Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: ADP_A_13(3C7N) / Model_1(3C7N/A) = [6.8]	Download	860.97	2.82	MSVVGIDLGFLNCYIAVARSGGIETIANEYSDRCTPACISLGSRTRAIGNAAKSQIVTNVRNTIHGFKKLHGRSFDDPIVQTERIRLPYELQKMPNGSAGVKVRYLEEERPFAIEQVTGMLLAKLKETSENALKKPVADCVISIPSFFTDAERRSVMAAAQVAGLNCLRLMNETTAVALAYGIYKQDLPPLDEKPRNVVFIDMGHSAYQVLVCAFNKGKLKVLATTFDPYLGGRNFDEALVDYFCDEFKTKYKINVKENSRALLRLYQECEKLKKLMSANASDLPLNIECFMNDLDVSSKMNRAQFEQLCASLLARVEPPLKAVMEQANLQREDISSIEIVGGATRIPAVKEQITKFFLKDISTTLNADEAVARGCALQCAILSPAFKVREFSITDLVPYSITLRWKTSFEDGSGECEVFCKNHPAPFSKVITFHKKEPFELEAFYTNLHEVPYPDARIGSFTIQNVFPQSDGDSSKVKVKVRVNIHGIFSVASASVIEKQNLEGDHSDAPMETETSFKNENKDNMDKMQVDQEEGHQKCHAEHTPEEEIDHTGAKTKSAVSDKQDRLNQTLKKGKVKSIDLPIQSSLCRQLGQDLLNSYIENEGKMIMQDKLEKERNDAKNAVEEYVYDFRDRLGTVYEKFITPEDLSKLSAVLEDTENWLYEDGEDQPKQVYVDKLQELKKYGQPIQMKYMEHEERPKALNDLGKKIQLVMKVIEAYRNKDERYDHLDPTEMEKVEKCISDAMSWLNSKMNAQNKLSLTQDPVVKVSEIVAKSKELDNFCNPIIYKPKPKAEVPEDKPKANSEHNGPMDGQSGTETKSDSTKDSSQHTKSSGEMEVD
Consensus [pKd Mean = 6.80]	-	860 (s=0)	2 (s=0)	MSVVGIDLGFLNCYIAVARSGGIETIANEYSDRCTPACISLGSRTRAIGNAAKSQIVTNVRNTIHGFKKLHGRSFDDPIVQTERIRLPYELQKMPNGSAGVKVRYLEEERPFAIEQVTGMLLAKLKETSENALKKPVADCVISIPSFFTDAERRSVMAAAQVAGLNCLRLMNETTAVALAYGIYKQDLPPLDEKPRNVVFIDMGHSAYQVLVCAFNKGKLKVLATTFDPYLGGRNFDEALVDYFCDEFKTKYKINVKENSRALLRLYQECEKLKKLMSANASDLPLNIECFMNDLDVSSKMNRAQFEQLCASLLARVEPPLKAVMEQANLQREDISSIEIVGGATRIPAVKEQITKFFLKDISTTLNADEAVARGCALQCAILSPAFKVREFSITDLVPYSITLRWKTSFEDGSGECEVFCKNHPAPFSKVITFHKKEPFELEAFYTNLHEVPYPDARIGSFTIQNVFPQSDGDSSKVKVKVRVNIHGIFSVASASVIEKQNLEGDHSDAPMETETSFKNENKDNMDKMQVDQEEGHQKCHAEHTPEEEIDHTGAKTKSAVSDKQDRLNQTLKKGKVKSIDLPIQSSLCRQLGQDLLNSYIENEGKMIMQDKLEKERNDAKNAVEEYVYDFRDRLGTVYEKFITPEDLSKLSAVLEDTENWLYEDGEDQPKQVYVDKLQELKKYGQPIQMKYMEHEERPKALNDLGKKIQLVMKVIEAYRNKDERYDHLDPTEMEKVEKCISDAMSWLNSKMNAQNKLSLTQDPVVKVSEIVAKSKELDNFCNPIIYKPKPKAEVPEDKPKANSEHNGPMDGQSGTETKSDSTKDSSQHTKSSGEMEVD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	7	CG	8	1	2[P], 6[O],
ASP	7	OD2	8	1	6[O], 2[P],
ASP	7	OD1	8	1	6[O], 2[P],
PHE	10	CE1	1	1	1[O],
PHE	10	CZ	1	1	1[O],
PHE	10	CG	5	1	4[O], 1[P],
PHE	10	CD2	5	1	1[P], 4[O],
PHE	10	CD1	3	1	2[O], 1[P],
PHE	10	CE2	2	1	2[O],
LEU	11	CD1	15	1	5[C], 2[P], 8[O],
LEU	11	CG	19	1	6[C], 2[P], 1[N], 10[O],
LEU	11	CD2	22	1	10[O], 2[P], 8[C], 2[N],
ASN	12	OD1	13	1	8[O], 2[P], 3[C],
