Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: GTP_A_3(4TMX) / Model_149(4TMX/A) = [8.8]	Download	1218.55	0.43	MGNKRIYELAKELKKSSKDVVEKAQQLGIDVKNHMGAITSNDEKKLQQAFKNPSTKQQAAQQASRKPANQQPNDQRKKETTNNQQKNKNNRSYQDRGQGSGQVNQGKKPTTNQNNTGNTSSQNRQGTSQGGNQNRTNNNNKPNNNNRGKFNNNNRNRYNKKGKKGKQQQSTKPAVPPRKFRELPDVLEYTEGMNVADIAKKIHREPAEIIKKLFMLGVMVNQNQALDKDTIELLATDYGMEPQEKVQVDIADIDKFFEAEEVDPDKLVSRPPVVTIMGHVDHGKTTLLDTLRHSRVTSGEAGGITQHIGAYQIDIDGKPITFLDTPGHAAFTSMRARGASITDITILVVAADDGVMPQTVEAINHAKAAGVPIIVAVNKIDKPGANPQHVMQELSEYELIPEAWGGETIFVEISAKFGQNIEELLEMILLVAEVEDLKADPTQRAIGTVIEARLDKGKGPVSTLLVQEGTLHVGDPIVVGNTYGRVRVMTNDLGRRDKEAGPATPVEITGLNDVPQAGDRFVVFEDEKTARAAGEERAKRALLENRAATSRVTLDNLFESLKEGELKEVNVIIKADVQGSAEALAASLKKIDVEGVRVKIVHSAVGAINESDVTLAAASNAIIIGFNVRPTPQAKVQADTEEVDIRLHRIIYKAIEEIETAMKGMLDPEFEEKITGQMIVRETFKVSKVGTIAGAYVTEGYIRRDSGVRVIRDGIVIYEGQLASLKRFKDDVKEVKMGYECGAMIEKFNDIKVDDVIEGFIMEEVKND
Complex: GDP_A_2(4B47) / Model_7(4B47/A) = [7.3]	Download	799.48	1.13	MGNKRIYELAKELKKSSKDVVEKAQQLGIDVKNHMGAITSNDEKKLQQAFKNPSTKQQAAQQASRKPANQQPNDQRKKETTNNQQKNKNNRSYQDRGQGSGQVNQGKKPTTNQNNTGNTSSQNRQGTSQGGNQNRTNNNNKPNNNNRGKFNNNNRNRYNKKGKKGKQQQSTKPAVPPRKFRELPDVLEYTEGMNVADIAKKIHREPAEIIKKLFMLGVMVNQNQALDKDTIELLATDYGMEPQEKVQVDIADIDKFFEAEEVDPDKLVSRPPVVTIMGHVDHGKTTLLDTLRHSRVTSGEAGGITQHIGAYQIDIDGKPITFLDTPGHAAFTSMRARGASITDITILVVAADDGVMPQTVEAINHAKAAGVPIIVAVNKIDKPGANPQHVMQELSEYELIPEAWGGETIFVEISAKFGQNIEELLEMILLVAEVEDLKADPTQRAIGTVIEARLDKGKGPVSTLLVQEGTLHVGDPIVVGNTYGRVRVMTNDLGRRDKEAGPATPVEITGLNDVPQAGDRFVVFEDEKTARAAGEERAKRALLENRAATSRVTLDNLFESLKEGELKEVNVIIKADVQGSAEALAASLKKIDVEGVRVKIVHSAVGAINESDVTLAAASNAIIIGFNVRPTPQAKVQADTEEVDIRLHRIIYKAIEEIETAMKGMLDPEFEEKITGQMIVRETFKVSKVGTIAGAYVTEGYIRRDSGVRVIRDGIVIYEGQLASLKRFKDDVKEVKMGYECGAMIEKFNDIKVDDVIEGFIMEEVKND
