Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: MTT_A_3(3WDJ) / Model_1(3WDJ/A) = [5.1]	Download	1701.44	12.15	MYNYPMRIHYHRKNGEYDTCSFVKSQDQRIDLLTYKEDYFGALFSFEHPSSHVIESLNFVVHTGQTSKEYSIRFNHYPLLTEVWILEGDDRIYYSENPAIASPFYKNQNPFAFDKAINSASFDHHWGYQGELGCRVEDNQAHFSLWSPTATEVQVVVYESAANDAPVWKTFEMKRGNSYSYNHKDNTIGVWSLDVEEDLVGKTYQYQVQFPHHQTLTRDPYTIATSPDGKRSAILSHVEKQVENFEVKHGSEATWRLENPCKAVICEMHIRDLTKSPTSGVDEHLRGTFLGAAQAGTVNQYGQSTAFDYIKKLGYNYVQLQPIADRHKEYDEDGNVTYNWGYDPQNYNAPETSFSTNPDDPAQVIRDLKVMVQAYHDAGIGVIMDVVYNHTFSVVDAPFQTTVPDYYYRMNPDGTFQNGTGVGNETASEHEMFRKYMIDSLLYWVQEYNIDGFRFDLMGIHDVKTMQMIRQSLDEIDSNIILYGEGWDMGTGLAPYDKAKKDNAYQMPNIGFFNDNQRDAVKGGEVYGAIKSGFVSGAATEPILAKAILGSRELGSYTHPNQVLNYVEAHDNYNLHDLLATLHPDQSSEQIMRKVETATAMNLLMQGMAFMEIGQEFGRTKLVATGENGELTHDDRERAMNSYNAPDSVNQVNWNLINERQDSIEFIRQVIRLKTKTGAFSYSSYDEIYHHVFVHSAIEHSGCLIYEVHGKEHLLVVVNAKSEPYQFENAGNLAMLVTNSRSKEDNVLNDISLAVLSVL
Complex: MLR_A_2(3WDI) / Model_2(3WDI/A) = [4.7]	Download	1173.14	15.00	MYNYPMRIHYHRKNGEYDTCSFVKSQDQRIDLLTYKEDYFGALFSFEHPSSHVIESLNFVVHTGQTSKEYSIRFNHYPLLTEVWILEGDDRIYYSENPAIASPFYKNQNPFAFDKAINSASFDHHWGYQGELGCRVEDNQAHFSLWSPTATEVQVVVYESAANDAPVWKTFEMKRGNSYSYNHKDNTIGVWSLDVEEDLVGKTYQYQVQFPHHQTLTRDPYTIATSPDGKRSAILSHVEKQVENFEVKHGSEATWRLENPCKAVICEMHIRDLTKSPTSGVDEHLRGTFLGAAQAGTVNQYGQSTAFDYIKKLGYNYVQLQPIADRHKEYDEDGNVTYNWGYDPQNYNAPETSFSTNPDDPAQVIRDLKVMVQAYHDAGIGVIMDVVYNHTFSVVDAPFQTTVPDYYYRMNPDGTFQNGTGVGNETASEHEMFRKYMIDSLLYWVQEYNIDGFRFDLMGIHDVKTMQMIRQSLDEIDSNIILYGEGWDMGTGLAPYDKAKKDNAYQMPNIGFFNDNQRDAVKGGEVYGAIKSGFVSGAATEPILAKAILGSRELGSYTHPNQVLNYVEAHDNYNLHDLLATLHPDQSSEQIMRKVETATAMNLLMQGMAFMEIGQEFGRTKLVATGENGELTHDDRERAMNSYNAPDSVNQVNWNLINERQDSIEFIRQVIRLKTKTGAFSYSSYDEIYHHVFVHSAIEHSGCLIYEVHGKEHLLVVVNAKSEPYQFENAGNLAMLVTNSRSKEDNVLNDISLAVLSVL
Complex: MLR_A_3(3WDI) / Model_2(3WDI/A) = [3.9]	Download	1611.79	22.36	MYNYPMRIHYHRKNGEYDTCSFVKSQDQRIDLLTYKEDYFGALFSFEHPSSHVIESLNFVVHTGQTSKEYSIRFNHYPLLTEVWILEGDDRIYYSENPAIASPFYKNQNPFAFDKAINSASFDHHWGYQGELGCRVEDNQAHFSLWSPTATEVQVVVYESAANDAPVWKTFEMKRGNSYSYNHKDNTIGVWSLDVEEDLVGKTYQYQVQFPHHQTLTRDPYTIATSPDGKRSAILSHVEKQVENFEVKHGSEATWRLENPCKAVICEMHIRDLTKSPTSGVDEHLRGTFLGAAQAGTVNQYGQSTAFDYIKKLGYNYVQLQPIADRHKEYDEDGNVTYNWGYDPQNYNAPETSFSTNPDDPAQVIRDLKVMVQAYHDAGIGVIMDVVYNHTFSVVDAPFQTTVPDYYYRMNPDGTFQNGTGVGNETASEHEMFRKYMIDSLLYWVQEYNIDGFRFDLMGIHDVKTMQMIRQSLDEIDSNIILYGEGWDMGTGLAPYDKAKKDNAYQMPNIGFFNDNQRDAVKGGEVYGAIKSGFVSGAATEPILAKAILGSRELGSYTHPNQVLNYVEAHDNYNLHDLLATLHPDQSSEQIMRKVETATAMNLLMQGMAFMEIGQEFGRTKLVATGENGELTHDDRERAMNSYNAPDSVNQVNWNLINERQDSIEFIRQVIRLKTKTGAFSYSSYDEIYHHVFVHSAIEHSGCLIYEVHGKEHLLVVVNAKSEPYQFENAGNLAMLVTNSRSKEDNVLNDISLAVLSVL
Complex: MTT_A_2(3WDJ) / Model_1(3WDJ/A) = [3.6]	Download	2092.66	24.00	MYNYPMRIHYHRKNGEYDTCSFVKSQDQRIDLLTYKEDYFGALFSFEHPSSHVIESLNFVVHTGQTSKEYSIRFNHYPLLTEVWILEGDDRIYYSENPAIASPFYKNQNPFAFDKAINSASFDHHWGYQGELGCRVEDNQAHFSLWSPTATEVQVVVYESAANDAPVWKTFEMKRGNSYSYNHKDNTIGVWSLDVEEDLVGKTYQYQVQFPHHQTLTRDPYTIATSPDGKRSAILSHVEKQVENFEVKHGSEATWRLENPCKAVICEMHIRDLTKSPTSGVDEHLRGTFLGAAQAGTVNQYGQSTAFDYIKKLGYNYVQLQPIADRHKEYDEDGNVTYNWGYDPQNYNAPETSFSTNPDDPAQVIRDLKVMVQAYHDAGIGVIMDVVYNHTFSVVDAPFQTTVPDYYYRMNPDGTFQNGTGVGNETASEHEMFRKYMIDSLLYWVQEYNIDGFRFDLMGIHDVKTMQMIRQSLDEIDSNIILYGEGWDMGTGLAPYDKAKKDNAYQMPNIGFFNDNQRDAVKGGEVYGAIKSGFVSGAATEPILAKAILGSRELGSYTHPNQVLNYVEAHDNYNLHDLLATLHPDQSSEQIMRKVETATAMNLLMQGMAFMEIGQEFGRTKLVATGENGELTHDDRERAMNSYNAPDSVNQVNWNLINERQDSIEFIRQVIRLKTKTGAFSYSSYDEIYHHVFVHSAIEHSGCLIYEVHGKEHLLVVVNAKSEPYQFENAGNLAMLVTNSRSKEDNVLNDISLAVLSVL
Consensus [pKd Mean = 4.33]	-	1644 (s=326)	18 (s=4)	MYNYPMRIHYHRKNGEYDTCSFVKSQDQRIDLLTYKEDYFGALFSFEHPSSHVIESLNFVVHTGQTSKEYSIRFNHYPLLTEVWILEGDDRIYYSENPAIASPFYKNQNPFAFDKAINSASFDHHWGYQGELGCRVEDNQAHFSLWSPTATEVQVVVYESAANDAPVWKTFEMKRGNSYSYNHKDNTIGVWSLDVEEDLVGKTYQYQVQFPHHQTLTRDPYTIATSPDGKRSAILSHVEKQVENFEVKHGSEATWRLENPCKAVICEMHIRDLTKSPTSGVDEHLRGTFLGAAQAGTVNQYGQSTAFDYIKKLGYNYVQLQPIADRHKEYDEDGNVTYNWGYDPQNYNAPETSFSTNPDDPAQVIRDLKVMVQAYHDAGIGVIMDVVYNHTFSVVDAPFQTTVPDYYYRMNPDGTFQNGTGVGNETASEHEMFRKYMIDSLLYWVQEYNIDGFRFDLMGIHDVKTMQMIRQSLDEIDSNIILYGEGWDMGTGLAPYDKAKKDNAYQMPNIGFFNDNQRDAVKGGEVYGAIKSGFVSGAATEPILAKAILGSRELGSYTHPNQVLNYVEAHDNYNLHDLLATLHPDQSSEQIMRKVETATAMNLLMQGMAFMEIGQEFGRTKLVATGENGELTHDDRERAMNSYNAPDSVNQVNWNLINERQDSIEFIRQVIRLKTKTGAFSYSSYDEIYHHVFVHSAIEHSGCLIYEVHGKEHLLVVVNAKSEPYQFENAGNLAMLVTNSRSKEDNVLNDISLAVLSVL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	267	CD	2	4	2[O],
GLU	267	OE1	2	4	2[O],
GLU	267	OE2	6	4	2[C], 4[O],
GLN	319	NE2	2	4	2[O],
GLN	321	OE1	7	4	3[O], 4[C],
GLN	321	NE2	2	4	2[O],
GLN	321	CD	4	4	1[C], 3[O],
