Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C4_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: 7MN_B_4(3PR2) / Model_82(3PR2/B) = [11.0]	Download	591.64	13.82	MAYQEPNKDGFYGKFGGRFVPETLMTAVLELEKAYRESQADPSFQEELNQLLRQYVGRETPLYYAKNLTQHIGGAKIYLKREDLNHTGAHKINNALGQVWLAKRMGKKKIIAETGAGQHGVATATAAALFNMECIIYMGEEDVKRQALNVFRMELLGAKVEAVTDGSRVLKDAVNAALRSWVANIDDTHYILGSTLGPHPFPEIVRDFQSVIGREAKQQYRDLTGQNLPDALVACVGGGSNAIGLFHPFVEDESVAMYGAEAAGLGVDTEHHAATLTKGRPGVLHGSLMDVLQDAHGQILEAFSISAGLDYPGIGPEHSHYHDIKRASYVPVTDEEALEGFQLLSRVEGIIPALESSHAIAFAVKLAKELGPEKSMIVCLSGRGDKDVVQVKDRLEADAAKKGEAHA
Complex: 1D0_B_5(4HPJ) / Model_104(4HPJ/B) = [10.7]	Download	556.98	16.27	MAYQEPNKDGFYGKFGGRFVPETLMTAVLELEKAYRESQADPSFQEELNQLLRQYVGRETPLYYAKNLTQHIGGAKIYLKREDLNHTGAHKINNALGQVWLAKRMGKKKIIAETGAGQHGVATATAAALFNMECIIYMGEEDVKRQALNVFRMELLGAKVEAVTDGSRVLKDAVNAALRSWVANIDDTHYILGSTLGPHPFPEIVRDFQSVIGREAKQQYRDLTGQNLPDALVACVGGGSNAIGLFHPFVEDESVAMYGAEAAGLGVDTEHHAATLTKGRPGVLHGSLMDVLQDAHGQILEAFSISAGLDYPGIGPEHSHYHDIKRASYVPVTDEEALEGFQLLSRVEGIIPALESSHAIAFAVKLAKELGPEKSMIVCLSGRGDKDVVQVKDRLEADAAKKGEAHA
Complex: AQ3_B_8(4KKX) / Model_101(4KKX/B) = [10.2]	Download	557.60	17.97	MAYQEPNKDGFYGKFGGRFVPETLMTAVLELEKAYRESQADPSFQEELNQLLRQYVGRETPLYYAKNLTQHIGGAKIYLKREDLNHTGAHKINNALGQVWLAKRMGKKKIIAETGAGQHGVATATAAALFNMECIIYMGEEDVKRQALNVFRMELLGAKVEAVTDGSRVLKDAVNAALRSWVANIDDTHYILGSTLGPHPFPEIVRDFQSVIGREAKQQYRDLTGQNLPDALVACVGGGSNAIGLFHPFVEDESVAMYGAEAAGLGVDTEHHAATLTKGRPGVLHGSLMDVLQDAHGQILEAFSISAGLDYPGIGPEHSHYHDIKRASYVPVTDEEALEGFQLLSRVEGIIPALESSHAIAFAVKLAKELGPEKSMIVCLSGRGDKDVVQVKDRLEADAAKKGEAHA
Complex: 0JO_B_8(4HPX) / Model_103(4HPX/B) = [9.2]	Download	443.96	7.60	MAYQEPNKDGFYGKFGGRFVPETLMTAVLELEKAYRESQADPSFQEELNQLLRQYVGRETPLYYAKNLTQHIGGAKIYLKREDLNHTGAHKINNALGQVWLAKRMGKKKIIAETGAGQHGVATATAAALFNMECIIYMGEEDVKRQALNVFRMELLGAKVEAVTDGSRVLKDAVNAALRSWVANIDDTHYILGSTLGPHPFPEIVRDFQSVIGREAKQQYRDLTGQNLPDALVACVGGGSNAIGLFHPFVEDESVAMYGAEAAGLGVDTEHHAATLTKGRPGVLHGSLMDVLQDAHGQILEAFSISAGLDYPGIGPEHSHYHDIKRASYVPVTDEEALEGFQLLSRVEGIIPALESSHAIAFAVKLAKELGPEKSMIVCLSGRGDKDVVQVKDRLEADAAKKGEAHA
Complex: PLS_B_4(1KFE) / Model_81(1KFE/B) = [8.6]	Download	461.60	7.25	MAYQEPNKDGFYGKFGGRFVPETLMTAVLELEKAYRESQADPSFQEELNQLLRQYVGRETPLYYAKNLTQHIGGAKIYLKREDLNHTGAHKINNALGQVWLAKRMGKKKIIAETGAGQHGVATATAAALFNMECIIYMGEEDVKRQALNVFRMELLGAKVEAVTDGSRVLKDAVNAALRSWVANIDDTHYILGSTLGPHPFPEIVRDFQSVIGREAKQQYRDLTGQNLPDALVACVGGGSNAIGLFHPFVEDESVAMYGAEAAGLGVDTEHHAATLTKGRPGVLHGSLMDVLQDAHGQILEAFSISAGLDYPGIGPEHSHYHDIKRASYVPVTDEEALEGFQLLSRVEGIIPALESSHAIAFAVKLAKELGPEKSMIVCLSGRGDKDVVQVKDRLEADAAKKGEAHA
