Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: VAL_C_6(2BO9) / Model_35(2BO9/A) = [3.8]	Download	6051.08	20.43	MRWILFIGALIGSSICGQEKFFGDQVLRINVRNGDEISKLSQLVNSNNLKLNFWKSPSSFNRPVDVLVPSVSLQAFKSFLRSQGLEYAVTIEDLQALLDNEDDEMQHNEGQERSSNNFNYGAYHSLEAIYHEMDNIAADFPDLARRVKIGHSFENRPMYVLKFSTGKGVRRPAVWLNAGIHSREWISQATAIWTARKIVSDYQRDPAITSILEKMDIFLLPVANPDGYVYTQTQNRLWRKTRSRNPGSSCIGADPNRNWNASFAGKGASDNPCSEVYHGPHANSEVEVKSVVDFIQKHGNFKGFIDLHSYSQLLMYPYGYSVKKAPDAEELDKVARLAAKALASVSGTEYQVGPTCTTVYPASGSSIDWAYDNGIKFAFTFELRDTGTYGFLLPANQIIPTAEETWLGLKTIMEHVRDNLY
Complex: CIT_A_4(3KGQ) / Model_12(3KGQ/A) = [3.8]	Download	338.63	11.76	MRWILFIGALIGSSICGQEKFFGDQVLRINVRNGDEISKLSQLVNSNNLKLNFWKSPSSFNRPVDVLVPSVSLQAFKSFLRSQGLEYAVTIEDLQALLDNEDDEMQHNEGQERSSNNFNYGAYHSLEAIYHEMDNIAADFPDLARRVKIGHSFENRPMYVLKFSTGKGVRRPAVWLNAGIHSREWISQATAIWTARKIVSDYQRDPAITSILEKMDIFLLPVANPDGYVYTQTQNRLWRKTRSRNPGSSCIGADPNRNWNASFAGKGASDNPCSEVYHGPHANSEVEVKSVVDFIQKHGNFKGFIDLHSYSQLLMYPYGYSVKKAPDAEELDKVARLAAKALASVSGTEYQVGPTCTTVYPASGSSIDWAYDNGIKFAFTFELRDTGTYGFLLPANQIIPTAEETWLGLKTIMEHVRDNLY
Complex: 0X9_A_3(4Z65) / Model_37(4Z65/A) = [3.6]	Download	440.65	3.09	MRWILFIGALIGSSICGQEKFFGDQVLRINVRNGDEISKLSQLVNSNNLKLNFWKSPSSFNRPVDVLVPSVSLQAFKSFLRSQGLEYAVTIEDLQALLDNEDDEMQHNEGQERSSNNFNYGAYHSLEAIYHEMDNIAADFPDLARRVKIGHSFENRPMYVLKFSTGKGVRRPAVWLNAGIHSREWISQATAIWTARKIVSDYQRDPAITSILEKMDIFLLPVANPDGYVYTQTQNRLWRKTRSRNPGSSCIGADPNRNWNASFAGKGASDNPCSEVYHGPHANSEVEVKSVVDFIQKHGNFKGFIDLHSYSQLLMYPYGYSVKKAPDAEELDKVARLAAKALASVSGTEYQVGPTCTTVYPASGSSIDWAYDNGIKFAFTFELRDTGTYGFLLPANQIIPTAEETWLGLKTIMEHVRDNLY
Complex: GLU_A_4(1DTD) / Model_10(1DTD/A) = [3.2]	Download	7481.16	27.13	MRWILFIGALIGSSICGQEKFFGDQVLRINVRNGDEISKLSQLVNSNNLKLNFWKSPSSFNRPVDVLVPSVSLQAFKSFLRSQGLEYAVTIEDLQALLDNEDDEMQHNEGQERSSNNFNYGAYHSLEAIYHEMDNIAADFPDLARRVKIGHSFENRPMYVLKFSTGKGVRRPAVWLNAGIHSREWISQATAIWTARKIVSDYQRDPAITSILEKMDIFLLPVANPDGYVYTQTQNRLWRKTRSRNPGSSCIGADPNRNWNASFAGKGASDNPCSEVYHGPHANSEVEVKSVVDFIQKHGNFKGFIDLHSYSQLLMYPYGYSVKKAPDAEELDKVARLAAKALASVSGTEYQVGPTCTTVYPASGSSIDWAYDNGIKFAFTFELRDTGTYGFLLPANQIIPTAEETWLGLKTIMEHVRDNLY
