Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_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 C4_S1
Complex: 2SA_E_5(2PTR) / Model_25(2PTR/B) = [8.9]	Download	2141.88	0.53	MNALTALSPLDGRYASKCDALRPFLSEFGLIHARVTVEVRWLQALSNRPEIVEVAPFSAETNAALDAIVSNFSEEDANRIKEIERTTNHDVKAVEYFLKEKIAGIAELQNAGEFIHFACTSEDINNLSHALMLKNGREVLVSSMKQILNAISALATTHAEQPMLSRTHGQTASPTTLGKEMANVAYRLARQIKQFENVELLGKINGAVGNYNAHLSAYPNVDWPAHSQAFVESLGLTFNPYTTQIEPHDYMAELFDALRRFNTILIDFNRDVWGYISLGYFKQKLKEGEVGSSTMPHKVNPIDFENSEGNLGIANAVLAHLGEKLPISRWQRDLTDSTVLRNMGVGFAQSLIAFDACLKGIGKLELNANRLNEDLDQAQEVLAEPIQTVMRRYNVEKPYEKLKALTRGQAMTRDMMVDFVNGNELAQVPSEERARLAELTPATYTGNAAEQAKQINELISKI
Complex: AMP_K_11(2PTQ) / Model_51(2PTQ/A) = [5.1]	Download	1309.28	-4.89	MNALTALSPLDGRYASKCDALRPFLSEFGLIHARVTVEVRWLQALSNRPEIVEVAPFSAETNAALDAIVSNFSEEDANRIKEIERTTNHDVKAVEYFLKEKIAGIAELQNAGEFIHFACTSEDINNLSHALMLKNGREVLVSSMKQILNAISALATTHAEQPMLSRTHGQTASPTTLGKEMANVAYRLARQIKQFENVELLGKINGAVGNYNAHLSAYPNVDWPAHSQAFVESLGLTFNPYTTQIEPHDYMAELFDALRRFNTILIDFNRDVWGYISLGYFKQKLKEGEVGSSTMPHKVNPIDFENSEGNLGIANAVLAHLGEKLPISRWQRDLTDSTVLRNMGVGFAQSLIAFDACLKGIGKLELNANRLNEDLDQAQEVLAEPIQTVMRRYNVEKPYEKLKALTRGQAMTRDMMVDFVNGNELAQVPSEERARLAELTPATYTGNAAEQAKQINELISKI
Consensus [pKd Mean = 7.00]	-	1725 (s=416)	-2 (s=2)	MNALTALSPLDGRYASKCDALRPFLSEFGLIHARVTVEVRWLQALSNRPEIVEVAPFSAETNAALDAIVSNFSEEDANRIKEIERTTNHDVKAVEYFLKEKIAGIAELQNAGEFIHFACTSEDINNLSHALMLKNGREVLVSSMKQILNAISALATTHAEQPMLSRTHGQTASPTTLGKEMANVAYRLARQIKQFENVELLGKINGAVGNYNAHLSAYPNVDWPAHSQAFVESLGLTFNPYTTQIEPHDYMAELFDALRRFNTILIDFNRDVWGYISLGYFKQKLKEGEVGSSTMPHKVNPIDFENSEGNLGIANAVLAHLGEKLPISRWQRDLTDSTVLRNMGVGFAQSLIAFDACLKGIGKLELNANRLNEDLDQAQEVLAEPIQTVMRRYNVEKPYEKLKALTRGQAMTRDMMVDFVNGNELAQVPSEERARLAELTPATYTGNAAEQAKQINELISKI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ARG	13	NE	12	2	5[C], 1[P], 6[O],
ARG	13	CZ	13	2	7[O], 1[P], 5[C],
ARG	13	CG	6	2	1[P], 4[O], 1[C],
ARG	13	CD	9	2	3[C], 1[P], 5[O],
TYR	14	CD1	5	2	1[P], 4[O],
TYR	14	CE2	5	2	1[P], 4[O],
TYR	14	CE1	6	2	1[P], 4[O], 1[C],
TYR	14	CG	4	2	1[P], 3[O],
TYR	14	CD2	4	2	3[O], 1[P],
TYR	14	CZ	6	2	1[C], 4[O], 1[P],
GLU	27	CD	2	2	2[O],
GLU	27	OE2	10	2	8[O], 2[P],
LEU	30	CD1	1	2	1[O],
LEU	30	CD2	1	2	1[O],
ARG	34	CZ	18	2	7[O], 9[C], 2[N],
ARG	34	NE	2	2	1[N], 1[O],
LYS	81	NZ	1	2	1[O],
GLU	84	OE1	18	2	1[P], 9[O], 7[C], 1[N],
GLU	84	OE2	18	2	9[O], 1[P], 8[C],
GLU	84	CD	20	2	10[O], 10[C],
GLU	84	CG	12	2	5[O], 7[C],
THR	87	OG1	8	2	4[O], 4[C],
ASN	88	ND2	16	2	9[C], 7[O],
ASN	88	OD1	15	2	7[O], 8[C],
ASN	88	CG	14	2	5[O], 9[C],
HIS	89	CE1	43	2	10[N], 24[C], 9[O],
HIS	89	ND1	40	2	8[O], 23[C], 9[N],
HIS	89	NE2	44	2	10[N], 24[C], 10[O],
HIS	89	CG	40	2	8[O], 23[C], 9[N],
HIS	89	CD2	43	2	9[O], 24[C], 10[N],