Consensus [pKd Mean = 8.05]	-	1009 (s=209)	0 (s=0)	MGNKRIYELAKELKKSSKDVVEKAQQLGIDVKNHMGAITSNDEKKLQQAFKNPSTKQQAAQQASRKPANQQPNDQRKKETTNNQQKNKNNRSYQDRGQGSGQVNQGKKPTTNQNNTGNTSSQNRQGTSQGGNQNRTNNNNKPNNNNRGKFNNNNRNRYNKKGKKGKQQQSTKPAVPPRKFRELPDVLEYTEGMNVADIAKKIHREPAEIIKKLFMLGVMVNQNQALDKDTIELLATDYGMEPQEKVQVDIADIDKFFEAEEVDPDKLVSRPPVVTIMGHVDHGKTTLLDTLRHSRVTSGEAGGITQHIGAYQIDIDGKPITFLDTPGHAAFTSMRARGASITDITILVVAADDGVMPQTVEAINHAKAAGVPIIVAVNKIDKPGANPQHVMQELSEYELIPEAWGGETIFVEISAKFGQNIEELLEMILLVAEVEDLKADPTQRAIGTVIEARLDKGKGPVSTLLVQEGTLHVGDPIVVGNTYGRVRVMTNDLGRRDKEAGPATPVEITGLNDVPQAGDRFVVFEDEKTARAAGEERAKRALLENRAATSRVTLDNLFESLKEGELKEVNVIIKADVQGSAEALAASLKKIDVEGVRVKIVHSAVGAINESDVTLAAASNAIIIGFNVRPTPQAKVQADTEEVDIRLHRIIYKAIEEIETAMKGMLDPEFEEKITGQMIVRETFKVSKVGTIAGAYVTEGYIRRDSGVRVIRDGIVIYEGQLASLKRFKDDVKEVKMGYECGAMIEKFNDIKVDDVIEGFIMEEVKND

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	276	CG2	5	2	1[P], 4[O],
ILE	276	CG1	2	2	2[O],
ILE	276	CD1	2	2	2[O],
HIS	279	CG	3	2	3[O],
HIS	279	ND1	4	2	1[P], 3[O],
HIS	279	CD2	1	2	1[O],
HIS	279	CE1	1	2	1[O],
VAL	280	CG2	22	2	15[O], 2[C], 5[P],
VAL	280	CG1	12	2	3[P], 9[O],
ASP	281	CG	36	2	5[P], 1[N], 21[O], 9[C],
ASP	281	OD2	27	2	5[P], 5[C], 17[O],
ASP	281	OD1	39	2	5[P], 1[N], 22[O], 11[C],
HIS	282	NE2	3	2	3[O],
HIS	282	CE1	3	2	3[O],
HIS	282	CG	12	2	3[P], 8[O], 1[C],
HIS	282	CD2	10	2	1[C], 7[O], 2[P],
HIS	282	ND1	6	2	5[O], 1[P],
LYS	284	CE	21	2	16[O], 5[P],
LYS	284	NZ	22	2	5[P], 16[O], 1[C],
LYS	284	CG	22	2	5[P], 17[O],
LYS	284	CD	19	2	14[O], 5[P],
THR	285	OG1	24	2	2[C], 17[O], 5[P],
THR	285	CG2	22	2	1[C], 16[O], 5[P],
THR	286	CG2	51	2	3[P], 10[N], 18[O], 20[C],
THR	286	OG1	54	2	4[P], 8[N], 22[O], 20[C],
LEU	287	CD1	9	2	2[N], 4[O], 3[C],
LEU	287	CD2	5	2	1[N], 1[O], 3[C],
LEU	287	CG	9	2	3[O], 3[C], 3[N],
LEU	288	CG	2	2	2[O],
LEU	288	CD1	2	2	2[O],
ASP	289	OD2	3	2	3[O],
ASP	289	OD1	6	2	5[O], 1[P],
ASP	289	CG	2	2	2[O],
THR	290	OG1	8	2	2[O], 4[C], 2[N],
THR	297	OG1	23	2	12[O], 6[C], 3[P], 2[N],
THR	297	CG2	23	2	3[P], 2[N], 12[O], 6[C],
