Atome 2 Filter

Binding Site Prediction
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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: 3JA_A_2(4W8D) / Model_17(4W8D/A) = [5.5]	Download	810.87	26.21	MPSSSSVTQPEPEATQGIELPACARKPRDPDFEAPASLHAQSKESNPLVLAPPPCPIICPEHERKMRRTSKSCIVPPPRQRQFMGDVVGLKVPDLVTGWKLPRKSSAHRCFLAAGGDVTVEPQPSSLAGANTKCPVRVPACAGSPTCGPRGENGVLIVSQDDRPAGLVNSRRRYSKESKPAVNGEDGVLLSEYEEDSADAAVRQTVARVRSKNCVLLIVLLVIIIVLAVAGGVGVGFVNKHYTTLTHRMYLESGERIVLNSSVMLLKNYHETLRADARHLLSFVRSSMIGRKPESIAVVQSTLYLPFFEAWSTWLFSSNVPSTHSIYVSMCGEPLANTVDCPFMALTIVCMPNVLQAACFYMHSDEVDRSRMIVNRIEVNESGIPRIGAFYKYVPLKVNYAHYQTNNDYGYFLDQDCAASLDGKVHTTLTIRRQIVVGDLVIICDASGFFERWFQRFEKGLQKKKDSHSVLFVNDGTVLAYDCGAPPRHRHVVSPCSMRLVPHKMGDCMAGKADMIDRIVDTFTVAMQRNKLMKRGGLSKDHVALTERVGDYIVVYQDFLSFRVGDGEPKTVFIAAYAVPLDTSLGRDGFVQISICVVIIIICMFLLGGVAMVAVNQMMRVVEVISQLSTHAATYDTKRMRSVLDRQKPGMLARVITSADIINCEFQHILTNLNAYRPFLPQSLLTKSSYSFSDEPLEPPSLWRSDVALGGSAADDVVVDEDGVPAKPLPRFHLKNTLEGSVSNPVENWRLLQRGFHRTKSTILVVSLSNVALDAGESVDAVNLFVQTVLNHAAIANGVVEVIEFQKIVVSFNSHFPVPRHQEKACLCALAIREEFRDRGCSISIGIASGYNYVGTTGTEQQKARVIMGESVVVAQSLTSLKNYLGCSILATDQVVFEALVTAVAVDVVQLYYEHNHQWVQYGVSEIIGNRYAVLSPDMQLVKSVFKLVRYRQAEEALEAVRRYVDAAAERRETPSWPVRRIHALVERQQLLIRSGYRRQRLQWQALEGDEIIMKHLSEENQSYNSKRQPRLMATVSTATVDSLATLSTHAKAAPCEFGFVSGDVLNAGSEAELARALVGEQSKLSMTRRQLAPIPSSCFSEDALFPVFTVKSSDGDEEERSPGSSRLSSQHNRVTDGNAEASGADSEEMRPVLLVEPQTLRSEERHDVRIGALLPPFTVTTSSPFLPAHDMEYPCTTAGISSMLSNSRRHSALDRQRHIAPTPLHDGTCHASTYATSGALGGVSGGKSSIGASLATTSAGNLGRTADSALKQSSENVAGLAKMHCSYKLPQRIVSVNGQVFHRTSQLVGRGSFGEVYVAISETGSLGAMKVFPLNDNNAPQLIREVETLSQMRHENIVGYDCCAVQDNFFFIICEYLAAGTLGSLIQKLGVIPERAARKYACDMLFGLGYLHQHSWLHCDIKPENILVTSDGTCKLADFGAASLGRSLTDAVSVRGTPRFSAPEAILGTWNQQADIYSFGITVAQMVTGVHPWHKYTEPDHLFVAHYAGEIRHSLQTGMPCAMQPDLPTNLQDKELESAIHRCCEFDPARRPTAEELVTLLS