ASP	90	CG	38	2	2[P], 14[O], 18[C], 4[N],
ASP	90	OD2	40	2	2[P], 14[O], 18[C], 6[N],
ASP	90	OD1	40	2	6[N], 18[C], 2[P], 14[O],
VAL	91	CG1	11	2	3[N], 6[C], 2[O],
VAL	91	CG2	31	2	6[N], 19[C], 6[O],
LYS	92	NZ	1	2	1[O],
LYS	92	CD	3	2	2[O], 1[C],
LYS	92	CG	1	2	1[O],
GLU	95	OE1	1	2	1[O],
HIS	116	NE2	4	2	2[C], 2[O],
HIS	116	CD2	3	2	2[O], 1[C],
HIS	116	CG	1	2	1[O],
HIS	116	CE1	4	2	2[O], 2[C],
HIS	116	ND1	3	2	2[O], 1[C],
THR	120	OG1	23	2	4[O], 7[N], 12[C],
THR	120	CG2	15	2	8[C], 4[N], 3[O],
SER	121	OG	40	2	10[N], 21[C], 9[O],
GLU	122	CG	25	2	3[O], 10[N], 12[C],
GLU	122	OE1	34	2	5[O], 19[C], 10[N],
GLU	122	CD	24	2	4[O], 9[N], 11[C],
GLU	122	OE2	14	2	6[N], 8[C],
ASP	123	OD2	1	2	1[O],
ASP	123	CG	1	2	1[O],
ILE	124	CG1	1	2	1[O],
ASN	125	OD1	13	2	2[O], 7[C], 4[N],
ASN	125	CG	18	2	2[O], 11[C], 5[N],
ASN	125	ND2	32	2	10[N], 18[C], 4[O],
VAL	208	CG1	2	2	1[O], 1[C],
GLN	244	CD	26	2	13[C], 9[N], 4[O],
GLN	244	CG	23	2	4[O], 12[C], 7[N],
GLN	244	OE1	28	2	4[O], 10[N], 14[C],
GLN	244	NE2	24	2	12[C], 8[N], 4[O],
ILE	245	CG2	8	2	4[C], 4[N],
GLU	289	CD	1	2	1[O],
GLU	289	OE2	1	2	1[O],
GLU	289	OE1	1	2	1[O],
VAL	290	CG1	6	2	1[N], 3[C], 2[O],
MET	295	SD	9	2	4[O], 4[C], 1[N],
MET	295	CG	9	2	1[N], 4[C], 4[O],
MET	295	CE	13	2	3[N], 6[C], 4[O],
PRO	296	CD	1	2	1[C],
HIS	297	CD2	1	2	1[O],
HIS	297	NE2	3	2	1[C], 2[O],
HIS	297	ND1	1	2	1[O],
HIS	297	CE1	3	2	2[O], 1[C],
LYS	298	CG	7	2	1[N], 4[C], 2[O],
LYS	298	NZ	14	2	3[N], 7[C], 4[O],
LYS	298	CD	11	2	2[N], 5[C], 4[O],
LYS	298	CE	9	2	2[O], 2[N], 5[C],
ASN	300	ND2	22	2	6[O], 11[C], 5[N],
ASN	300	OD1	15	2	3[O], 4[N], 8[C],
ASN	300	CG	18	2	10[C], 4[N], 4[O],
PRO	301	CD	1	2	1[O],
ILE	302	CG2	24	2	5[N], 12[C], 6[O], 1[P],
ILE	302	CD1	17	2	2[N], 8[C], 1[P], 6[O],
ILE	302	CG1	16	2	5[O], 1[P], 8[C], 2[N],
ASP	303	OD1	1	2	1[O],
GLU	305	OE2	7	2	1[O], 3[N], 3[C],
ASN	306	CG	6	2	1[P], 4[O], 1[C],
ASN	306	ND2	8	2	4[O], 1[P], 3[C],
ASN	306	OD1	6	2	1[P], 4[O], 1[C],
ASN	310	OD1	2	2	2[O],
ASN	310	CG	3	2	1[P], 2[O],
ASN	310	ND2	4	2	3[O], 1[P],
ARG	332	CD	24	2	13[C], 9[N], 2[O],
ARG	332	CG	18	2	2[O], 6[N], 10[C],
ARG	332	NE	25	2	2[O], 10[N], 13[C],
ARG	332	CZ	29	2	10[N], 16[C], 3[O],
LEU	334	CD2	52	2	16[O], 2[P], 24[C], 10[N],
LEU	334	CG	50	2	2[P], 15[O], 23[C], 10[N],
LEU	334	CD1	51	2	15[O], 2[P], 24[C], 10[N],
ASP	336	OD2	10	2	5[C], 5[N],
ASP	336	CG	1	2	1[C],
ASP	336	OD1	3	2	1[C], 2[N],
SER	337	OG	44	2	2[P], 14[O], 20[C], 8[N],
THR	338	OG1	12	2	2[P], 8[O], 2[C],
THR	338	CG2	12	2	2[C], 8[O], 2[P],
ARG	341	NE	20	2	12[O], 2[P], 6[C],
ARG	341	CG	12	2	2[C], 8[O], 2[P],
ARG	341	CD	14	2	2[P], 8[O], 4[C],
ARG	341	CZ	24	2	2[P], 12[O], 10[C],
ILE	352	CG2	2	2	2[O],
Total = 112


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