PRO	322	CG	7	4	5[O], 2[C],
PRO	322	CD	6	4	4[O], 2[C],
ARG	326	CD	2	4	2[O],
HIS	327	ND1	2	4	2[O],
LYS	328	CE	35	4	14[O], 21[C],
LYS	328	CG	15	4	6[O], 9[C],
LYS	328	CD	22	4	13[C], 9[O],
LYS	328	NZ	38	4	23[C], 15[O],
ASN	339	OD1	28	4	10[O], 18[C],
ASN	339	ND2	29	4	19[C], 10[O],
ASN	339	CG	25	4	15[C], 10[O],
TRP	340	CG	29	4	17[C], 12[O],
TRP	340	CZ3	57	4	27[O], 30[C],
TRP	340	CE3	51	4	23[O], 28[C],
TRP	340	CE2	24	4	12[C], 12[O],
TRP	340	NE1	10	4	4[C], 6[O],
TRP	340	CD1	10	4	4[C], 6[O],
TRP	340	CD2	32	4	14[O], 18[C],
TRP	340	CZ2	24	4	12[C], 12[O],
TYR	342	CG	48	4	24[C], 24[O],
TYR	342	CE1	38	4	20[C], 18[O],
TYR	342	CD1	43	4	19[O], 24[C],
TYR	342	CE2	42	4	24[C], 18[O],
TYR	342	CZ	38	4	20[C], 18[O],
TYR	342	CD2	46	4	22[O], 24[C],
ASP	343	OD1	54	4	23[O], 31[C],
ASP	343	CG	41	4	16[O], 25[C],
ASP	343	OD2	39	4	26[C], 13[O],
PRO	344	CG	7	4	4[O], 3[C],
PRO	344	CD	12	4	6[O], 6[C],
ASP	385	OD2	14	4	7[O], 7[C],
ASP	385	OD1	13	4	6[C], 7[O],
ASP	385	CG	10	4	5[C], 5[O],
VAL	387	CG1	10	4	6[C], 4[O],
VAL	387	CG2	17	4	11[C], 6[O],
ASN	389	CG	16	4	10[C], 6[O],
ASN	389	ND2	20	4	9[O], 11[C],
ASN	389	OD1	16	4	10[C], 6[O],
HIS	390	CD2	27	4	12[O], 15[C],
HIS	390	NE2	40	4	25[C], 15[O],
HIS	390	CG	16	4	6[O], 10[C],
HIS	390	ND1	26	4	14[C], 12[O],
HIS	390	CE1	40	4	19[O], 21[C],
THR	391	OG1	1	4	1[O],
PHE	392	CG	19	4	9[C], 10[O],
PHE	392	CZ	21	4	10[C], 11[O],
PHE	392	CD2	11	4	6[C], 5[O],
PHE	392	CD1	23	4	11[O], 12[C],
PHE	392	CE1	25	4	11[O], 14[C],
PHE	392	CE2	14	4	8[C], 6[O],
SER	393	OG	7	4	4[C], 3[O],
VAL	394	CG1	1	4	1[O],
VAL	394	CG2	4	4	2[C], 2[O],
VAL	395	CG2	2	4	2[O],
ASP	396	OD2	1	4	1[O],
ASN	418	ND2	11	4	7[O], 4[C],
ASN	418	CG	7	4	3[C], 4[O],
ASN	418	OD1	13	4	5[C], 8[O],
THR	420	CG2	10	4	5[C], 5[O],
THR	420	OG1	14	4	6[C], 8[O],
VAL	422	CG1	91	4	41[O], 50[C],
VAL	422	CG2	66	4	29[O], 37[C],
ASN	424	OD1	11	4	5[C], 6[O],
ASN	424	CG	6	4	4[C], 2[O],
ASN	424	ND2	1	4	1[O],
ARG	454	CD	6	4	4[C], 2[O],
ARG	454	CG	2	4	2[O],
ARG	454	CZ	19	4	9[O], 10[C],
ARG	454	NE	14	4	6[C], 8[O],
ASP	456	CG	34	4	17[O], 17[C],
ASP	456	OD2	38	4	17[O], 21[C],
ASP	456	OD1	42	4	20[O], 22[C],
LEU	457	CD1	51	4	30[C], 21[O],
LEU	457	CD2	59	4	26[O], 33[C],
LEU	457	CG	44	4	24[C], 20[O],
GLU	485	CG	37	4	18[O], 19[C],