Consensus [pKd Mean = 5.50]	-	810 (s=0)	26 (s=0)	MPSSSSVTQPEPEATQGIELPACARKPRDPDFEAPASLHAQSKESNPLVLAPPPCPIICPEHERKMRRTSKSCIVPPPRQRQFMGDVVGLKVPDLVTGWKLPRKSSAHRCFLAAGGDVTVEPQPSSLAGANTKCPVRVPACAGSPTCGPRGENGVLIVSQDDRPAGLVNSRRRYSKESKPAVNGEDGVLLSEYEEDSADAAVRQTVARVRSKNCVLLIVLLVIIIVLAVAGGVGVGFVNKHYTTLTHRMYLESGERIVLNSSVMLLKNYHETLRADARHLLSFVRSSMIGRKPESIAVVQSTLYLPFFEAWSTWLFSSNVPSTHSIYVSMCGEPLANTVDCPFMALTIVCMPNVLQAACFYMHSDEVDRSRMIVNRIEVNESGIPRIGAFYKYVPLKVNYAHYQTNNDYGYFLDQDCAASLDGKVHTTLTIRRQIVVGDLVIICDASGFFERWFQRFEKGLQKKKDSHSVLFVNDGTVLAYDCGAPPRHRHVVSPCSMRLVPHKMGDCMAGKADMIDRIVDTFTVAMQRNKLMKRGGLSKDHVALTERVGDYIVVYQDFLSFRVGDGEPKTVFIAAYAVPLDTSLGRDGFVQISICVVIIIICMFLLGGVAMVAVNQMMRVVEVISQLSTHAATYDTKRMRSVLDRQKPGMLARVITSADIINCEFQHILTNLNAYRPFLPQSLLTKSSYSFSDEPLEPPSLWRSDVALGGSAADDVVVDEDGVPAKPLPRFHLKNTLEGSVSNPVENWRLLQRGFHRTKSTILVVSLSNVALDAGESVDAVNLFVQTVLNHAAIANGVVEVIEFQKIVVSFNSHFPVPRHQEKACLCALAIREEFRDRGCSISIGIASGYNYVGTTGTEQQKARVIMGESVVVAQSLTSLKNYLGCSILATDQVVFEALVTAVAVDVVQLYYEHNHQWVQYGVSEIIGNRYAVLSPDMQLVKSVFKLVRYRQAEEALEAVRRYVDAAAERRETPSWPVRRIHALVERQQLLIRSGYRRQRLQWQALEGDEIIMKHLSEENQSYNSKRQPRLMATVSTATVDSLATLSTHAKAAPCEFGFVSGDVLNAGSEAELARALVGEQSKLSMTRRQLAPIPSSCFSEDALFPVFTVKSSDGDEEERSPGSSRLSSQHNRVTDGNAEASGADSEEMRPVLLVEPQTLRSEERHDVRIGALLPPFTVTTSSPFLPAHDMEYPCTTAGISSMLSNSRRHSALDRQRHIAPTPLHDGTCHASTYATSGALGGVSGGKSSIGASLATTSAGNLGRTADSALKQSSENVAGLAKMHCSYKLPQRIVSVNGQVFHRTSQLVGRGSFGEVYVAISETGSLGAMKVFPLNDNNAPQLIREVETLSQMRHENIVGYDCCAVQDNFFFIICEYLAAGTLGSLIQKLGVIPERAARKYACDMLFGLGYLHQHSWLHCDIKPENILVTSDGTCKLADFGAASLGRSLTDAVSVRGTPRFSAPEAILGTWNQQADIYSFGITVAQMVTGVHPWHKYTEPDHLFVAHYAGEIRHSLQTGMPCAMQPDLPTNLQDKELESAIHRCCEFDPARRPTAEELVTLLS

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
VAL	1309	CG2	16	1	1[O], 11[C], 4[N],
VAL	1309	CB	15	1	1[O], 10[C], 4[N],
VAL	1309	CG1	20	1	1[O], 13[C], 6[N],
VAL	1309	N	9	1	1[O], 2[N], 6[C],
VAL	1309	CA	12	1	1[O], 3[N], 8[C],
VAL	1309	C	14	1	1[O], 3[N], 10[C],
