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: ATP_E_5(2FGJ) / Model_43(2FGJ/A) = [7.6]	Download	1237.01	13.68	MVLHSIKRNSKFYVADPASGIRKMSSDELGEIYQGITLFMVPNSDFERGKLKGKGLLDLFGRLIFNQKGLISTVILASFVLSIIGILSSLFSKVIMDEVIPYALKNSLYMFLIVFGIVSFLQTLLSAFRQHVLLFLSRKIDIPVLMGYYDHIIHLPYSFFGSRRVGDVLTRFQDAMTIKNVFTSVSISLVMDITLSVISAVVLWTINQSLFLILVFMVIVNIILIYCFKKPYKKINHEQMEANGLLNSQLIESIRNIDTIKSQHDEEQRLNKIEEKFVHTLEIGYKEGVLQNIQSTISSMTSTMGGLLFMGVGALFIIDGKMTIGDLLVFQTLSQYFTEPIQNLVGLQLTFQEVQVAVSRLQELMEVDREDIALDYSIRDFTLCDDIEFKDVTFAYGSRPPVIKNFNLRIKQGEKIAFVGESGAGKSTLVRLLLRFINPNEGKICIGANDLSDLDYGKLRKKISYIPQTIELFTGTIIDNLKIGNPSVTYEDMVRVCRIVGIHDTIQRLQNRYGSFVEEGGQNFSGGEKQRLAIARALLSKADLYIFDEATSNLDSFSEQIIQDLIFNKIMDKTTIVVAHRLSTILRCDKICFLENGTIVEYGTHEELMAKNGKYARMVGLQSVQVNQQIQSQAVLDTEEVTYG
Consensus [pKd Mean = 7.60]	-	1237 (s=0)	13 (s=0)	MVLHSIKRNSKFYVADPASGIRKMSSDELGEIYQGITLFMVPNSDFERGKLKGKGLLDLFGRLIFNQKGLISTVILASFVLSIIGILSSLFSKVIMDEVIPYALKNSLYMFLIVFGIVSFLQTLLSAFRQHVLLFLSRKIDIPVLMGYYDHIIHLPYSFFGSRRVGDVLTRFQDAMTIKNVFTSVSISLVMDITLSVISAVVLWTINQSLFLILVFMVIVNIILIYCFKKPYKKINHEQMEANGLLNSQLIESIRNIDTIKSQHDEEQRLNKIEEKFVHTLEIGYKEGVLQNIQSTISSMTSTMGGLLFMGVGALFIIDGKMTIGDLLVFQTLSQYFTEPIQNLVGLQLTFQEVQVAVSRLQELMEVDREDIALDYSIRDFTLCDDIEFKDVTFAYGSRPPVIKNFNLRIKQGEKIAFVGESGAGKSTLVRLLLRFINPNEGKICIGANDLSDLDYGKLRKKISYIPQTIELFTGTIIDNLKIGNPSVTYEDMVRVCRIVGIHDTIQRLQNRYGSFVEEGGQNFSGGEKQRLAIARALLSKADLYIFDEATSNLDSFSEQIIQDLIFNKIMDKTTIVVAHRLSTILRCDKICFLENGTIVEYGTHEELMAKNGKYARMVGLQSVQVNQQIQSQAVLDTEEVTYG

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	394	CZ	8	1	4[N], 4[C],
PHE	394	CE2	12	1	5[N], 1[O], 6[C],
PHE	394	CD2	1	1	1[O],
TYR	396	CD2	15	1	8[C], 2[O], 5[N],
TYR	396	CE2	19	1	9[C], 1[P], 5[N], 4[O],
TYR	396	CE1	23	1	1[P], 10[C], 5[N], 7[O],
TYR	396	CD1	22	1	10[C], 1[P], 5[N], 6[O],
TYR	396	CG	18	1	3[O], 5[N], 10[C],
TYR	396	CZ	22	1	10[C], 1[P], 6[O], 5[N],
PRO	400	CG	3	1	1[C], 2[N],
PRO	400	CD	1	1	1[C],
PRO	401	CD	9	1	4[C], 2[N], 3[O],
PRO	401	CG	6	1	1[N], 3[O], 2[C],
ILE	403	CG2	22	1	3[N], 8[O], 2[P], 9[C],
ILE	403	CG1	20	1	1[P], 10[C], 4[N], 5[O],
ILE	403	CD1	21	1	4[N], 6[O], 1[P], 10[C],
GLU	421	OE1	1	1	1[O],
SER	422	OG	15	1	2[C], 3[P], 10[O],
LYS	426	CE	12	1	9[O], 3[P],
LYS	426	NZ	14	1	1[C], 3[P], 10[O],
LYS	426	CG	14	1	3[P], 1[C], 10[O],
LYS	426	CD	11	1	3[P], 8[O],
SER	427	OG	16	1	1[N], 10[O], 3[P], 2[C],
THR	428	CG2	18	1	1[P], 9[C], 3[N], 5[O],
THR	428	OG1	27	1	5[N], 10[O], 10[C], 2[P],
VAL	430	CG2	2	1	2[O],
ARG	431	CG	7	1	2[N], 2[O], 1[P], 2[C],
ARG	431	CD	12	1	4[C], 1[P], 4[O], 3[N],
ARG	431	NE	17	1	6[C], 1[P], 4[N], 6[O],
ARG	431	CZ	21	1	6[O], 5[N], 9[C], 1[P],
ILE	437	CG1	2	1	1[N], 1[C],
ILE	437	CD1	9	1	5[C], 4[N],
GLN	468	NE2	4	1	1[P], 3[O],
GLN	468	CD	1	1	1[O],
ASP	548	OD1	9	1	7[O], 2[P],
ASP	548	OD2	10	1	7[O], 3[P],
ASP	548	CG	6	1	4[O], 2[P],
GLU	549	OE1	3	1	1[P], 2[O],
GLU	549	CD	7	1	2[P], 5[O],
GLU	549	CG	7	1	2[P], 5[O],
GLU	549	OE2	8	1	2[P], 6[O],
VAL	578	CG2	3	1	2[O], 1[P],
VAL	578	CG1	10	1	8[O], 2[P],
HIS	580	ND1	4	1	1[P], 3[O],
HIS	580	CG	2	1	1[O], 1[P],
HIS	580	CD2	1	1	1[O],
HIS	580	NE2	1	1	1[O],
HIS	580	CE1	3	1	2[O], 1[P],
LEU	594	CD1	8	1	1[C], 2[P], 5[O],
LEU	594	CG	4	1	1[P], 3[O],
LEU	594	CD2	1	1	1[O],
ASN	596	OD1	1	1	1[O],
Total = 52


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