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_6(3PDT) / Model_10(3PDT/A) = [4.9]	Download	1135.24	34.22	MNPATQDAAAAEEESPVVCTAKKYIFDLHSYAWKESDCLIRIPRPHKGMGHGGMRVCYAVEDVDEEGAGTPMVAKMFRRNISDVVEKDYFNEGAAQCMCEEFANNFNRIHLTNIHKPNISFLQCYVVRIPRDSIPVASQKKRTGFFSYKTQDTGEVMFVMEPMLSGKFTKYNSNYGETYREDKKAALTSSEAKRRTEVFEAAEAFSHFTLVESGGSMLVCDLQGVNDFLTDPQIHTEDGKGLGMGNMGQEGIDKWIEKHECNEICRALGLQPLLGAVPSSTACAKEENLNLGLRAQLQSQNPVRLRDLVPLTKPLEEMTEAERIEYALKVSRLTD
Consensus [pKd Mean = 4.90]	-	1135 (s=0)	34 (s=0)	MNPATQDAAAAEEESPVVCTAKKYIFDLHSYAWKESDCLIRIPRPHKGMGHGGMRVCYAVEDVDEEGAGTPMVAKMFRRNISDVVEKDYFNEGAAQCMCEEFANNFNRIHLTNIHKPNISFLQCYVVRIPRDSIPVASQKKRTGFFSYKTQDTGEVMFVMEPMLSGKFTKYNSNYGETYREDKKAALTSSEAKRRTEVFEAAEAFSHFTLVESGGSMLVCDLQGVNDFLTDPQIHTEDGKGLGMGNMGQEGIDKWIEKHECNEICRALGLQPLLGAVPSSTACAKEENLNLGLRAQLQSQNPVRLRDLVPLTKPLEEMTEAERIEYALKVSRLTD

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
MET	72	C	5	1	2[N], 3[C],
MET	72	CB	1	1	1[N],
MET	72	O	4	1	2[N], 2[C],
MET	72	CA	3	1	2[N], 1[C],
VAL	73	CG2	12	1	1[O], 5[N], 6[C],
VAL	73	CG1	18	1	3[O], 5[N], 9[C], 1[P],
VAL	73	CB	12	1	1[O], 5[N], 6[C],
VAL	73	O	5	1	2[C], 3[N],
VAL	73	CA	10	1	5[C], 5[N],
VAL	73	C	7	1	4[C], 3[N],
VAL	73	N	8	1	4[C], 4[N],
ALA	74	N	4	1	2[C], 2[N],
ALA	74	O	2	1	1[O], 1[N],
LYS	75	NZ	27	1	10[O], 5[N], 10[C], 2[P],
LYS	75	CG	19	1	5[O], 5[N], 8[C], 1[P],
LYS	75	CE	27	1	10[O], 5[N], 10[C], 2[P],
LYS	75	CB	9	1	4[O], 1[N], 3[C], 1[P],
LYS	75	CD	22	1	6[O], 5[N], 9[C], 2[P],
LYS	75	N	1	1	1[O],
LYS	75	CA	4	1	3[O], 1[P],
MET	76	C	1	1	1[O],
MET	76	O	1	1	1[O],
ARG	78	CZ	2	1	2[O],
ARG	78	CD	1	1	1[O],
ARG	78	NE	2	1	2[O],
GLU	92	OE2	4	1	3[O], 1[P],
GLU	92	CD	1	1	1[O],
GLN	96	NE2	2	1	2[N],
GLN	96	OE1	1	1	1[O],
LEU	122	CD2	3	1	2[N], 1[C],
LEU	122	CG	5	1	2[C], 3[N],
LEU	122	CB	5	1	2[C], 3[N],
LEU	122	CA	1	1	1[N],
LEU	122	N	1	1	1[N],
LEU	122	CD1	10	1	5[C], 5[N],
GLN	123	O	1	1	1[N],
VAL	159	CG2	1	1	1[O],
MET	160	C	1	1	1[N],
GLU	161	C	5	1	2[C], 3[N],
GLU	161	CB	8	1	3[N], 5[C],
GLU	161	CD	10	1	1[O], 4[C], 4[N], 1[P],
GLU	161	OE2	7	1	1[O], 2[N], 3[C], 1[P],
GLU	161	CA	5	1	2[C], 3[N],
GLU	161	OE1	15	1	4[O], 5[C], 5[N], 1[P],
GLU	161	O	6	1	3[C], 3[N],
GLU	161	CG	7	1	1[O], 3[N], 3[C],
GLU	161	N	4	1	2[C], 2[N],
PRO	162	CA	5	1	2[N], 3[C],
PRO	162	O	10	1	5[C], 5[N],
PRO	162	CB	3	1	2[N], 1[C],
PRO	162	C	8	1	4[C], 4[N],
PRO	162	CD	3	1	2[N], 1[C],
PRO	162	N	5	1	2[C], 3[N],
PRO	162	CG	2	1	1[N], 1[C],
MET	163	CG	7	1	3[N], 4[C],
MET	163	CE	5	1	3[N], 2[C],
MET	163	CA	9	1	4[C], 5[N],
MET	163	N	8	1	4[C], 4[N],
MET	163	SD	5	1	3[N], 2[C],
MET	163	CB	7	1	3[N], 4[C],
MET	163	C	8	1	4[C], 4[N],
MET	163	O	7	1	3[N], 4[C],
LEU	164	N	10	1	5[C], 5[N],
LEU	164	O	10	1	5[N], 5[C],