Consensus [pKd Mean = 3.60]	-	3577 (s=3228)	15 (s=9)	MRWILFIGALIGSSICGQEKFFGDQVLRINVRNGDEISKLSQLVNSNNLKLNFWKSPSSFNRPVDVLVPSVSLQAFKSFLRSQGLEYAVTIEDLQALLDNEDDEMQHNEGQERSSNNFNYGAYHSLEAIYHEMDNIAADFPDLARRVKIGHSFENRPMYVLKFSTGKGVRRPAVWLNAGIHSREWISQATAIWTARKIVSDYQRDPAITSILEKMDIFLLPVANPDGYVYTQTQNRLWRKTRSRNPGSSCIGADPNRNWNASFAGKGASDNPCSEVYHGPHANSEVEVKSVVDFIQKHGNFKGFIDLHSYSQLLMYPYGYSVKKAPDAEELDKVARLAAKALASVSGTEYQVGPTCTTVYPASGSSIDWAYDNGIKFAFTFELRDTGTYGFLLPANQIIPTAEETWLGLKTIMEHVRDNLY

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	180	CG1	3	4	3[O],
ILE	180	CD1	4	4	1[C], 3[O],
ILE	180	CG2	22	4	11[O], 10[C], 1[N],
HIS	181	CE1	44	4	17[O], 21[C], 5[N], 1[S],
HIS	181	CG	30	4	1[S], 12[C], 4[N], 13[O],
HIS	181	ND1	42	4	17[O], 1[S], 4[N], 20[C],
HIS	181	NE2	40	4	19[C], 4[N], 1[S], 16[O],
HIS	181	CD2	29	4	13[O], 11[C], 4[N], 1[S],
ARG	183	CZ	5	4	1[S], 1[C], 3[O],
ARG	183	CG	2	4	1[O], 1[N],
ARG	183	NE	7	4	1[S], 1[C], 1[N], 4[O],
ARG	183	CD	1	4	1[O],
GLU	184	CD	29	4	12[O], 12[C], 4[N], 1[S],
GLU	184	CG	13	4	6[O], 1[S], 3[N], 3[C],
GLU	184	OE1	32	4	13[O], 14[C], 4[N], 1[S],
GLU	184	OE2	34	4	13[O], 1[S], 16[C], 4[N],
SER	187	OG	1	4	1[O],
ARG	239	CG	19	4	11[O], 2[N], 5[C], 1[S],
ARG	239	CZ	39	4	15[O], 4[N], 19[C], 1[S],
ARG	239	NE	29	4	1[S], 4[N], 11[C], 13[O],
ARG	239	CD	23	4	1[S], 3[N], 7[C], 12[O],
ASP	254	CG	22	4	1[S], 9[C], 1[N], 11[O],
ASP	254	OD2	34	4	15[C], 4[N], 1[S], 14[O],
ASP	254	OD1	27	4	12[O], 1[S], 3[N], 11[C],
PRO	255	CD	5	4	5[O],
PRO	255	CG	5	4	5[O],
ASN	256	ND2	47	4	1[S], 7[N], 22[C], 17[O],
ASN	256	OD1	43	4	15[O], 6[N], 22[C],
ASN	256	CG	46	4	16[O], 22[C], 7[N], 1[S],
ARG	257	CZ	47	4	17[O], 22[C], 7[N], 1[S],
ARG	257	NE	43	4	1[S], 21[C], 6[N], 15[O],
ARG	257	CG	22	4	12[O], 2[N], 8[C],
ARG	257	CD	34	4	17[C], 4[N], 13[O],
TRP	259	CD1	2	4	1[N], 1[O],
TRP	259	NE1	1	4	1[O],
VAL	276	CG1	16	4	5[C], 1[N], 10[O],
VAL	276	CG2	1	4	1[O],
ASP	306	OD1	10	4	3[C], 7[O],
ASP	306	CG	18	4	9[C], 1[N], 8[O],
ASP	306	OD2	35	4	3[N], 21[C], 11[O],
