Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ADP_A_2(3JBZ) / Model_12(3JBZ/A) = [4.8]	Download	1539.58	18.60	MSSVDSDKLATSIRALAGSRDERIAFVTEGVKQAKELQGKSVQEYEMVVSSLLMCLESFEVVHGTSLDVLCELTVLDILLNLDLSVIQLSQCNSYLRLCLMAVNEIPVAVAAAKTFAQTLSYSMTTDFVRTQIGETLEWISLSDAKSQPRRICGILVLTEVALRIPMVILPRLSEVFDRAWDCLVVHDEEVRSRALCLFTLCAKLLVNRPAAIRAETCDALMSHLKGNLASKSKGKRIAGLLAFEPIVINSIGTSNIRYEDLSNLLVPYIMGGGANVNADTRELLFRCLVVLCRFSAPQFVAHQLKESVRFALDSINRNIQRNTAFEMLSEIIPIVGKTEFAPFVDDTCEVIKTIFEKSPSPCWKALQCFSIICKECRPSKMETYVESCIENVFVWGLSAELIECMRAIIESSSVQYRAKLEESLLDMISVTLCGLPFRQQIDAPRVSESSTDVSASEYQISVALNALKQFGFSNSELMGDFLRVSVLPFIDNNSVAVRNAAVYTIVKLLIPPGEKGDLSIARRMCVNTVITRMLVVGLSDPNPVVRQTILSAFTEDFYPYLSEQQYLFRFYSALGDESINCRVAATEQLCQMIRYDPSHILPALREEMVVILHFITSTFNMDTVQNGFRLLAAIATRAPQLVVNFTEGICEALAPYFSTLSSRSGILLSFLHCCTAVAAALRKFGSTPFSSKREIALVCELLETLPADRSYHIIRLSCLRFLSATLAPLMEGASPYVLYPRLFQQLCTVLHRTEESVDIRLEALRCIGVIGALDSHVFQSFNLNEKEKASGMSAVVVDRVTHVKCCRIVLCAVAALLDPESKRSAGAREGLLRTGVQTMLNIFEHVPCSKSEIGLVIGPLARVIRQLPGGRLFATVLFEFCNIIRYGGAVVLNDLNEIYRVFDNVWEFQVNYRFLAVRMLSFVANFEASGNLHYGQQHSRILPQLFDTLNRADLRADLKYAVLEYIVRHVDSLQPCTEAAVDNLLGAIQNPANPLDFVNHCVVTLKEICVKLYVDELVGAIVRCLLACLSVDLARKTRGRDNIALCNNIMGVFCVLIEELQGNFLKYSTYIIQALKNYRITNTEFGVMNNRVATGLRCARSAMSIQQQNAEVAALLKTCESVVMKSMSRMGEVWSYANLNDDNANAGAAEERTMPINEQRLINPMKVVPLTKEEWVKWSDQFAITLLQESPFQVFRCTAVPIGINAAPLVEKSTQFVQDTLQIAFRSMWNYASSALQTAITDFFRQSFRQAMMSTTVPAEVVTMLLGIVEYMDHVGEALFISYNDLSECAWNRGMLAKALFWREAAYRDDPVGTVESLISLYSELHMVDSSVGILNMTSEEQRRSLLQTSLVKLARYTEALQLTQQELELEAAPLEESSTENLSKGCGYKNGSRGWSRMLHYTSNSDLTPSSSKAEESCRDRRVEVNARLMLCLSELGEYDKVLEQWGSMLHNYKDRVTDTDEMHVLFFVSQYAADASIRLQSWDTLEHVLDWLPPDMVLYHVSKAALEVVRGNYDAALVSVTNGRKVLLEDLTSLLHESYARAYEGLVVAQQLTEVEEVIIAKQTQKALSSAAHIPHLCHIWEQRIRMMHATVPTWKQVLGIRGLLISPHEDVKTRIQFTKLCRQEKARQLEKFTLAELLGFANPTLEQLTSRNVNPRVVMQYISYLSETNALGPGSAFGTESDLIKKMIDVHTKAENSAVLARAYTRLGSKVDLIESVQCFKTAIMYDPQWFLAWRKWAEANAQLLQTDKGEETCRNAIEGFIRSIQLGTSDSTLIQDVLKLLTLWSSHCDSDHNLKELRERVFDVPSRVWHLVVPQLVARLDTGSDDSCRLVADVLTNVGYDYPHTLVYPLNLCTMSDSERRNRYSNEVLGKLQERYPVIVLQGRLMIDELIRVSALIYEQWYDKLEAAATAFFGRRSTDEMIRTLLPIHETLTRVPETVVESEFLSKYSKRLTEARDWLRSYSSTRYTGDIQSAWKLYHSVYCNIDKQIKSSDTLQLQFCSPKLFEARNLSIGIPDARPVREESVAKVNRFQKDIIVIASKQRPKRIGIITAEGRLQKFLLKGREDLRLDERVMQLFSLVNILMQSDSRTSKNLGFQIQRYSVTPLKDNVGIIGWVDGCDTLHEVVKHFRERKSIPVELEMRMLDQIITFDNSKAYDYLTIMSKVEVLEFLSDHTSGQDIRKAMWNTSPNCEVWYDRRRMYTTSLANMSIVGYILGLGDRHPNNIMLQRASGLVVHIDFGDCFEVAMTRDKFPEKVPFRLTRMLRSALDVSGVDGAFRACSETAMCVLREGSHSVLALLEAFIQDPLISWRLINRHGQEPESSNDHKTIEQQVNIANMRNATSTAGAESMCDSVGKRDSGTFSVAKHLCGEEVDVVHQGVFIVKRLSSKLKGQDFISAGTEPLDPRTQVGQLIEEATDVTNVAQSWSGWYPFW
Consensus [pKd Mean = 4.80]	-	1539 (s=0)	18 (s=0)	MSSVDSDKLATSIRALAGSRDERIAFVTEGVKQAKELQGKSVQEYEMVVSSLLMCLESFEVVHGTSLDVLCELTVLDILLNLDLSVIQLSQCNSYLRLCLMAVNEIPVAVAAAKTFAQTLSYSMTTDFVRTQIGETLEWISLSDAKSQPRRICGILVLTEVALRIPMVILPRLSEVFDRAWDCLVVHDEEVRSRALCLFTLCAKLLVNRPAAIRAETCDALMSHLKGNLASKSKGKRIAGLLAFEPIVINSIGTSNIRYEDLSNLLVPYIMGGGANVNADTRELLFRCLVVLCRFSAPQFVAHQLKESVRFALDSINRNIQRNTAFEMLSEIIPIVGKTEFAPFVDDTCEVIKTIFEKSPSPCWKALQCFSIICKECRPSKMETYVESCIENVFVWGLSAELIECMRAIIESSSVQYRAKLEESLLDMISVTLCGLPFRQQIDAPRVSESSTDVSASEYQISVALNALKQFGFSNSELMGDFLRVSVLPFIDNNSVAVRNAAVYTIVKLLIPPGEKGDLSIARRMCVNTVITRMLVVGLSDPNPVVRQTILSAFTEDFYPYLSEQQYLFRFYSALGDESINCRVAATEQLCQMIRYDPSHILPALREEMVVILHFITSTFNMDTVQNGFRLLAAIATRAPQLVVNFTEGICEALAPYFSTLSSRSGILLSFLHCCTAVAAALRKFGSTPFSSKREIALVCELLETLPADRSYHIIRLSCLRFLSATLAPLMEGASPYVLYPRLFQQLCTVLHRTEESVDIRLEALRCIGVIGALDSHVFQSFNLNEKEKASGMSAVVVDRVTHVKCCRIVLCAVAALLDPESKRSAGAREGLLRTGVQTMLNIFEHVPCSKSEIGLVIGPLARVIRQLPGGRLFATVLFEFCNIIRYGGAVVLNDLNEIYRVFDNVWEFQVNYRFLAVRMLSFVANFEASGNLHYGQQHSRILPQLFDTLNRADLRADLKYAVLEYIVRHVDSLQPCTEAAVDNLLGAIQNPANPLDFVNHCVVTLKEICVKLYVDELVGAIVRCLLACLSVDLARKTRGRDNIALCNNIMGVFCVLIEELQGNFLKYSTYIIQALKNYRITNTEFGVMNNRVATGLRCARSAMSIQQQNAEVAALLKTCESVVMKSMSRMGEVWSYANLNDDNANAGAAEERTMPINEQRLINPMKVVPLTKEEWVKWSDQFAITLLQESPFQVFRCTAVPIGINAAPLVEKSTQFVQDTLQIAFRSMWNYASSALQTAITDFFRQSFRQAMMSTTVPAEVVTMLLGIVEYMDHVGEALFISYNDLSECAWNRGMLAKALFWREAAYRDDPVGTVESLISLYSELHMVDSSVGILNMTSEEQRRSLLQTSLVKLARYTEALQLTQQELELEAAPLEESSTENLSKGCGYKNGSRGWSRMLHYTSNSDLTPSSSKAEESCRDRRVEVNARLMLCLSELGEYDKVLEQWGSMLHNYKDRVTDTDEMHVLFFVSQYAADASIRLQSWDTLEHVLDWLPPDMVLYHVSKAALEVVRGNYDAALVSVTNGRKVLLEDLTSLLHESYARAYEGLVVAQQLTEVEEVIIAKQTQKALSSAAHIPHLCHIWEQRIRMMHATVPTWKQVLGIRGLLISPHEDVKTRIQFTKLCRQEKARQLEKFTLAELLGFANPTLEQLTSRNVNPRVVMQYISYLSETNALGPGSAFGTESDLIKKMIDVHTKAENSAVLARAYTRLGSKVDLIESVQCFKTAIMYDPQWFLAWRKWAEANAQLLQTDKGEETCRNAIEGFIRSIQLGTSDSTLIQDVLKLLTLWSSHCDSDHNLKELRERVFDVPSRVWHLVVPQLVARLDTGSDDSCRLVADVLTNVGYDYPHTLVYPLNLCTMSDSERRNRYSNEVLGKLQERYPVIVLQGRLMIDELIRVSALIYEQWYDKLEAAATAFFGRRSTDEMIRTLLPIHETLTRVPETVVESEFLSKYSKRLTEARDWLRSYSSTRYTGDIQSAWKLYHSVYCNIDKQIKSSDTLQLQFCSPKLFEARNLSIGIPDARPVREESVAKVNRFQKDIIVIASKQRPKRIGIITAEGRLQKFLLKGREDLRLDERVMQLFSLVNILMQSDSRTSKNLGFQIQRYSVTPLKDNVGIIGWVDGCDTLHEVVKHFRERKSIPVELEMRMLDQIITFDNSKAYDYLTIMSKVEVLEFLSDHTSGQDIRKAMWNTSPNCEVWYDRRRMYTTSLANMSIVGYILGLGDRHPNNIMLQRASGLVVHIDFGDCFEVAMTRDKFPEKVPFRLTRMLRSALDVSGVDGAFRACSETAMCVLREGSHSVLALLEAFIQDPLISWRLINRHGQEPESSNDHKTIEQQVNIANMRNATSTAGAESMCDSVGKRDSGTFSVAKHLCGEEVDVVHQGVFIVKRLSSKLKGQDFISAGTEPLDPRTQVGQLIEEATDVTNVAQSWSGWYPFW

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	2043	O	4	1	2[O], 2[C],
ILE	2043	CB	10	1	4[O], 1[N], 5[C],
ILE	2043	CD1	13	1	4[O], 2[N], 7[C],
ILE	2043	CG2	15	1	6[O], 1[N], 7[C], 1[P],
ILE	2043	CG1	12	1	3[O], 2[N], 7[C],
ILE	2043	C	3	1	1[O], 2[C],
ILE	2043	CA	4	1	1[O], 3[C],
ALA	2044	N	1	1	1[C],
ALA	2044	C	2	1	2[C],
ALA	2044	O	5	1	3[O], 2[C],
SER	2045	CB	12	1	7[O], 3[C], 2[P],
SER	2045	C	2	1	1[O], 1[C],
SER	2045	OG	14	1	9[O], 3[C], 2[P],
SER	2045	N	1	1	1[C],
SER	2045	CA	4	1	2[O], 2[C],
LYS	2046	C	2	1	2[O],
LYS	2046	N	4	1	2[O], 1[C], 1[P],
LYS	2046	CA	2	1	2[O],
LYS	2046	CB	3	1	2[O], 1[P],
GLN	2047	OE1	5	1	4[O], 1[P],
