Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: ATP_G_7(2FGK) / Model_60(2FGK/C) = [5.6]	Download	712.91	5.69	MTKQALLEVSNLVREFPAGESTIQILKGIDLTIYEGELVAIVGQSGSGKSTLMNILGCLDRPTSGSYKVNGQETGKLEPDQLAQLRREYFGFIFQRYHLLGDLSAEGNVEVPAVYAGVTPADRKQRATALLTELGLGTKTQNRPSQLSGGQQQRVSIARALMNGGDVILADEPTGALDSHSGVEVMRILRELNAAGHTIILVTHDMQVAKNATRIIEISDGEIISDRPNVPDQSLEEVKSDPDAAPALQNKQKKGKSISAWRSTLDRLSEAFQMALLSMNAHRMRTFLTMLGIIIGIASVVTVVALGNGSQQQILSNISSLGTNTITVFQGRGFGDNSKTANFKTLVPADADALMTQPYVSAVSPMVSTSKTMRSQQNEANATINGVSNDYFDVKGLVFKDGQTFDQRSVRDRSQDVVIDTNTQKQFFSDGTNPIGQVVLLGSVPARIIGIVEPQTSGMGSDDTLNVYMPYTTVMSRMLGQAHVRNIVVRINDKYSTSAAENAIVNLLTQRHGAQDIFTMNSDSIRQTIEKTTSTMTLLVSAIAVISLVVGGIGVMNIMLVSVTERTQEIGVRMAVGARQSDILQQFLIEAILVCLIGGVLGVLLSLGLGQLINKFAGGNFAVAYSTTSIVAAFVCSTLIGVVFGFLPAKNAAKLDPVAALSRE
Complex: ADP_A_5(2HYD) / Model_132(2HYD/A) = [5.5]	Download	1232.06	-3.00	MTKQALLEVSNLVREFPAGESTIQILKGIDLTIYEGELVAIVGQSGSGKSTLMNILGCLDRPTSGSYKVNGQETGKLEPDQLAQLRREYFGFIFQRYHLLGDLSAEGNVEVPAVYAGVTPADRKQRATALLTELGLGTKTQNRPSQLSGGQQQRVSIARALMNGGDVILADEPTGALDSHSGVEVMRILRELNAAGHTIILVTHDMQVAKNATRIIEISDGEIISDRPNVPDQSLEEVKSDPDAAPALQNKQKKGKSISAWRSTLDRLSEAFQMALLSMNAHRMRTFLTMLGIIIGIASVVTVVALGNGSQQQILSNISSLGTNTITVFQGRGFGDNSKTANFKTLVPADADALMTQPYVSAVSPMVSTSKTMRSQQNEANATINGVSNDYFDVKGLVFKDGQTFDQRSVRDRSQDVVIDTNTQKQFFSDGTNPIGQVVLLGSVPARIIGIVEPQTSGMGSDDTLNVYMPYTTVMSRMLGQAHVRNIVVRINDKYSTSAAENAIVNLLTQRHGAQDIFTMNSDSIRQTIEKTTSTMTLLVSAIAVISLVVGGIGVMNIMLVSVTERTQEIGVRMAVGARQSDILQQFLIEAILVCLIGGVLGVLLSLGLGQLINKFAGGNFAVAYSTTSIVAAFVCSTLIGVVFGFLPAKNAAKLDPVAALSRE
Complex: 12D_A_2(3B5J) / Model_64(3B5J/A) = [5.0]	Download	456.47	5.69	MTKQALLEVSNLVREFPAGESTIQILKGIDLTIYEGELVAIVGQSGSGKSTLMNILGCLDRPTSGSYKVNGQETGKLEPDQLAQLRREYFGFIFQRYHLLGDLSAEGNVEVPAVYAGVTPADRKQRATALLTELGLGTKTQNRPSQLSGGQQQRVSIARALMNGGDVILADEPTGALDSHSGVEVMRILRELNAAGHTIILVTHDMQVAKNATRIIEISDGEIISDRPNVPDQSLEEVKSDPDAAPALQNKQKKGKSISAWRSTLDRLSEAFQMALLSMNAHRMRTFLTMLGIIIGIASVVTVVALGNGSQQQILSNISSLGTNTITVFQGRGFGDNSKTANFKTLVPADADALMTQPYVSAVSPMVSTSKTMRSQQNEANATINGVSNDYFDVKGLVFKDGQTFDQRSVRDRSQDVVIDTNTQKQFFSDGTNPIGQVVLLGSVPARIIGIVEPQTSGMGSDDTLNVYMPYTTVMSRMLGQAHVRNIVVRINDKYSTSAAENAIVNLLTQRHGAQDIFTMNSDSIRQTIEKTTSTMTLLVSAIAVISLVVGGIGVMNIMLVSVTERTQEIGVRMAVGARQSDILQQFLIEAILVCLIGGVLGVLLSLGLGQLINKFAGGNFAVAYSTTSIVAAFVCSTLIGVVFGFLPAKNAAKLDPVAALSRE