HIS	308	ND1	45	4	17[O], 1[S], 22[C], 5[N],
HIS	308	CE1	46	4	17[O], 6[N], 22[C], 1[S],
HIS	308	CD2	45	4	17[O], 1[S], 5[N], 22[C],
HIS	308	CG	44	4	17[O], 1[S], 5[N], 21[C],
HIS	308	NE2	47	4	22[C], 7[N], 1[S], 17[O],
SER	309	OG	6	4	3[O], 1[N], 1[C], 1[S],
TYR	310	CE1	4	4	1[S], 1[N], 2[O],
TYR	310	CD1	5	4	2[O], 1[N], 1[C], 1[S],
TYR	310	CZ	1	4	1[O],
TYR	310	CE2	1	4	1[O],
TYR	310	CG	4	4	1[S], 1[N], 2[O],
TYR	310	CD2	1	4	1[O],
SER	311	OG	10	4	2[O], 4[C], 3[N], 1[S],
LEU	313	CD1	10	4	7[C], 2[N], 1[O],
LEU	313	CG	1	4	1[C],
MET	315	SD	38	4	1[S], 20[C], 6[N], 11[O],
MET	315	CE	46	4	1[S], 7[N], 22[C], 16[O],
MET	315	CG	21	4	4[O], 14[C], 3[N],
PRO	317	CG	2	4	2[N],
PRO	317	CD	1	4	1[N],
TYR	318	CD1	1	4	1[N],
TYR	320	CD2	2	4	1[C], 1[N],
TYR	320	CG	1	4	1[N],
TYR	320	CE2	1	4	1[N],
THR	355	CG2	39	4	21[C], 6[N], 12[O],
THR	355	OG1	27	4	5[O], 18[C], 4[N],
VAL	359	CG2	38	4	1[S], 21[C], 5[N], 11[O],
VAL	359	CG1	44	4	15[O], 22[C], 6[N], 1[S],
TYR	360	CE1	47	4	1[S], 22[C], 7[N], 17[O],
TYR	360	CZ	46	4	1[S], 6[N], 22[C], 17[O],
TYR	360	CG	39	4	21[C], 4[N], 1[S], 13[O],
TYR	360	CD1	43	4	1[S], 22[C], 6[N], 14[O],
TYR	360	CD2	39	4	13[O], 4[N], 21[C], 1[S],
TYR	360	CE2	44	4	17[O], 5[N], 21[C], 1[S],
SER	363	OG	1	4	1[N],
SER	365	OG	34	4	19[C], 4[N], 11[O],
SER	366	OG	20	4	2[N], 9[C], 9[O],
ILE	367	CG2	10	4	3[N], 5[C], 2[O],
ILE	367	CD1	14	4	3[O], 9[C], 2[N],
ILE	367	CG1	17	4	3[N], 10[C], 4[O],
ASP	368	OD1	12	4	4[O], 3[N], 5[C],
ASP	368	CG	10	4	3[O], 4[C], 3[N],
ASP	368	OD2	13	4	6[C], 3[N], 4[O],
THR	380	OG1	36	4	21[C], 5[N], 10[O],
THR	380	CG2	46	4	17[O], 22[C], 6[N], 1[S],
GLU	382	OE2	46	4	1[S], 22[C], 6[N], 17[O],
GLU	382	CD	44	4	17[O], 1[S], 5[N], 21[C],
GLU	382	CG	43	4	5[N], 21[C], 1[S], 16[O],
GLU	382	OE1	42	4	4[N], 21[C], 1[S], 16[O],
PHE	391	CZ	9	4	2[N], 2[C], 1[S], 4[O],
PHE	391	CE2	6	4	1[N], 1[S], 4[O],
PHE	391	CE1	9	4	4[O], 2[C], 2[N], 1[S],
PHE	391	CD1	7	4	1[N], 1[C], 1[S], 4[O],
PHE	391	CG	2	4	1[N], 1[O],
PHE	391	CD2	2	4	1[O], 1[N],
Total = 95


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