GLU	300	CD	12	2	9[O], 3[P],
GLU	300	OE2	11	2	8[O], 3[P],
GLU	300	CG	8	2	2[P], 6[O],
GLU	300	OE1	15	2	3[P], 10[O], 2[C],
ILE	304	CG2	13	2	3[P], 1[C], 9[O],
ILE	304	CG1	6	2	1[P], 5[O],
ILE	304	CD1	5	2	4[O], 1[P],
THR	305	CG2	9	2	2[P], 7[O],
THR	305	OG1	13	2	10[O], 3[P],
GLN	306	CG	2	2	2[O],
ASP	324	OD2	10	2	3[P], 7[O],
ASP	324	CG	8	2	2[P], 6[O],
ASP	324	OD1	11	2	3[P], 8[O],
THR	325	OG1	4	2	1[P], 3[O],
PRO	326	CG	4	2	3[O], 1[P],
PRO	326	CD	4	2	1[P], 3[O],
HIS	328	CD2	5	2	1[P], 4[O],
HIS	328	CE1	4	2	3[O], 1[P],
HIS	328	NE2	4	2	1[P], 3[O],
HIS	328	ND1	2	2	2[O],
HIS	328	CG	3	2	1[P], 2[O],
PHE	331	CE2	1	2	1[O],
PHE	331	CD2	2	2	2[O],
ARG	335	CZ	1	2	1[O],
ARG	335	CD	1	2	1[O],
VAL	348	CG2	6	2	4[O], 2[P],
VAL	348	CG1	17	2	2[P], 2[N], 9[O], 4[C],
ASP	352	CG	4	2	1[C], 3[N],
ASP	352	OD1	6	2	2[C], 1[O], 3[N],
ASP	352	OD2	9	2	1[O], 3[C], 5[N],
ASN	378	ND2	46	2	14[O], 18[C], 4[P], 10[N],
ASN	378	CG	28	2	10[N], 12[C], 6[O],
ASN	378	OD1	24	2	11[C], 3[O], 10[N],
LYS	379	CE	52	2	4[P], 10[N], 18[O], 20[C],
LYS	379	NZ	53	2	4[P], 10[N], 19[O], 20[C],
LYS	379	CG	37	2	19[C], 8[O], 10[N],
LYS	379	CD	42	2	10[N], 12[O], 20[C],
ILE	380	CG1	6	2	2[C], 2[O], 2[N],
ILE	380	CG2	2	2	2[O],
ILE	380	CD1	2	2	2[O],
ASP	381	CG	22	2	10[N], 2[O], 10[C],
ASP	381	OD2	24	2	10[N], 12[C], 2[O],
ASP	381	OD1	24	2	10[N], 2[O], 12[C],
LYS	382	CG	15	2	6[C], 1[O], 8[N],
LYS	382	NZ	19	2	4[O], 10[C], 5[N],
LYS	382	CE	19	2	6[N], 9[C], 4[O],
LYS	382	CD	17	2	8[N], 7[C], 2[O],
PRO	383	CD	3	2	3[N],
ILE	413	CD1	8	2	2[O], 4[C], 2[N],
ILE	413	CG2	1	2	1[O],
ILE	413	CG1	9	2	2[O], 4[C], 3[N],
SER	414	OG	22	2	10[N], 2[O], 10[C],
LYS	416	CE	23	2	11[C], 4[O], 8[N],
LYS	416	CG	28	2	10[N], 14[C], 4[O],
LYS	416	NZ	24	2	8[N], 5[O], 11[C],
LYS	416	CD	28	2	14[C], 4[O], 10[N],
ILE	421	CG1	1	2	1[O],
ILE	421	CD1	2	2	2[O],
Total = 94


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