Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: GDP_A_2(2BM1) / Model_9(2BM1/A) = [7.4]	Download	911.56	6.06	MTREFSLQNTRNIGIMAHIDAGKTTATERILYYTGKIHKIGETHEGASQMDWMEQEQERGITITSAATTAQWKGHRINIIDTPGHVDFTVEVERSLRVLDGAVTVLDAQSGVEPQTETVWRQATTYGVPRIVFANKMDKIGADFLYSVSTLHDRLQANAHPIQLPIGAEDDFTGIIDLVTMKAEMYTNDLGTEIEETEIPEEYRELAEEWREKLVEAVAETDEELTLKYLEGEEITEAELKEGIRRATVNVEFYPVLCGSAFKNKGVQLLLDAVLDYLPSPLDIPAIKGIDPKTDEEVERPADDSAPFSALAFKVMTDPFVGRLTFFRVYSGVLQSGSYVQNATKGKRERVGRILQMHANSRSEISEVYAGDIAAAVGLKDTTTGDTLCDEKSLVILESMEFPEPVIQVAIEPKSKADQDKMGVALQKLSEEDPTFRAETNVETGETIIAGMGELHLDIIVDRMRREFKVEANVGAPQVSYRETFRAGTQAEGKFVRQSGGKGQYGHVWIEFTPNEEGAGFEFENAIVGGVVPREYIPAVETGLKDAMENGVLAGYPLVDIKAKLYDGSYHDVDSNETAFRVAASMALRAAAKKANPVILEPIMAVEVVIPEDYLGDVMGHVTARRGRVEGMEARAGGQQVVRAMVPLAEMFGYATTLRSATQGRGTFTMTFDHYEDVPKSVQEEIIKKNGGKAE
Complex: GCP_A_2(2J7K) / Model_5(2J7K/A) = [7.2]	Download	1180.07	3.37	MTREFSLQNTRNIGIMAHIDAGKTTATERILYYTGKIHKIGETHEGASQMDWMEQEQERGITITSAATTAQWKGHRINIIDTPGHVDFTVEVERSLRVLDGAVTVLDAQSGVEPQTETVWRQATTYGVPRIVFANKMDKIGADFLYSVSTLHDRLQANAHPIQLPIGAEDDFTGIIDLVTMKAEMYTNDLGTEIEETEIPEEYRELAEEWREKLVEAVAETDEELTLKYLEGEEITEAELKEGIRRATVNVEFYPVLCGSAFKNKGVQLLLDAVLDYLPSPLDIPAIKGIDPKTDEEVERPADDSAPFSALAFKVMTDPFVGRLTFFRVYSGVLQSGSYVQNATKGKRERVGRILQMHANSRSEISEVYAGDIAAAVGLKDTTTGDTLCDEKSLVILESMEFPEPVIQVAIEPKSKADQDKMGVALQKLSEEDPTFRAETNVETGETIIAGMGELHLDIIVDRMRREFKVEANVGAPQVSYRETFRAGTQAEGKFVRQSGGKGQYGHVWIEFTPNEEGAGFEFENAIVGGVVPREYIPAVETGLKDAMENGVLAGYPLVDIKAKLYDGSYHDVDSNETAFRVAASMALRAAAKKANPVILEPIMAVEVVIPEDYLGDVMGHVTARRGRVEGMEARAGGQQVVRAMVPLAEMFGYATTLRSATQGRGTFTMTFDHYEDVPKSVQEEIIKKNGGKAE
Consensus [pKd Mean = 7.30]	-	1045 (s=134)	4 (s=1)	MTREFSLQNTRNIGIMAHIDAGKTTATERILYYTGKIHKIGETHEGASQMDWMEQEQERGITITSAATTAQWKGHRINIIDTPGHVDFTVEVERSLRVLDGAVTVLDAQSGVEPQTETVWRQATTYGVPRIVFANKMDKIGADFLYSVSTLHDRLQANAHPIQLPIGAEDDFTGIIDLVTMKAEMYTNDLGTEIEETEIPEEYRELAEEWREKLVEAVAETDEELTLKYLEGEEITEAELKEGIRRATVNVEFYPVLCGSAFKNKGVQLLLDAVLDYLPSPLDIPAIKGIDPKTDEEVERPADDSAPFSALAFKVMTDPFVGRLTFFRVYSGVLQSGSYVQNATKGKRERVGRILQMHANSRSEISEVYAGDIAAAVGLKDTTTGDTLCDEKSLVILESMEFPEPVIQVAIEPKSKADQDKMGVALQKLSEEDPTFRAETNVETGETIIAGMGELHLDIIVDRMRREFKVEANVGAPQVSYRETFRAGTQAEGKFVRQSGGKGQYGHVWIEFTPNEEGAGFEFENAIVGGVVPREYIPAVETGLKDAMENGVLAGYPLVDIKAKLYDGSYHDVDSNETAFRVAASMALRAAAKKANPVILEPIMAVEVVIPEDYLGDVMGHVTARRGRVEGMEARAGGQQVVRAMVPLAEMFGYATTLRSATQGRGTFTMTFDHYEDVPKSVQEEIIKKNGGKAE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	15	CG2	4	2	3[O], 1[P],