GLN	2047	CB	6	1	4[O], 1[C], 1[P],
GLN	2047	NE2	10	1	7[O], 1[C], 2[P],
GLN	2047	CG	4	1	3[O], 1[P],
GLN	2047	C	1	1	1[O],
GLN	2047	CA	4	1	3[O], 1[P],
GLN	2047	N	4	1	3[O], 1[P],
GLN	2047	CD	5	1	4[O], 1[P],
PRO	2049	N	5	1	3[O], 2[C],
PRO	2049	C	2	1	2[O],
PRO	2049	O	1	1	1[O],
PRO	2049	CD	13	1	7[O], 4[C], 2[P],
PRO	2049	CB	14	1	5[O], 2[N], 5[C], 2[P],
PRO	2049	CG	20	1	9[O], 2[N], 7[C], 2[P],
PRO	2049	CA	4	1	2[O], 2[C],
ARG	2051	CD	3	1	1[O], 1[N], 1[C],
ARG	2051	NE	4	1	1[N], 3[C],
ARG	2051	CZ	2	1	1[N], 1[C],
ARG	2051	CG	3	1	1[O], 1[N], 1[C],
LYS	2063	O	4	1	2[N], 2[C],
PHE	2064	C	5	1	2[N], 3[C],
LEU	2065	CD1	20	1	4[O], 5[N], 10[C], 1[P],
LEU	2065	CB	17	1	3[O], 5[N], 9[C],
LEU	2065	CG	21	1	5[O], 5[N], 10[C], 1[P],
LEU	2065	C	3	1	1[N], 2[C],
LEU	2065	N	10	1	5[C], 5[N],
LEU	2065	CD2	24	1	7[O], 5[N], 10[C], 2[P],
LEU	2065	CA	12	1	1[O], 5[N], 6[C],
LEU	2065	O	4	1	2[N], 2[C],
LYS	2067	NZ	23	1	9[O], 3[N], 9[C], 2[P],
LYS	2067	CG	13	1	5[O], 2[N], 4[C], 2[P],
LYS	2067	CB	5	1	4[O], 1[P],
LYS	2067	CD	18	1	8[O], 2[N], 6[C], 2[P],
LYS	2067	CE	23	1	8[O], 4[N], 9[C], 2[P],
ARG	2069	C	1	1	1[O],
ARG	2069	O	1	1	1[O],
GLU	2070	OE1	12	1	7[O], 1[N], 2[C], 2[P],
GLU	2070	CD	10	1	7[O], 1[C], 2[P],
GLU	2070	OE2	10	1	7[O], 1[C], 2[P],
GLU	2070	CB	4	1	3[O], 1[P],
GLU	2070	CG	7	1	5[O], 2[P],
GLU	2070	CA	1	1	1[O],
ASP	2075	OD2	2	1	1[O], 1[N],
MET	2079	CE	1	1	1[N],
ARG	2105	O	1	1	1[N],
ARG	2105	C	1	1	1[N],
TYR	2106	CD2	9	1	4[N], 5[C],
TYR	2106	CE1	8	1	3[N], 5[C],
TYR	2106	CD1	8	1	3[N], 5[C],
TYR	2106	O	1	1	1[N],
TYR	2106	CG	7	1	4[C], 3[N],
TYR	2106	CB	6	1	3[C], 3[N],
TYR	2106	C	1	1	1[N],
TYR	2106	CE2	10	1	5[C], 5[N],
TYR	2106	N	1	1	1[N],
TYR	2106	CZ	10	1	1[O], 5[C], 4[N],
TYR	2106	CA	3	1	2[N], 1[C],
SER	2107	N	1	1	1[N],
SER	2107	C	1	1	1[N],
SER	2107	O	2	1	1[N], 1[C],
SER	2107	CA	1	1	1[N],
VAL	2108	CG2	1	1	1[N],
ILE	2118	C	9	1	4[N], 5[C],
ILE	2118	CG2	13	1	2[O], 5[N], 6[C],
