Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: NOT_A_3(3H9B) / Model_14(3H9B/A) = [4.2]	Download	456.41	26.16	MRKILVTNALPYANGPIHMGHLLGYIQADIWVRAMRAMGHDVTYVCADDAHGTAIMLRAEANGISPEEQIANVQKEHIRDFDGFGVHFDHYDSTHSDVNKARSTDIYIKNREAGNIAVRPVTQLFDPEKGMFLSDRFIKGTCPKCKSEDQYGDSCEVCGTTYNATELLNPRSTLSGATPVEKSSDHYFFKLPNFAEYLQKWTRDEGRLPLSIANKLDEWFEAGLADWDISRDAPYFGFEIPDAPNKYFYVWVDAPIGYMSSFENYIKTKRPDLNFDDFWKKDSQNEVYHFIGKDIVYFHALFWPAMLEGANYRTPTGLFVNGFLTVNGQKMSKSRGTFIKAETYLQHLNPEYLRYYFASKLSDKVEDSDLNLDDFVQKVNSDLVGKVVNIASRCAKFINSSFNNTLSSTCAESDLVQSFIDAGDSIAAAYEAREFSTAIREIMALADRANQYIDEKKPWALAKQEGQEQQVLDVCSVGINLFRQLAVYLAPVLSTLAQQVQDFLKLESFDFESRKQILVSHEIAQFQPLMQRVDPKAVAAMVDASKESLGAPAPQATKAAKKEKSAEKKVAPTSAVGEAEIIGIEDFLKVDLRVAQVVEAGTVEGSDKLLQLTLDVGEAEPRNVFSGIRSQYAPEDLKGKLVVMVANLAPRKMRFGISNGMVLAAGNGEGIFIISPDSGAKPGDKVS
Complex: MF3_A_3(1PFW) / Model_5(1PFW/A) = [3.8]	Download	626.07	35.87	MRKILVTNALPYANGPIHMGHLLGYIQADIWVRAMRAMGHDVTYVCADDAHGTAIMLRAEANGISPEEQIANVQKEHIRDFDGFGVHFDHYDSTHSDVNKARSTDIYIKNREAGNIAVRPVTQLFDPEKGMFLSDRFIKGTCPKCKSEDQYGDSCEVCGTTYNATELLNPRSTLSGATPVEKSSDHYFFKLPNFAEYLQKWTRDEGRLPLSIANKLDEWFEAGLADWDISRDAPYFGFEIPDAPNKYFYVWVDAPIGYMSSFENYIKTKRPDLNFDDFWKKDSQNEVYHFIGKDIVYFHALFWPAMLEGANYRTPTGLFVNGFLTVNGQKMSKSRGTFIKAETYLQHLNPEYLRYYFASKLSDKVEDSDLNLDDFVQKVNSDLVGKVVNIASRCAKFINSSFNNTLSSTCAESDLVQSFIDAGDSIAAAYEAREFSTAIREIMALADRANQYIDEKKPWALAKQEGQEQQVLDVCSVGINLFRQLAVYLAPVLSTLAQQVQDFLKLESFDFESRKQILVSHEIAQFQPLMQRVDPKAVAAMVDASKESLGAPAPQATKAAKKEKSAEKKVAPTSAVGEAEIIGIEDFLKVDLRVAQVVEAGTVEGSDKLLQLTLDVGEAEPRNVFSGIRSQYAPEDLKGKLVVMVANLAPRKMRFGISNGMVLAAGNGEGIFIISPDSGAKPGDKVS
Consensus [pKd Mean = 4.00]	-	541 (s=84)	31 (s=4)	MRKILVTNALPYANGPIHMGHLLGYIQADIWVRAMRAMGHDVTYVCADDAHGTAIMLRAEANGISPEEQIANVQKEHIRDFDGFGVHFDHYDSTHSDVNKARSTDIYIKNREAGNIAVRPVTQLFDPEKGMFLSDRFIKGTCPKCKSEDQYGDSCEVCGTTYNATELLNPRSTLSGATPVEKSSDHYFFKLPNFAEYLQKWTRDEGRLPLSIANKLDEWFEAGLADWDISRDAPYFGFEIPDAPNKYFYVWVDAPIGYMSSFENYIKTKRPDLNFDDFWKKDSQNEVYHFIGKDIVYFHALFWPAMLEGANYRTPTGLFVNGFLTVNGQKMSKSRGTFIKAETYLQHLNPEYLRYYFASKLSDKVEDSDLNLDDFVQKVNSDLVGKVVNIASRCAKFINSSFNNTLSSTCAESDLVQSFIDAGDSIAAAYEAREFSTAIREIMALADRANQYIDEKKPWALAKQEGQEQQVLDVCSVGINLFRQLAVYLAPVLSTLAQQVQDFLKLESFDFESRKQILVSHEIAQFQPLMQRVDPKAVAAMVDASKESLGAPAPQATKAAKKEKSAEKKVAPTSAVGEAEIIGIEDFLKVDLRVAQVVEAGTVEGSDKLLQLTLDVGEAEPRNVFSGIRSQYAPEDLKGKLVVMVANLAPRKMRFGISNGMVLAAGNGEGIFIISPDSGAKPGDKVS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	7	CG2	3	2	3[N],
THR	7	OG1	8	2	3[N], 1[S], 1[F], 3[C],
LEU	10	CD1	18	2	1[S], 5[N], 9[C], 3[F],
LEU	10	CD2	17	2	5[N], 1[S], 3[F], 8[C],
LEU	10	CG	20	2	1[O], 5[N], 1[S], 3[F], 10[C],
PRO	11	CD	15	2	1[S], 2[O], 2[N], 9[C], 1[F],
PRO	11	CG	12	2	8[C], 2[O], 2[N],
TYR	12	CG	14	2	8[C], 4[O], 2[N],