VAL	1309	O	15	1	1[O], 3[N], 11[C],
GLY	1310	C	16	1	1[O], 4[N], 11[C],
GLY	1310	O	12	1	1[O], 3[N], 8[C],
GLY	1310	CA	16	1	1[O], 4[N], 11[C],
GLY	1310	N	13	1	1[O], 2[N], 10[C],
ARG	1311	CD	1	1	1[O],
ARG	1311	CG	4	1	1[O], 3[C],
ARG	1311	CB	7	1	1[O], 4[C], 2[N],
ARG	1311	N	14	1	1[O], 3[N], 10[C],
ARG	1311	CA	12	1	1[O], 3[N], 8[C],
ARG	1311	C	15	1	1[O], 3[N], 11[C],
ARG	1311	O	15	1	1[O], 3[N], 11[C],
GLY	1312	C	9	1	1[O], 2[N], 6[C],
GLY	1312	CA	12	1	1[O], 3[N], 8[C],
GLY	1312	N	13	1	1[O], 3[N], 9[C],
GLY	1312	O	5	1	2[N], 3[C],
SER	1313	CA	4	1	2[N], 2[C],
SER	1313	CB	3	1	1[C], 2[N],
SER	1313	N	7	1	2[N], 5[C],
SER	1313	C	1	1	1[N],
SER	1313	O	4	1	2[N], 2[C],
SER	1313	OG	4	1	2[N], 2[C],
GLY	1315	O	5	1	1[O], 1[N], 3[C],
GLU	1316	CA	2	1	2[C],
GLU	1316	O	3	1	3[C],
GLU	1316	C	5	1	1[O], 1[N], 3[C],
VAL	1317	CA	18	1	1[O], 12[C], 5[N],
VAL	1317	O	10	1	1[O], 2[N], 7[C],
VAL	1317	CG1	21	1	1[O], 14[C], 6[N],
VAL	1317	N	13	1	1[O], 3[N], 9[C],
VAL	1317	C	14	1	1[O], 2[N], 11[C],
VAL	1317	CG2	21	1	1[O], 14[C], 6[N],
VAL	1317	CB	21	1	1[O], 14[C], 6[N],
TYR	1318	CA	1	1	1[C],
TYR	1318	N	10	1	1[O], 2[N], 7[C],
TYR	1318	C	8	1	3[N], 5[C],
TYR	1318	O	11	1	7[C], 4[N],
VAL	1319	CA	4	1	2[N], 2[C],
VAL	1319	CG2	9	1	3[N], 6[C],
VAL	1319	CG1	2	1	1[C], 1[N],
VAL	1319	N	6	1	2[N], 4[C],
VAL	1319	CB	3	1	1[C], 2[N],
GLY	1328	N	1	1	1[N],
GLY	1328	C	7	1	5[C], 2[N],
GLY	1328	O	7	1	4[C], 3[N],
GLY	1328	CA	3	1	1[C], 2[N],
ALA	1329	C	12	1	9[C], 3[N],
ALA	1329	CB	18	1	12[C], 6[N],
ALA	1329	O	8	1	6[C], 2[N],
ALA	1329	N	10	1	7[C], 3[N],
ALA	1329	CA	13	1	9[C], 4[N],
MET	1330	CA	4	1	3[C], 1[N],
MET	1330	N	11	1	9[C], 2[N],
MET	1330	O	3	1	3[C],
MET	1330	C	5	1	4[C], 1[N],
LYS	1331	CG	5	1	2[N], 3[C],
LYS	1331	CA	5	1	1[N], 4[C],
LYS	1331	N	5	1	1[N], 4[C],
LYS	1331	NZ	6	1	2[N], 4[C],
LYS	1331	CD	10	1	2[N], 8[C],
LYS	1331	CE	6	1	2[N], 4[C],
LYS	1331	CB	7	1	2[N], 5[C],