Complex: 128_A_2(2PMK) / Model_58(2PMK/A) = [4.9]	Download	561.98	5.69	MTKQALLEVSNLVREFPAGESTIQILKGIDLTIYEGELVAIVGQSGSGKSTLMNILGCLDRPTSGSYKVNGQETGKLEPDQLAQLRREYFGFIFQRYHLLGDLSAEGNVEVPAVYAGVTPADRKQRATALLTELGLGTKTQNRPSQLSGGQQQRVSIARALMNGGDVILADEPTGALDSHSGVEVMRILRELNAAGHTIILVTHDMQVAKNATRIIEISDGEIISDRPNVPDQSLEEVKSDPDAAPALQNKQKKGKSISAWRSTLDRLSEAFQMALLSMNAHRMRTFLTMLGIIIGIASVVTVVALGNGSQQQILSNISSLGTNTITVFQGRGFGDNSKTANFKTLVPADADALMTQPYVSAVSPMVSTSKTMRSQQNEANATINGVSNDYFDVKGLVFKDGQTFDQRSVRDRSQDVVIDTNTQKQFFSDGTNPIGQVVLLGSVPARIIGIVEPQTSGMGSDDTLNVYMPYTTVMSRMLGQAHVRNIVVRINDKYSTSAAENAIVNLLTQRHGAQDIFTMNSDSIRQTIEKTTSTMTLLVSAIAVISLVVGGIGVMNIMLVSVTERTQEIGVRMAVGARQSDILQQFLIEAILVCLIGGVLGVLLSLGLGQLINKFAGGNFAVAYSTTSIVAAFVCSTLIGVVFGFLPAKNAAKLDPVAALSRE
Consensus [pKd Mean = 5.25]	-	740 (s=297)	3 (s=3)	MTKQALLEVSNLVREFPAGESTIQILKGIDLTIYEGELVAIVGQSGSGKSTLMNILGCLDRPTSGSYKVNGQETGKLEPDQLAQLRREYFGFIFQRYHLLGDLSAEGNVEVPAVYAGVTPADRKQRATALLTELGLGTKTQNRPSQLSGGQQQRVSIARALMNGGDVILADEPTGALDSHSGVEVMRILRELNAAGHTIILVTHDMQVAKNATRIIEISDGEIISDRPNVPDQSLEEVKSDPDAAPALQNKQKKGKSISAWRSTLDRLSEAFQMALLSMNAHRMRTFLTMLGIIIGIASVVTVVALGNGSQQQILSNISSLGTNTITVFQGRGFGDNSKTANFKTLVPADADALMTQPYVSAVSPMVSTSKTMRSQQNEANATINGVSNDYFDVKGLVFKDGQTFDQRSVRDRSQDVVIDTNTQKQFFSDGTNPIGQVVLLGSVPARIIGIVEPQTSGMGSDDTLNVYMPYTTVMSRMLGQAHVRNIVVRINDKYSTSAAENAIVNLLTQRHGAQDIFTMNSDSIRQTIEKTTSTMTLLVSAIAVISLVVGGIGVMNIMLVSVTERTQEIGVRMAVGARQSDILQQFLIEAILVCLIGGVLGVLLSLGLGQLINKFAGGNFAVAYSTTSIVAAFVCSTLIGVVFGFLPAKNAAKLDPVAALSRE

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
PHE	16	CB	8	4	3[N], 5[C],
PHE	16	CD1	14	4	2[O], 4[N], 8[C],
PHE	16	CG	12	4	6[C], 5[N], 1[O],
PHE	16	CE1	18	4	10[C], 5[N], 3[O],
PHE	16	CD2	12	4	5[N], 1[O], 6[C],
PHE	16	CZ	16	4	5[N], 9[C], 2[O],
PHE	16	CE2	12	4	5[N], 6[C], 1[O],
PHE	16	CA	2	4	1[C], 1[N],
PRO	17	CG	1	4	1[C],
PRO	17	CD	2	4	1[C], 1[N],
GLU	20	OE1	2	4	1[C], 1[N],
ILE	23	CB	4	4	2[O], 2[C],
ILE	23	CG1	7	4	2[O], 1[N], 4[C],
ILE	23	CA	1	4	1[O],
ILE	23	CD1	13	4	2[N], 4[O], 7[C],
ILE	23	CG2	10	4	1[P], 5[C], 4[O],
ILE	25	CB	14	4	5[O], 9[C],
ILE	25	CA	8	4	4[O], 4[C],
ILE	25	O	2	4	2[C],
ILE	25	CD1	42	4	7[N], 23[C], 12[O],