ILE	2118	O	10	1	5[C], 5[N],
ILE	2118	CB	11	1	1[O], 5[C], 5[N],
ILE	2118	N	4	1	2[C], 2[N],
ILE	2118	CG1	9	1	1[O], 4[C], 4[N],
ILE	2118	CA	7	1	3[N], 4[C],
ILE	2118	CD1	11	1	3[O], 4[C], 3[N], 1[P],
GLY	2119	CA	8	1	4[C], 4[N],
GLY	2119	O	10	1	5[C], 5[N],
GLY	2119	C	10	1	5[C], 5[N],
GLY	2119	N	7	1	4[C], 3[N],
TRP	2120	NE1	9	1	4[N], 5[C],
TRP	2120	CD1	8	1	4[C], 4[N],
TRP	2120	CE2	14	1	2[O], 5[N], 7[C],
TRP	2120	CD2	14	1	2[O], 5[N], 7[C],
TRP	2120	CA	11	1	5[N], 6[C],
TRP	2120	N	10	1	5[C], 5[N],
TRP	2120	CB	11	1	5[N], 6[C],
TRP	2120	CG	11	1	5[N], 6[C],
TRP	2120	CZ2	16	1	2[O], 5[N], 9[C],
TRP	2120	CE3	16	1	2[O], 5[N], 9[C],
TRP	2120	CZ3	19	1	4[O], 5[N], 10[C],
TRP	2120	O	7	1	3[N], 4[C],
TRP	2120	C	9	1	4[C], 5[N],
VAL	2121	CA	8	1	4[C], 4[N],
VAL	2121	O	9	1	4[C], 5[N],
VAL	2121	C	7	1	3[N], 4[C],
VAL	2121	CG2	10	1	5[C], 5[N],
VAL	2121	CB	9	1	4[C], 5[N],
VAL	2121	CG1	7	1	3[N], 4[C],
VAL	2121	N	10	1	5[C], 5[N],
ASP	2122	C	2	1	1[C], 1[N],
ASP	2122	OD1	2	1	1[C], 1[N],
ASP	2122	CB	1	1	1[C],
ASP	2122	N	5	1	3[N], 2[C],
ASP	2122	CA	3	1	1[C], 2[N],
ASP	2122	O	2	1	1[C], 1[N],
GLY	2123	C	1	1	1[C],
GLY	2123	N	1	1	1[C],
CYS	2124	CA	4	1	2[C], 2[N],
CYS	2124	C	6	1	1[O], 2[N], 3[C],
CYS	2124	CB	9	1	1[O], 3[N], 5[C],
CYS	2124	SG	5	1	3[N], 2[C],
CYS	2124	N	3	1	1[C], 2[N],
CYS	2124	O	9	1	1[O], 3[N], 5[C],
ASP	2125	O	2	1	1[O], 1[C],
ASP	2125	CA	4	1	1[O], 1[N], 2[C],
ASP	2125	CB	1	1	1[O],
ASP	2125	C	6	1	2[O], 1[N], 3[C],
ASP	2125	N	5	1	1[O], 2[N], 2[C],
THR	2126	CB	11	1	4[O], 2[N], 5[C],
THR	2126	OG1	8	1	4[O], 4[C],
THR	2126	N	9	1	2[O], 2[N], 5[C],
THR	2126	CG2	19	1	6[O], 3[N], 9[C], 1[P],
THR	2126	CA	6	1	2[O], 1[N], 3[C],
THR	2126	O	2	1	2[O],
THR	2126	C	3	1	2[O], 1[C],
LEU	2127	N	1	1	1[O],
HIS	2128	CD2	1	1	1[O],
HIS	2128	CG	1	1	1[O],
HIS	2128	CB	1	1	1[O],
GLU	2129	OE2	1	1	1[O],
GLU	2129	CD	1	1	1[O],
GLU	2129	CB	2	1	2[O],
GLU	2129	CG	1	1	1[O],
GLU	2129	OE1	3	1	2[O], 1[C],
GLU	2129	N	1	1	1[O],
