Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: ADP_A_8(1M74) / Model_5(1M74/A) = [5.4]	Download	727.22	11.69	MANILKTIIENDKGEIRRLEKMADKVFKYEDQMAALTDDQLKAKTVEFKERYQNGESLDSLLYEAFAVVREGAKRVLGLFPYKVQVMGGIVLHHGDVPEMRTGEGKTLTATMPVYLNALSGKGVHVVTVNEYLSERDATEMGELYSWLGLSVGINLATKSPMEKKEAYECDITYSTNSEIGFDYLRDNMVVRAENMVQRPLNYALVDEVDSILIDEARTPLIVSGANAVETSQLYHMADHYVKSLNKDDYIIDVQSKTIGLSDSGIDRAESYFKLENLYDIENVALTHFIDNALRANYIMLLDIDYVVSEEQEILIVDQFTGRTMEGRRYSDGLHQAIEAKEGVPIQDETKTSASITYQNLFRMYKKLSGMTGTGKTEEEEFREIYNIRVIPIPTNRPVQRIDHSDLLYASIESKFKAVVEDVKARYQKGQPVLVGTVAVETSDYISKKLVAAGVPHEVLNAKNHYREAQIIMNAGQRGAVTIATNMAGRGTDIKLGEGVRELGGLCVIGTERHESRRIDNQLRGRSGRQGDPGESQFYLSLEDDLMKRFGSERLKGIFERLNMSEEAIESRMLTRQVEAAQKRVEGNNHDTRKQVLQYDDVMREQREIIYAQRYDVITADRDLAPEIQAMIKRTIERVVDGHARAKQDEKLEAILNFAKYNLLPEDSITMEDLSGLSDKAIKEELFQRALKVYDSQVSKLRDEEAVKEFQKVLILRVVDNKWTDHIDALDQLRNAVGLRGYAQNNPVVEYQAEGFRMFNDMIGSIEFDVTRLMMKAQIHEQERPQAERHISTTATRNIAAHQASMPEDLDLNQIGRNELCPCGSGKKFKNCHGKRQ
Consensus [pKd Mean = 5.40]	-	727 (s=0)	11 (s=0)	MANILKTIIENDKGEIRRLEKMADKVFKYEDQMAALTDDQLKAKTVEFKERYQNGESLDSLLYEAFAVVREGAKRVLGLFPYKVQVMGGIVLHHGDVPEMRTGEGKTLTATMPVYLNALSGKGVHVVTVNEYLSERDATEMGELYSWLGLSVGINLATKSPMEKKEAYECDITYSTNSEIGFDYLRDNMVVRAENMVQRPLNYALVDEVDSILIDEARTPLIVSGANAVETSQLYHMADHYVKSLNKDDYIIDVQSKTIGLSDSGIDRAESYFKLENLYDIENVALTHFIDNALRANYIMLLDIDYVVSEEQEILIVDQFTGRTMEGRRYSDGLHQAIEAKEGVPIQDETKTSASITYQNLFRMYKKLSGMTGTGKTEEEEFREIYNIRVIPIPTNRPVQRIDHSDLLYASIESKFKAVVEDVKARYQKGQPVLVGTVAVETSDYISKKLVAAGVPHEVLNAKNHYREAQIIMNAGQRGAVTIATNMAGRGTDIKLGEGVRELGGLCVIGTERHESRRIDNQLRGRSGRQGDPGESQFYLSLEDDLMKRFGSERLKGIFERLNMSEEAIESRMLTRQVEAAQKRVEGNNHDTRKQVLQYDDVMREQREIIYAQRYDVITADRDLAPEIQAMIKRTIERVVDGHARAKQDEKLEAILNFAKYNLLPEDSITMEDLSGLSDKAIKEELFQRALKVYDSQVSKLRDEEAVKEFQKVLILRVVDNKWTDHIDALDQLRNAVGLRGYAQNNPVVEYQAEGFRMFNDMIGSIEFDVTRLMMKAQIHEQERPQAERHISTTATRNIAAHQASMPEDLDLNQIGRNELCPCGSGKKFKNCHGKRQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	70	NE	1	1	1[N],
ARG	70	CG	1	1	1[N],
LEU	77	CD1	9	1	3[N], 5[C], 1[O],
LEU	79	CD1	19	1	5[N], 4[O], 10[C],
LEU	79	CG	17	1	5[N], 9[C], 3[O],
LEU	79	CD2	17	1	9[C], 3[O], 5[N],
PHE	80	CD1	1	1	1[N],
PHE	80	CG	3	1	1[C], 2[N],
PHE	80	CD2	1	1	1[N],
PRO	81	CD	9	1	5[C], 4[N],
PRO	81	CG	8	1	3[N], 5[C],
TYR	82	CG	10	1	5[N], 5[C],
TYR	82	CD1	12	1	5[N], 1[O], 6[C],
TYR	82	CD2	8	1	4[C], 4[N],
