Atome 2 Filter


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

Prediction Binding Site :

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C1_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 C1_S1
Complex: ADP_A_4(1G6H) / Model_6(1G6H/A) = [6.3]	Download	1111.36	13.88	MALLEVKQLTKHFGGLTAVGDVTLELNEGELVGLIGPNGAGKTTLFNLLTGVYEPSEGTVTLDGHLLNGKSPYKIASLGLGRTFQNIRLFKDLTVLDNVLIAFGNHHKQHVFTSFLRLPAFYKSEKELKAKALELLKIFDLDGDAETLAKNLSYGQQRRLEIVRALATEPKILFLDEPAAGMNPQETAELTELIRRIKDEFKITIMLIEHDMNLVMEVTERIYVLEYGRLIAQGTPDEIKTNKRVIEAYLGGEA
Consensus [pKd Mean = 6.30]	-	1111 (s=0)	13 (s=0)	MALLEVKQLTKHFGGLTAVGDVTLELNEGELVGLIGPNGAGKTTLFNLLTGVYEPSEGTVTLDGHLLNGKSPYKIASLGLGRTFQNIRLFKDLTVLDNVLIAFGNHHKQHVFTSFLRLPAFYKSEKELKAKALELLKIFDLDGDAETLAKNLSYGQQRRLEIVRALATEPKILFLDEPAAGMNPQETAELTELIRRIKDEFKITIMLIEHDMNLVMEVTERIYVLEYGRLIAQGTPDEIKTNKRVIEAYLGGEA

Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	11	CE	7	1	4[C], 3[N],
LYS	11	NZ	2	1	1[C], 1[N],
LYS	11	CG	8	1	1[O], 4[C], 3[N],
PHE	13	CE1	16	1	8[C], 5[N], 3[O],
PHE	13	CE2	23	1	7[O], 10[C], 5[N], 1[P],
PHE	13	CZ	21	1	10[C], 5[N], 1[P], 5[O],
PHE	13	CG	19	1	4[O], 10[C], 5[N],
PHE	13	CD2	22	1	10[C], 5[N], 1[P], 6[O],
PHE	13	CD1	17	1	5[N], 9[C], 3[O],
LEU	16	CD1	10	1	3[O], 2[N], 5[C],
LEU	16	CD2	17	1	9[C], 4[N], 4[O],
LEU	16	CG	14	1	4[O], 2[N], 8[C],
VAL	19	CG2	6	1	3[O], 1[P], 2[C],
LEU	34	CD2	2	1	2[O],
LEU	34	CG	1	1	1[O],
PRO	37	CG	1	1	1[O],
PRO	37	CD	1	1	1[O],
ASN	38	ND2	5	1	1[P], 4[O],
ASN	38	CG	5	1	1[P], 4[O],
ASN	38	OD1	3	1	2[O], 1[P],
LYS	42	CE	8	1	6[O], 2[P],
LYS	42	CG	10	1	2[P], 1[C], 7[O],
LYS	42	CD	7	1	5[O], 2[P],
LYS	42	NZ	10	1	7[O], 2[P], 1[C],
THR	43	OG1	12	1	2[P], 1[N], 2[C], 7[O],
THR	43	CG2	13	1	2[P], 1[N], 3[C], 7[O],
THR	44	CG2	20	1	9[C], 4[N], 1[P], 6[O],
THR	44	OG1	27	1	2[P], 5[N], 10[C], 10[O],
ASN	47	ND2	11	1	4[O], 1[P], 3[C], 3[N],
ASN	47	OD1	1	1	1[O],
ASN	47	CG	6	1	2[O], 1[C], 2[N], 1[P],
VAL	52	CG1	1	1	1[N],
TYR	53	CD1	6	1	1[O], 2[N], 3[C],
TYR	53	CE2	10	1	5[N], 5[C],
TYR	53	CG	6	1	3[C], 3[N],
TYR	53	CD2	10	1	5[C], 5[N],
TYR	53	CZ	12	1	2[O], 5[N], 5[C],
TYR	53	CE1	8	1	3[N], 4[C], 1[O],
ASP	176	OD1	6	1	1[P], 5[O],
ASP	176	OD2	8	1	2[P], 6[O],
ASP	176	CG	5	1	4[O], 1[P],
GLU	177	OE1	4	1	1[P], 3[O],
GLU	177	CG	4	1	1[P], 3[O],
GLU	177	OE2	6	1	1[P], 5[O],
GLU	177	CD	4	1	3[O], 1[P],
ILE	208	CG2	5	1	1[P], 4[O],
ILE	208	CG1	3	1	2[O], 1[P],
ILE	208	CD1	7	1	5[O], 2[P],
HIS	210	NE2	1	1	1[O],
HIS	210	CD2	3	1	1[P], 2[O],
HIS	210	CG	1	1	1[O],
LEU	225	CD1	5	1	4[O], 1[P],
LEU	225	CG	1	1	1[O],
Total = 53

Download csv file of statistical distribution of contacts