GLU	485	OE2	42	4	18[O], 24[C],
GLU	485	CD	53	4	30[C], 23[O],
GLU	485	OE1	65	4	30[O], 35[C],
TRP	487	CZ3	39	4	20[C], 19[O],
TRP	487	CG	54	4	22[O], 32[C],
TRP	487	NE1	62	4	33[C], 29[O],
TRP	487	CD1	67	4	36[C], 31[O],
TRP	487	CZ2	54	4	26[O], 28[C],
TRP	487	CE2	57	4	29[C], 28[O],
TRP	487	CE3	45	4	25[C], 20[O],
TRP	487	CD2	54	4	30[C], 24[O],
ASP	488	OD2	1	4	1[O],
ASP	488	CG	2	4	2[O],
ASP	488	OD1	2	4	2[O],
MET	489	SD	43	4	17[O], 26[C],
MET	489	CG	23	4	11[O], 12[C],
MET	489	CE	45	4	21[O], 24[C],
LYS	501	CE	2	4	2[O],
LYS	501	NZ	6	4	3[C], 3[O],
LYS	501	CD	7	4	4[C], 3[O],
PHE	513	CD2	2	4	2[O],
PHE	513	CZ	2	4	2[O],
PHE	513	CE2	2	4	2[O],
ASP	515	OD2	47	4	21[O], 26[C],
ASP	515	CG	34	4	18[C], 16[O],
ASP	515	OD1	24	4	14[C], 10[O],
ARG	518	CD	13	4	7[O], 6[C],
ARG	518	CZ	40	4	21[C], 19[O],
ARG	518	NE	26	4	12[O], 14[C],
ARG	518	CG	5	4	5[O],
ASP	519	CG	22	4	10[O], 12[C],
ASP	519	OD2	30	4	17[C], 13[O],
ASP	519	OD1	22	4	10[C], 12[O],
LYS	522	NZ	1	4	1[O],
VAL	526	CG1	26	4	12[C], 14[O],
VAL	526	CG2	49	4	22[O], 27[C],
TYR	527	CE2	66	4	35[C], 31[O],
TYR	527	CE1	69	4	31[O], 38[C],
TYR	527	CZ	70	4	31[O], 39[C],
TYR	527	CD2	60	4	33[C], 27[O],
TYR	527	CD1	59	4	27[O], 32[C],
TYR	527	CG	54	4	23[O], 31[C],
LYS	531	CE	1	4	1[O],
LYS	531	CD	1	4	1[O],
LYS	531	NZ	4	4	3[O], 1[C],
TYR	566	CZ	11	4	6[O], 5[C],
TYR	566	CE1	4	4	4[O],
TYR	566	CE2	5	4	1[C], 4[O],
HIS	570	CD2	32	4	16[O], 16[C],
HIS	570	CG	23	4	11[O], 12[C],
HIS	570	NE2	46	4	21[O], 25[C],
HIS	570	CE1	30	4	15[O], 15[C],
HIS	570	ND1	22	4	10[C], 12[O],
ASP	571	OD1	74	4	40[C], 34[O],
ASP	571	CG	68	4	32[O], 36[C],
ASP	571	OD2	69	4	37[C], 32[O],
ASN	572	CG	31	4	16[C], 15[O],
ASN	572	OD1	42	4	20[O], 22[C],
ASN	572	ND2	40	4	19[O], 21[C],
MET	640	CG	5	4	3[O], 2[C],
MET	640	SD	5	4	3[O], 2[C],
MET	640	CE	8	4	4[C], 4[O],
ASN	641	OD1	64	4	31[O], 33[C],
ASN	641	CG	51	4	27[C], 24[O],
ASN	641	ND2	62	4	28[O], 34[C],
SER	642	OG	1	4	1[O],
TYR	643	CD2	49	4	23[O], 26[C],
TYR	643	CG	51	4	22[O], 29[C],
TYR	643	CZ	48	4	25[C], 23[O],
TYR	643	CD1	51	4	23[O], 28[C],
TYR	643	CE2	47	4	22[O], 25[C],
TYR	643	CE1	49	4	22[O], 27[C],
ASN	644	CG	12	4	6[O], 6[C],
ASN	644	OD1	5	4	3[O], 2[C],
ASN	644	ND2	17	4	10[O], 7[C],
Total = 158


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