TYR	12	CE1	15	2	4[O], 2[N], 9[C],
TYR	12	CE2	20	2	2[F], 11[C], 4[O], 2[N], 1[S],
TYR	12	CD1	15	2	2[N], 4[O], 9[C],
TYR	12	CD2	18	2	9[C], 2[F], 1[S], 2[N], 4[O],
TYR	12	CZ	19	2	1[S], 4[O], 2[N], 11[C], 1[F],
ASN	14	OD1	4	2	2[O], 2[N],
HIS	21	NE2	11	2	5[C], 4[O], 2[N],
HIS	21	CD2	11	2	2[N], 4[O], 5[C],
HIS	21	CG	2	2	2[O],
HIS	21	ND1	2	2	2[O],
HIS	21	CE1	4	2	2[C], 2[O],
CYS	46	SG	3	2	1[S], 2[N],
ASP	49	OD1	22	2	11[C], 3[F], 1[S], 3[O], 4[N],
ASP	49	CG	22	2	1[S], 3[N], 4[O], 11[C], 3[F],
ASP	49	OD2	22	2	1[S], 4[O], 3[N], 11[C], 3[F],
THR	94	OG1	1	2	1[F],
THR	94	CG2	12	2	3[F], 5[C], 3[N], 1[S],
VAL	250	CG2	9	2	2[N], 5[C], 2[F],
VAL	250	CG1	2	2	2[N],
TRP	251	CE2	23	2	3[F], 11[C], 4[O], 4[N], 1[S],
TRP	251	NE1	17	2	11[C], 1[F], 3[O], 2[N],
TRP	251	CD1	13	2	8[C], 1[F], 2[N], 2[O],
TRP	251	CG	18	2	3[F], 10[C], 3[N], 1[O], 1[S],
TRP	251	CZ2	24	2	11[C], 3[F], 1[S], 5[N], 4[O],
TRP	251	CD2	22	2	3[F], 11[C], 3[O], 4[N], 1[S],
TRP	251	CZ3	24	2	3[F], 11[C], 4[O], 5[N], 1[S],
TRP	251	CE3	23	2	11[C], 3[F], 1[S], 3[O], 5[N],
ASP	253	OD2	3	2	1[C], 2[F],
PRO	255	CD	14	2	1[S], 3[N], 7[C], 3[F],
PRO	255	CG	12	2	1[S], 3[N], 5[C], 3[F],
TYR	258	CE1	16	2	8[C], 3[F], 1[S], 4[N],
TYR	258	CG	12	2	1[S], 3[N], 5[C], 3[F],
TYR	258	CE2	14	2	3[F], 7[C], 3[N], 1[S],
TYR	258	CD1	13	2	3[N], 1[S], 3[F], 6[C],
TYR	258	CZ	16	2	4[N], 1[S], 3[F], 8[C],
TYR	258	CD2	13	2	1[S], 3[N], 6[C], 3[F],
HIS	289	CE1	5	2	3[N], 1[F], 1[C],
HIS	289	NE2	4	2	1[F], 3[N],
HIS	289	CG	4	2	3[N], 1[F],
HIS	289	ND1	5	2	3[N], 1[F], 1[C],
HIS	289	CD2	5	2	3[N], 1[F], 1[C],
ILE	291	CG2	13	2	3[N], 1[S], 2[F], 7[C],
ILE	291	CG1	3	2	3[N],
ILE	291	CD1	3	2	3[N],
ASP	294	OD1	1	2	1[O],
ASP	294	CG	2	2	2[O],
ASP	294	OD2	1	2	1[O],
ILE	295	CD1	24	2	5[N], 4[O], 1[S], 3[F], 11[C],
ILE	295	CG1	23	2	11[C], 2[F], 1[S], 5[N], 4[O],
ILE	295	CG2	24	2	5[N], 4[O], 1[S], 3[F], 11[C],
PHE	298	CD2	11	2	7[C], 3[F], 1[S],
PHE	298	CD1	12	2	1[S], 1[O], 7[C], 3[F],
PHE	298	CG	14	2	1[S], 1[N], 1[O], 8[C], 3[F],
PHE	298	CZ	8	2	3[F], 3[C], 1[O], 1[S],
PHE	298	CE1	9	2	1[S], 1[O], 4[C], 3[F],
PHE	298	CE2	8	2	3[F], 4[C], 1[S],
HIS	299	NE2	18	2	3[F], 10[C], 1[O], 3[N], 1[S],
HIS	299	CD2	14	2	3[F], 7[C], 3[N], 1[S],
HIS	299	CE1	22	2	5[N], 2[O], 1[S], 3[F], 11[C],
HIS	299	ND1	18	2	1[S], 3[N], 2[O], 9[C], 3[F],
HIS	299	CG	14	2	3[N], 1[S], 3[F], 7[C],
TRP	303	CD2	8	2	2[C], 3[F], 3[N],
TRP	303	CZ3	7	2	2[N], 3[F], 2[C],
TRP	303	CG	7	2	3[N], 2[F], 2[C],
TRP	303	CE3	7	2	2[N], 2[C], 3[F],
TRP	303	CE2	8	2	2[C], 3[F], 3[N],
TRP	303	CZ2	7	2	3[N], 2[F], 2[C],
TRP	303	CD1	7	2	3[N], 2[C], 2[F],
TRP	303	NE1	7	2	3[N], 2[C], 2[F],
LEU	318	CD2	2	2	2[N],
Total = 78


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