LEU	164	CG	11	1	5[N], 6[C],
LEU	164	CB	12	1	5[N], 7[C],
LEU	164	CD1	13	1	5[N], 8[C],
LEU	164	CD2	8	1	4[C], 4[N],
LEU	164	C	9	1	4[C], 5[N],
LEU	164	CA	10	1	5[C], 5[N],
SER	165	CA	4	1	2[N], 2[C],
SER	165	C	2	1	1[C], 1[N],
SER	165	CB	2	1	1[C], 1[N],
SER	165	N	7	1	3[N], 4[C],
GLY	166	N	2	1	1[C], 1[N],
GLY	166	O	3	1	1[C], 2[N],
GLY	166	C	1	1	1[C],
PHE	168	CA	13	1	2[O], 3[N], 8[C],
PHE	168	O	5	1	2[O], 3[C],
PHE	168	CD2	25	1	8[O], 5[N], 10[C], 2[P],
PHE	168	C	8	1	2[O], 2[N], 4[C],
PHE	168	CZ	27	1	10[O], 5[N], 10[C], 2[P],
PHE	168	CE1	25	1	8[O], 5[N], 10[C], 2[P],
PHE	168	N	7	1	1[O], 2[N], 4[C],
PHE	168	CB	18	1	4[O], 5[N], 9[C],
PHE	168	CG	22	1	6[O], 5[N], 10[C], 1[P],
PHE	168	CE2	27	1	10[O], 5[N], 10[C], 2[P],
PHE	168	CD1	24	1	7[O], 5[N], 10[C], 2[P],
THR	169	N	4	1	2[O], 2[C],
THR	169	C	3	1	2[O], 1[C],
THR	169	CA	3	1	2[O], 1[C],
THR	169	O	1	1	1[O],
LYS	170	CE	6	1	5[O], 1[P],
LYS	170	N	3	1	2[O], 1[C],
LYS	170	CG	6	1	5[O], 1[P],
LYS	170	CA	3	1	3[O],
LYS	170	NZ	6	1	5[O], 1[P],
LYS	170	CD	7	1	5[O], 1[C], 1[P],
LYS	170	CB	5	1	3[O], 1[C], 1[P],
ASN	172	O	1	1	1[O],
SER	173	CA	1	1	1[O],
ASN	174	OD1	1	1	1[O],
ASN	174	N	1	1	1[O],
ASP	221	CG	5	1	4[O], 1[P],
ASP	221	CB	4	1	3[O], 1[P],
ASP	221	C	1	1	1[O],
ASP	221	O	4	1	3[O], 1[P],
ASP	221	OD2	5	1	4[O], 1[P],
ASP	221	CA	1	1	1[O],
ASP	221	N	1	1	1[O],
ASP	221	OD1	5	1	4[O], 1[P],
LEU	222	N	1	1	1[O],
GLN	223	O	5	1	2[O], 1[N], 2[C],
GLN	223	CG	18	1	8[O], 2[N], 6[C], 2[P],
GLN	223	C	4	1	2[O], 1[N], 1[C],
GLN	223	N	1	1	1[O],
GLN	223	OE1	22	1	10[O], 2[N], 8[C], 2[P],
GLN	223	NE2	21	1	10[O], 2[N], 7[C], 2[P],
GLN	223	CB	12	1	6[O], 1[N], 3[C], 2[P],
GLN	223	CD	22	1	10[O], 2[N], 8[C], 2[P],
GLN	223	CA	4	1	3[O], 1[P],
GLY	224	CA	11	1	5[N], 6[C],
GLY	224	C	2	1	2[C],
GLY	224	N	3	1	1[N], 2[C],
VAL	225	CB	2	1	1[C], 1[N],
VAL	225	N	3	1	1[N], 2[C],
VAL	225	CG2	7	1	3[N], 4[C],
PHE	228	O	2	1	1[N], 1[C],
LEU	229	O	3	1	1[C], 2[N],
LEU	229	C	4	1	2[C], 2[N],
THR	230	N	6	1	1[O], 2[N], 3[C],
THR	230	OG1	14	1	3[O], 5[C], 5[N], 1[P],
THR	230	CB	14	1	3[O], 5[C], 5[N], 1[P],
THR	230	CG2	25	1	8[O], 5[N], 10[C], 2[P],
THR	230	CA	10	1	2[O], 4[C], 4[N],
THR	230	O	13	1	5[O], 3[C], 3[N], 2[P],
THR	230	C	14	1	5[O], 4[C], 3[N], 2[P],
ASP	231	N	14	1	6[O], 3[C], 3[N], 2[P],
ASP	231	OD2	17	1	9[O], 2[N], 4[C], 2[P],
ASP	231	C	10	1	7[O], 1[N], 2[P],
ASP	231	CB	21	1	9[O], 3[N], 7[C], 2[P],
ASP	231	O	9	1	7[O], 2[P],
ASP	231	CA	12	1	7[O], 1[N], 2[C], 2[P],
ASP	231	OD1	11	1	7[O], 1[N], 1[C], 2[P],
ASP	231	CG	14	1	7[O], 1[N], 4[C], 2[P],
PRO	232	N	3	1	3[O],
PRO	232	CA	1	1	1[O],
PRO	232	C	1	1	1[O],
PRO	232	O	1	1	1[O],
PRO	232	CD	1	1	1[O],
GLN	233	CB	1	1	1[O],
Total = 151


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