TYR	82	CE1	12	1	6[C], 1[O], 5[N],
TYR	82	CZ	12	1	5[N], 1[O], 6[C],
TYR	82	CE2	9	1	4[C], 5[N],
GLN	85	CD	17	1	3[O], 9[C], 5[N],
GLN	85	CG	9	1	4[C], 5[N],
GLN	85	OE1	12	1	6[C], 1[O], 5[N],
GLN	85	NE2	23	1	5[N], 2[P], 6[O], 10[C],
MET	100	CG	1	1	1[O],
MET	100	SD	1	1	1[O],
MET	100	CE	4	1	1[P], 3[O],
ARG	101	CG	1	1	1[O],
THR	102	OG1	4	1	1[P], 3[O],
THR	102	CG2	7	1	2[P], 5[O],
GLU	104	OE2	1	1	1[O],
GLU	104	OE1	1	1	1[O],
GLU	104	CD	1	1	1[O],
GLU	104	CG	6	1	4[O], 1[P], 1[C],
LYS	106	CG	10	1	7[O], 2[P], 1[C],
LYS	106	CE	10	1	1[C], 7[O], 2[P],
LYS	106	CD	8	1	6[O], 2[P],
LYS	106	NZ	10	1	1[C], 7[O], 2[P],
THR	107	CG2	12	1	2[P], 6[O], 4[C],
THR	107	OG1	16	1	2[P], 9[O], 5[C],
LEU	108	CG	14	1	2[O], 7[C], 5[N],
LEU	108	CD1	12	1	5[N], 1[O], 6[C],
LEU	108	CD2	17	1	5[N], 4[O], 8[C],
THR	109	OG1	9	1	2[N], 1[P], 4[O], 2[C],
LEU	133	CD1	2	1	2[O],
ARG	136	NE	3	1	2[O], 1[P],
ARG	136	CZ	8	1	6[O], 1[P], 1[C],
ARG	136	CD	1	1	1[O],
ASP	137	OD1	4	1	1[P], 3[O],
ASP	137	OD2	4	1	3[O], 1[P],
ASP	137	CG	3	1	1[P], 2[O],
GLU	140	OE1	8	1	5[O], 1[P], 2[C],
GLU	140	CD	5	1	3[O], 2[C],
GLU	140	OE2	2	1	2[O],
MET	141	CG	1	1	1[O],
MET	141	SD	1	1	1[O],
MET	141	CE	3	1	1[N], 1[O], 1[C],
ASP	207	CG	6	1	2[P], 4[O],
ASP	207	OD2	8	1	2[P], 6[O],
ASP	207	OD1	7	1	5[O], 2[P],
GLU	208	OE2	8	1	2[P], 6[O],
GLU	208	CG	2	1	1[O], 1[P],
GLU	208	OE1	1	1	1[O],
GLU	208	CD	4	1	1[P], 3[O],
MET	371	CE	2	1	2[O],
MET	371	SD	5	1	1[P], 4[O],
MET	371	CG	1	1	1[O],
ASN	396	OD1	4	1	2[N], 2[C],
ASN	396	ND2	1	1	1[N],
MET	473	CE	1	1	1[O],
ARG	490	CZ	3	1	1[P], 2[O],
ARG	490	CD	1	1	1[O],
ARG	490	CG	1	1	1[O],
ARG	490	NE	1	1	1[O],
THR	492	OG1	1	1	1[O],
THR	492	CG2	2	1	2[O],
ASP	493	OD2	21	1	7[C], 10[O], 2[P], 2[N],
ASP	493	OD1	19	1	1[N], 2[P], 10[O], 6[C],
ASP	493	CG	19	1	1[N], 2[P], 10[O], 6[C],
LYS	495	CD	8	1	5[C], 3[O],
LYS	495	CE	14	1	2[N], 8[C], 4[O],
LYS	495	NZ	13	1	2[N], 6[C], 5[O],
LYS	495	CG	8	1	3[O], 5[C],
ARG	526	NE	1	1	1[O],
ARG	526	CD	1	1	1[O],
ARG	526	CZ	3	1	2[O], 1[P],
ARG	529	CZ	16	1	2[N], 9[C], 5[O],
ARG	529	CD	9	1	5[C], 4[O],
ARG	529	NE	15	1	6[O], 7[C], 2[N],
ARG	529	CG	8	1	4[C], 4[O],
GLN	530	OE1	13	1	1[O], 7[C], 5[N],
GLN	530	CG	1	1	1[O],
GLN	530	NE2	18	1	3[O], 10[C], 5[N],
GLN	530	CD	14	1	1[O], 8[C], 5[N],
Total = 91


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