GLU	1346	CD	2	1	1[N], 1[C],
GLU	1346	OE1	2	1	1[N], 1[C],
GLU	1346	OE2	6	1	2[N], 4[C],
LEU	1350	CD2	1	1	1[C],
LEU	1350	CD1	2	1	1[N], 1[C],
VAL	1359	CB	11	1	7[C], 4[N],
VAL	1359	N	2	1	1[C], 1[N],
VAL	1359	CG2	15	1	10[C], 5[N],
VAL	1359	O	2	1	1[C], 1[N],
VAL	1359	C	2	1	1[C], 1[N],
VAL	1359	CG1	13	1	9[C], 4[N],
VAL	1359	CA	6	1	5[C], 1[N],
GLY	1360	N	2	1	1[C], 1[N],
GLY	1360	O	2	1	1[C], 1[N],
GLY	1360	C	1	1	1[C],
ILE	1373	O	1	1	1[C],
ILE	1374	C	2	1	1[C], 1[N],
CYS	1375	O	7	1	5[C], 2[N],
CYS	1375	SG	10	1	7[C], 3[N],
CYS	1375	C	8	1	6[C], 2[N],
CYS	1375	CA	8	1	6[C], 2[N],
CYS	1375	CB	10	1	7[C], 3[N],
CYS	1375	N	4	1	3[C], 1[N],
GLU	1376	CD	4	1	2[C], 2[N],
GLU	1376	C	11	1	8[C], 3[N],
GLU	1376	CG	4	1	2[C], 2[N],
GLU	1376	O	15	1	10[C], 5[N],
GLU	1376	OE1	1	1	1[N],
GLU	1376	CB	6	1	4[C], 2[N],
GLU	1376	N	8	1	6[C], 2[N],
GLU	1376	OE2	2	1	1[C], 1[N],
GLU	1376	CA	7	1	5[C], 2[N],
TYR	1377	O	9	1	6[C], 3[N],
TYR	1377	CG	9	1	6[C], 3[N],
TYR	1377	CD2	7	1	4[C], 3[N],
TYR	1377	CE1	12	1	8[C], 4[N],
TYR	1377	CE2	7	1	4[C], 3[N],
TYR	1377	CB	9	1	6[C], 3[N],
TYR	1377	CA	11	1	7[C], 4[N],
TYR	1377	N	9	1	6[C], 3[N],
TYR	1377	C	9	1	6[C], 3[N],
TYR	1377	CD1	12	1	8[C], 4[N],
TYR	1377	CZ	7	1	4[C], 3[N],
LEU	1378	C	11	1	7[C], 4[N],
LEU	1378	CG	12	1	8[C], 4[N],
LEU	1378	CB	13	1	9[C], 4[N],
LEU	1378	CD1	13	1	9[C], 4[N],
LEU	1378	O	15	1	11[C], 4[N],
LEU	1378	CA	12	1	8[C], 4[N],
LEU	1378	CD2	8	1	5[C], 3[N],
LEU	1378	N	13	1	9[C], 4[N],
ALA	1379	CA	5	1	2[N], 3[C],
ALA	1379	C	4	1	2[N], 2[C],
ALA	1379	O	3	1	1[C], 2[N],
ALA	1379	CB	3	1	1[C], 2[N],
ALA	1379	N	7	1	4[C], 3[N],
ALA	1380	N	3	1	1[C], 2[N],
ALA	1380	CA	2	1	1[C], 1[N],
ALA	1380	O	2	1	1[C], 1[N],
ALA	1380	C	4	1	2[C], 2[N],
GLY	1381	O	9	1	3[N], 6[C],
GLY	1381	N	9	1	3[N], 6[C],
GLY	1381	CA	11	1	1[O], 3[N], 7[C],
GLY	1381	C	10	1	1[O], 3[N], 6[C],
THR	1382	N	13	1	1[O], 3[N], 9[C],
