],
THR	221	OG1	15	3	3[N], 12[C],
THR	222	OG1	12	3	3[N], 9[C],
THR	223	CG2	53	3	3[P], 28[C], 6[N], 16[O],
THR	223	OG1	51	3	6[N], 27[C], 15[O], 3[P],
THR	224	OG1	3	3	3[O],
HIS	225	CE1	39	3	4[N], 20[C], 12[O], 3[P],
HIS	225	NE2	56	3	3[P], 6[N], 26[C], 21[O],
HIS	225	CG	23	3	11[O], 8[C], 1[N], 3[P],
HIS	225	ND1	29	3	3[P], 12[O], 13[C], 1[N],
HIS	225	CD2	45	3	3[N], 21[C], 18[O], 3[P],
LYS	226	CD	58	3	3[P], 6[N], 31[C], 18[O],
LYS	226	NZ	63	3	22[O], 32[C], 6[N], 3[P],
LYS	226	CE	63	3	22[O], 6[N], 32[C], 3[P],
LYS	226	CG	56	3	18[O], 30[C], 6[N], 2[P],
ARG	232	CD	11	3	8[O], 3[P],
ARG	232	NE	9	3	3[P], 6[O],
ARG	232	CZ	10	3	1[C], 6[O], 3[P],
ARG	232	CG	11	3	8[O], 3[P],
HIS	313	NE2	3	3	3[O],
LEU	314	CD2	5	3	4[O], 1[C],
ASN	341	CG	12	3	6[C], 6[O],
ASN	341	ND2	13	3	7[C], 6[O],
ASN	341	OD1	13	3	7[C], 6[O],
ASN	343	OD1	4	3	2[O], 2[C],
ASN	343	ND2	10	3	5[C], 5[O],
ASN	343	CG	3	3	2[O], 1[C],
ARG	359	CG	9	3	6[O], 3[C],
ARG	359	CZ	25	3	10[O], 12[C], 3[N],
ARG	359	CD	14	3	8[C], 6[O],
ARG	359	NE	20	3	8[C], 3[N], 9[O],
Total = 74


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