HIS	18	CD2	2	2	2[O],
HIS	18	ND1	1	2	1[O],
HIS	18	CG	3	2	3[O],
ILE	19	CG2	10	2	6[O], 3[P], 1[C],
ILE	19	CD1	16	2	2[C], 4[P], 10[O],
ILE	19	CG1	21	2	3[C], 13[O], 5[P],
ASP	20	OD2	41	2	15[C], 3[N], 18[O], 5[P],
ASP	20	CG	43	2	14[C], 2[N], 22[O], 5[P],
ASP	20	OD1	43	2	14[C], 2[N], 22[O], 5[P],
LYS	23	CD	18	2	13[O], 4[P], 1[C],
LYS	23	CG	20	2	14[O], 5[P], 1[C],
LYS	23	NZ	17	2	11[O], 4[P], 2[C],
LYS	23	CE	16	2	1[C], 4[P], 11[O],
THR	24	CG2	23	2	15[O], 5[P], 3[C],
THR	24	OG1	25	2	16[O], 5[P], 4[C],
THR	25	OG1	53	2	21[O], 8[N], 4[P], 20[C],
THR	25	CG2	47	2	17[O], 8[N], 2[P], 20[C],
THR	27	OG1	3	2	3[O],
ARG	29	CD	1	2	1[N],
ARG	29	CG	4	2	1[O], 2[N], 1[C],
THR	82	CG2	1	2	1[O],
HIS	85	CG	2	2	2[O],
HIS	85	CD2	2	2	2[O],
VAL	105	CG2	2	2	2[O],
VAL	105	CG1	11	2	2[N], 6[O], 1[P], 2[C],
ASP	107	CG	18	2	2[O], 7[N], 9[C],
ASP	107	OD1	22	2	8[C], 4[O], 10[N],
ASP	107	OD2	18	2	11[C], 5[N], 2[O],
GLN	109	CG	2	2	2[N],
GLN	109	NE2	5	2	1[C], 4[N],
GLN	109	CD	5	2	3[N], 2[C],
GLN	109	OE1	7	2	1[O], 4[N], 2[C],
GLN	115	OE1	1	2	1[O],
PHE	133	CD2	3	2	2[O], 1[N],
PHE	133	CZ	5	2	2[C], 1[N], 2[O],
PHE	133	CE2	8	2	2[N], 2[O], 4[C],
PHE	133	CE1	1	2	1[O],
ASN	135	OD1	44	2	13[O], 10[N], 2[P], 19[C],
ASN	135	CG	29	2	12[C], 10[N], 7[O],
ASN	135	ND2	24	2	10[N], 2[O], 12[C],
LYS	136	CE	51	2	20[C], 10[N], 18[O], 3[P],
LYS	136	NZ	52	2	20[C], 10[N], 18[O], 4[P],
LYS	136	CG	36	2	20[C], 10[N], 6[O],
LYS	136	CD	41	2	20[C], 10[O], 10[N], 1[P],
MET	137	CG	2	2	2[O],
ASP	138	CG	21	2	9[C], 2[O], 10[N],
ASP	138	OD2	22	2	10[N], 2[O], 10[C],
ASP	138	OD1	24	2	10[N], 2[O], 12[C],
LYS	139	CG	18	2	9[C], 2[O], 7[N],
LYS	139	CD	24	2	12[C], 9[N], 3[O],
LYS	139	NZ	31	2	16[C], 9[N], 6[O],
LYS	139	CE	33	2	17[C], 10[N], 6[O],
PHE	172	CD2	1	2	1[O],
PHE	172	CE2	2	2	2[O],
SER	260	OG	22	2	10[C], 2[O], 10[N],
PHE	262	CE1	34	2	8[O], 10[N], 16[C],
PHE	262	CE2	28	2	4[O], 10[N], 14[C],
PHE	262	CD2	29	2	5[O], 10[N], 14[C],
PHE	262	CD1	37	2	18[C], 10[N], 9[O],
PHE	262	CZ	29	2	4[O], 10[N], 15[C],
PHE	262	CG	35	2	17[C], 10[N], 8[O],
LYS	263	CG	17	2	8[C], 7[N], 2[O],
LYS	263	NZ	10	2	4[C], 1[O], 5[N],
LYS	263	CD	15	2	2[O], 6[N], 7[C],
LYS	263	CE	15	2	2[O], 6[N], 7[C],
LYS	265	CG	1	2	1[O],
VAL	267	CG2	2	2	2[O],
Total = 68


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