ILE	25	CG1	35	4	8[N], 17[C], 10[O],
ILE	25	CG2	31	4	13[O], 2[N], 13[C], 3[P],
ILE	41	CG2	1	4	1[O],
GLY	43	C	4	4	4[O],
GLY	43	O	5	4	5[O],
GLN	44	C	13	4	9[O], 4[P],
GLN	44	N	1	4	1[O],
GLN	44	CA	1	4	1[O],
GLN	44	O	19	4	14[O], 5[P],
SER	45	OG	16	4	1[N], 4[P], 11[O],
SER	45	C	27	4	2[N], 6[P], 19[O],
SER	45	CA	21	4	5[P], 16[O],
SER	45	O	19	4	15[O], 1[N], 3[P],
SER	45	N	12	4	3[P], 9[O],
SER	45	CB	14	4	11[O], 3[P],
GLY	46	N	55	4	34[O], 2[N], 10[C], 9[P],
GLY	46	O	59	4	8[P], 1[N], 20[C], 30[O],
GLY	46	C	61	4	2[N], 16[C], 34[O], 9[P],
GLY	46	CA	74	4	2[N], 44[O], 19[C], 9[P],
SER	47	CA	25	4	4[C], 15[O], 6[P],
SER	47	C	34	4	8[P], 6[C], 20[O],
SER	47	O	15	4	2[P], 10[O], 3[C],
SER	47	CB	13	4	9[O], 4[P],
SER	47	N	49	4	30[O], 10[C], 9[P],
SER	47	OG	17	4	3[P], 14[O],
GLY	48	CA	44	4	8[C], 28[O], 8[P],
GLY	48	N	47	4	10[C], 8[P], 29[O],
GLY	48	C	38	4	3[C], 8[P], 27[O],
GLY	48	O	31	4	3[C], 20[O], 8[P],
LYS	49	CA	26	4	18[O], 8[P],
LYS	49	O	15	4	3[P], 12[O],
LYS	49	CD	17	4	13[O], 4[P],
LYS	49	CG	21	4	4[P], 17[O],
LYS	49	NZ	24	4	19[O], 5[P],
LYS	49	CB	25	4	20[O], 5[P],
LYS	49	CE	23	4	18[O], 5[P],
LYS	49	N	38	4	3[C], 27[O], 8[P],
LYS	49	C	28	4	20[O], 8[P],
SER	50	N	36	4	8[P], 28[O],
SER	50	O	8	4	1[P], 7[O],
SER	50	CB	36	4	8[P], 28[O],
SER	50	OG	38	4	1[N], 3[C], 9[P], 25[O],
SER	50	C	25	4	17[O], 8[P],
SER	50	CA	28	4	20[O], 8[P],
THR	51	CA	19	4	13[O], 2[C], 4[P],
THR	51	C	3	4	3[O],
THR	51	CG2	12	4	3[C], 2[P], 7[O],
THR	51	N	31	4	3[C], 8[P], 20[O],
THR	51	CB	34	4	11[C], 4[P], 19[O],
THR	51	OG1	63	4	28[C], 8[N], 22[O], 5[P],
THR	51	O	2	4	2[O],
LEU	52	N	3	4	3[O],
ASN	54	ND2	5	4	2[N], 3[O],
GLN	95	CG	1	4	1[O],
GLN	95	CD	3	4	1[P], 2[O],
GLN	95	OE1	6	4	5[O], 1[P],
GLN	95	NE2	6	4	4[O], 2[P],
ASP	171	CG	1	4	1[O],
ASP	171	OD1	1	4	1[O],
ASP	171	OD2	1	4	1[O],
GLU	172	OE2	9	4	1[P], 8[O],
GLU	172	OE1	9	4	7[O], 2[P],
GLU	172	CG	1	4	1[O],
GLU	172	CD	8	4	6[O], 2[P],
GLU	172	CB	1	4	1[O],
VAL	202	CG2	1	4	1[O],
VAL	202	CG1	8	4	2[P], 6[O],
HIS	204	NE2	8	4	2[P], 6[O],
HIS	204	CD2	4	4	1[P], 3[O],
HIS	204	CE1	7	4	1[P], 6[O],
HIS	204	ND1	2	4	1[O], 1[P],
HIS	204	CG	1	4	1[O],
ILE	218	CG2	1	4	1[O],
Total = 93


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