ASN	12	CG	16	1	9[O], 5[C], 2[P],
ASN	12	ND2	20	1	10[O], 2[P], 6[C], 2[N],
CYS	13	SG	1	1	1[O],
TYR	14	CE1	10	1	1[C], 2[P], 7[O],
TYR	14	CZ	9	1	6[O], 1[C], 2[P],
TYR	14	CD1	8	1	6[O], 2[P],
TYR	14	CD2	1	1	1[O],
TYR	14	CE2	5	1	1[P], 4[O],
TYR	14	CG	4	1	3[O], 1[P],
CYS	34	SG	3	1	2[O], 1[P],
LYS	68	CG	3	1	1[P], 2[O],
LYS	68	CE	5	1	4[O], 1[P],
LYS	68	CD	4	1	3[O], 1[P],
LYS	68	NZ	6	1	1[P], 5[O],
LYS	69	CE	1	1	1[O],
LYS	69	NZ	1	1	1[O],
GLU	173	CG	1	1	1[O],
GLU	173	OE1	5	1	1[P], 4[O],
GLU	173	OE2	4	1	1[P], 3[O],
GLU	173	CD	4	1	3[O], 1[P],
ASP	202	CG	8	1	2[P], 6[O],
ASP	202	OD1	9	1	2[P], 7[O],
ASP	202	OD2	10	1	7[O], 1[C], 2[P],
HIS	205	CD2	18	1	5[C], 2[P], 1[N], 10[O],
HIS	205	CE1	12	1	7[O], 1[P], 4[C],
HIS	205	ND1	17	1	2[P], 5[C], 10[O],
HIS	205	CG	18	1	5[C], 2[P], 1[N], 10[O],
HIS	205	NE2	14	1	5[C], 2[P], 7[O],
SER	206	OG	5	1	1[P], 4[O],
GLN	209	NE2	1	1	1[O],
ARG	234	CG	1	1	1[O],
ARG	234	CD	1	1	1[O],
PHE	236	CE2	2	1	1[C], 1[N],
PHE	236	CD2	2	1	1[N], 1[C],
PHE	236	CG	4	1	1[O], 2[C], 1[N],
PHE	236	CD1	3	1	1[N], 1[C], 1[O],
ASP	237	OD1	11	1	3[O], 6[C], 2[N],
ASP	237	OD2	11	1	3[O], 2[N], 6[C],
ASP	237	CG	10	1	3[O], 2[N], 5[C],
TYR	267	CZ	2	1	2[O],
TYR	267	CE2	1	1	1[O],
GLU	271	OE1	14	1	3[O], 8[C], 3[N],
GLU	271	OE2	15	1	3[N], 8[C], 4[O],
GLU	271	CG	12	1	3[O], 2[N], 7[C],
GLU	271	CD	14	1	3[N], 8[C], 3[O],
LYS	274	NZ	19	1	10[C], 5[N], 4[O],
LYS	274	CD	16	1	3[O], 9[C], 4[N],
LYS	274	CG	16	1	8[C], 5[N], 3[O],
LYS	274	CE	18	1	10[C], 5[N], 3[O],
LYS	275	CD	18	1	3[O], 10[C], 5[N],
LYS	275	NZ	19	1	10[C], 5[N], 4[O],
LYS	275	CE	19	1	10[C], 5[N], 4[O],
LYS	275	CG	18	1	5[N], 10[C], 3[O],
SER	278	OG	11	1	5[N], 6[C],
PHE	306	CZ	3	1	1[C], 2[N],
PHE	306	CE2	3	1	1[C], 2[N],
PHE	306	CE1	2	1	1[N], 1[C],
VAL	341	CG2	1	1	1[O],
THR	345	OG1	3	1	3[O],
ARG	346	NE	14	1	2[O], 5[N], 7[C],
ARG	346	CZ	19	1	9[C], 1[P], 5[N], 4[O],
ARG	346	CG	12	1	5[N], 6[C], 1[O],
ARG	346	CD	16	1	5[N], 9[C], 2[O],
ILE	347	CD1	12	1	4[N], 6[C], 2[O],
ILE	347	CG2	5	1	2[N], 3[C],
ILE	347	CG1	13	1	5[N], 6[C], 2[O],
PRO	348	CG	1	1	1[N],
PRO	348	CD	5	1	3[N], 2[C],
VAL	350	CG2	1	1	1[C],
ASP	369	OD2	9	1	3[O], 1[P], 3[C], 2[N],
ASP	369	OD1	15	1	6[O], 2[P], 5[C], 2[N],
ASP	369	CG	9	1	2[C], 1[P], 1[N], 5[O],
VAL	372	CG2	2	1	2[O],
VAL	372	CG1	1	1	1[O],
Total = 87


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