ASP	2224	OD1	1	1	1[O],
ASP	2224	CG	1	1	1[O],
ASP	2224	O	1	1	1[O],
ASP	2224	OD2	3	1	2[O], 1[P],
HIS	2226	NE2	7	1	5[O], 2[P],
HIS	2226	CD2	3	1	3[O],
HIS	2226	CE1	8	1	6[O], 2[P],
HIS	2226	CG	1	1	1[O],
HIS	2226	ND1	4	1	4[O],
PRO	2227	C	1	1	1[O],
PRO	2227	O	2	1	1[O], 1[C],
ASN	2228	N	3	1	2[O], 1[C],
ASN	2228	ND2	4	1	3[O], 1[C],
ASN	2228	OD1	8	1	4[O], 4[C],
ASN	2228	CG	10	1	5[O], 4[C], 1[P],
ASN	2228	CB	15	1	9[O], 4[C], 2[P],
ASN	2228	CA	12	1	7[O], 4[C], 1[P],
ASN	2228	C	18	1	9[O], 1[N], 6[C], 2[P],
ASN	2228	O	22	1	9[O], 3[N], 8[C], 2[P],
ASN	2229	CB	9	1	6[O], 1[C], 2[P],
ASN	2229	CG	11	1	8[O], 1[C], 2[P],
ASN	2229	ND2	8	1	6[O], 2[P],
ASN	2229	CA	11	1	6[O], 3[C], 2[P],
ASN	2229	N	11	1	6[O], 3[C], 2[P],
ASN	2229	OD1	16	1	8[O], 1[N], 5[C], 2[P],
ASN	2229	O	3	1	2[O], 1[P],
ASN	2229	C	7	1	4[O], 2[C], 1[P],
ILE	2230	N	3	1	2[O], 1[C],
ILE	2230	C	2	1	1[O], 1[C],
ILE	2230	O	4	1	2[O], 2[C],
MET	2231	CG	15	1	2[O], 5[N], 8[C],
MET	2231	CE	22	1	6[O], 5[N], 10[C], 1[P],
MET	2231	SD	18	1	4[O], 5[N], 9[C],
MET	2231	CB	12	1	2[O], 3[N], 7[C],
VAL	2240	CB	3	1	2[N], 1[C],
VAL	2240	CG1	5	1	2[N], 3[C],
HIS	2241	O	5	1	2[C], 3[N],
HIS	2241	C	4	1	2[C], 2[N],
ILE	2242	C	12	1	4[O], 4[C], 3[N], 1[P],
ILE	2242	CB	24	1	8[O], 5[N], 10[C], 1[P],
ILE	2242	CG1	26	1	9[O], 5[N], 10[C], 2[P],
ILE	2242	O	6	1	3[O], 1[N], 1[C], 1[P],
ILE	2242	CG2	21	1	6[O], 5[N], 9[C], 1[P],
ILE	2242	N	10	1	2[O], 4[C], 4[N],
ILE	2242	CA	14	1	3[O], 5[N], 5[C], 1[P],
ILE	2242	CD1	27	1	10[O], 5[N], 10[C], 2[P],
ASP	2243	CB	13	1	7[O], 1[N], 3[C], 2[P],
ASP	2243	O	4	1	3[O], 1[P],
ASP	2243	OD2	16	1	9[O], 1[N], 4[C], 2[P],
ASP	2243	OD1	9	1	7[O], 2[P],
ASP	2243	CG	12	1	7[O], 1[N], 2[C], 2[P],
ASP	2243	N	14	1	5[O], 4[C], 3[N], 2[P],
ASP	2243	CA	11	1	7[O], 1[N], 1[C], 2[P],
ASP	2243	C	6	1	4[O], 2[P],
PHE	2244	CE1	1	1	1[N],
PHE	2244	N	2	1	2[O],
GLY	2245	N	1	1	1[O],
Total = 206


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