THR	1382	CG2	19	1	1[O], 5[N], 13[C],
THR	1382	OG1	10	1	1[O], 2[N], 7[C],
THR	1382	O	2	1	2[C],
THR	1382	CB	13	1	1[O], 3[N], 9[C],
THR	1382	CA	10	1	1[O], 2[N], 7[C],
THR	1382	C	2	1	2[C],
SER	1385	CB	2	1	2[C],
SER	1385	N	1	1	1[C],
SER	1385	OG	4	1	1[O], 2[C], 1[N],
HIS	1419	NE2	1	1	1[C],
ASP	1421	OD2	1	1	1[C],
LYS	1423	CE	1	1	1[C],
GLU	1425	OE1	3	1	1[O], 2[C],
GLU	1425	CD	2	1	2[C],
GLU	1425	N	1	1	1[C],
GLU	1425	CA	7	1	1[O], 1[N], 5[C],
GLU	1425	CG	3	1	1[O], 2[C],
GLU	1425	O	16	1	1[O], 4[N], 11[C],
GLU	1425	CB	6	1	1[O], 1[N], 4[C],
GLU	1425	C	10	1	1[O], 6[C], 3[N],
ASN	1426	ND2	4	1	2[C], 2[N],
ASN	1426	CG	6	1	2[N], 4[C],
ASN	1426	CB	6	1	2[N], 4[C],
ASN	1426	CA	7	1	2[N], 5[C],
ASN	1426	N	5	1	3[C], 2[N],
ASN	1426	C	5	1	3[C], 2[N],
ASN	1426	O	6	1	2[N], 4[C],
ASN	1426	OD1	12	1	1[O], 3[N], 8[C],
ILE	1427	O	3	1	3[C],
ILE	1427	N	3	1	1[N], 2[C],
ILE	1427	CA	2	1	2[C],
ILE	1427	C	3	1	1[N], 2[C],
LEU	1428	CB	19	1	13[C], 6[N],
LEU	1428	CG	21	1	1[O], 14[C], 6[N],
LEU	1428	CD1	21	1	1[O], 14[C], 6[N],
LEU	1428	C	7	1	4[C], 3[N],
LEU	1428	CD2	21	1	1[O], 14[C], 6[N],
LEU	1428	CA	15	1	10[C], 5[N],
LEU	1428	N	10	1	3[N], 7[C],
VAL	1429	O	7	1	4[C], 3[N],
VAL	1429	N	6	1	2[N], 4[C],
VAL	1429	CA	1	1	1[C],
VAL	1429	C	3	1	1[C], 2[N],
THR	1430	CA	1	1	1[N],
LYS	1436	O	1	1	1[C],
LEU	1437	O	8	1	5[C], 3[N],
LEU	1437	C	8	1	2[N], 6[C],
ALA	1438	CB	20	1	14[C], 6[N],
ALA	1438	N	9	1	6[C], 3[N],
ALA	1438	C	9	1	2[N], 7[C],
ALA	1438	CA	11	1	8[C], 3[N],
ALA	1438	O	7	1	2[N], 5[C],
ASP	1439	OD2	6	1	2[N], 4[C],
ASP	1439	OD1	10	1	1[O], 2[N], 7[C],
ASP	1439	C	6	1	2[N], 4[C],
ASP	1439	O	5	1	2[N], 3[C],
ASP	1439	CA	8	1	2[N], 6[C],
ASP	1439	CG	7	1	2[N], 5[C],
ASP	1439	CB	9	1	2[N], 7[C],
ASP	1439	N	10	1	7[C], 3[N],
PHE	1440	CD2	1	1	1[N],
PHE	1440	CA	1	1	1[N],
PHE	1440	N	5	1	2[N], 3[C],
GLY	1441	N	1	1	1[N],
Total = 197


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