Consensus [pKd Mean = 9.94]	-	522 (s=58)	12 (s=4)	MAYQEPNKDGFYGKFGGRFVPETLMTAVLELEKAYRESQADPSFQEELNQLLRQYVGRETPLYYAKNLTQHIGGAKIYLKREDLNHTGAHKINNALGQVWLAKRMGKKKIIAETGAGQHGVATATAAALFNMECIIYMGEEDVKRQALNVFRMELLGAKVEAVTDGSRVLKDAVNAALRSWVANIDDTHYILGSTLGPHPFPEIVRDFQSVIGREAKQQYRDLTGQNLPDALVACVGGGSNAIGLFHPFVEDESVAMYGAEAAGLGVDTEHHAATLTKGRPGVLHGSLMDVLQDAHGQILEAFSISAGLDYPGIGPEHSHYHDIKRASYVPVTDEEALEGFQLLSRVEGIIPALESSHAIAFAVKLAKELGPEKSMIVCLSGRGDKDVVQVKDRLEADAAKKGEAHA

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	90	CG	127	8	65[C], 14[N], 8[P], 40[O],
HIS	90	CE1	162	8	18[N], 89[C], 47[O], 8[P],
HIS	90	ND1	139	8	71[C], 15[N], 8[P], 45[O],
HIS	90	CD2	129	8	66[C], 15[N], 8[P], 40[O],
HIS	90	NE2	161	8	8[P], 46[O], 89[C], 18[N],
LYS	91	CG	174	8	19[N], 99[C], 48[O], 8[P],
LYS	91	CE	195	8	19[N], 111[C], 57[O], 8[P],
LYS	91	CD	189	8	105[C], 19[N], 8[P], 57[O],
LYS	91	NZ	195	8	57[O], 8[P], 19[N], 111[C],
ASN	94	ND2	7	8	7[O],
ASN	94	OD1	6	8	6[O],
GLU	113	CD	61	8	12[O], 45[C], 4[N],
GLU	113	OE2	71	8	18[O], 47[C], 6[N],
GLU	113	OE1	39	8	28[C], 4[N], 7[O],
GLU	113	CG	66	8	15[O], 47[C], 4[N],
THR	114	OG1	84	8	24[O], 49[C], 11[N],
THR	114	CG2	51	8	25[C], 9[N], 17[O],
GLN	118	CG	117	8	78[C], 15[N], 24[O],
GLN	118	OE1	59	8	15[O], 9[N], 35[C],
GLN	118	NE2	57	8	15[O], 6[N], 36[C],
GLN	118	CD	91	8	21[O], 15[N], 55[C],
HIS	119	CD2	69	8	16[O], 11[N], 42[C],
HIS	119	NE2	53	8	15[O], 4[N], 34[C],
HIS	119	ND1	68	8	16[O], 41[C], 11[N],
HIS	119	CE1	49	8	15[O], 5[N], 29[C],
HIS	119	CG	83	8	11[N], 49[C], 23[O],
VAL	121	CG2	6	8	6[O],
THR	123	OG1	5	8	5[O],
ILE	136	CG2	7	8	7[O],
MET	138	CG	9	8	8[O], 1[C],
MET	138	CE	22	8	15[O], 7[C],
MET	138	SD	10	8	9[O], 1[C],
ASP	142	CG	7	8	4[O], 3[C],
ASP	142	OD1	4	8	2[C], 2[O],
ASP	142	OD2	23	8	15[C], 8[O],
GLN	146	CD	20	8	3[N], 4[C], 13[O],
GLN	146	NE2	1	8	1[O],
GLN	146	OE1	67	8	18[O], 6[N], 43[C],
GLN	146	CG	15	8	7[C], 8[O],
ASN	149	CG	13	8	12[O], 1[C],
ASN	149	OD1	12	8	9[O], 3[C],
ASN	149	ND2	32	8	15[O], 4[N], 13[C],
MET	153	CE	13	8	1[C], 12[O],
MET	153	SD	4	8	4[O],
LEU	170	CG	81	8	11[N], 53[C], 17[O],
LEU	170	CD1	87	8	20[O], 56[C], 11[N],
LEU	170	CD2	113	8	3[P], 30[O], 69[C], 11[N],
VAL	174	CG2	36	8	30[C], 4[N], 2[O],
VAL	174	CG1	18	8	1[N], 15[C], 2[O],
TYR	190	CE1	7	8	4[C], 1[N], 2[O],
TYR	190	CZ	8	8	2[O], 1[N], 5[C],
TYR	190	CE2	1	8	1[C],
LEU	192	CG	20	8	17[C], 1[N], 2[O],
LEU	192	CD1	17	8	2[O], 14[C], 1[N],
LEU	192	CD2	27	8	2[O], 4[N], 21[C],
SER	194	OG	127	8	37[O], 8[P], 10[N], 72[C],
THR	195	OG1	37	8	8[P], 29[O],
THR	195	CG2	23	8	5[P], 18[O],
LEU	196	CG	50	8	4[N], 26[C], 16[O], 4[P],
LEU	196	CD2	64	8	7[P], 24[O], 29[C], 4[N],
LEU	196	CD1	33	8	1[N], 26[C], 6[O],
VAL	205	CG2	4	8	4[O],
VAL	205	CG1	24	8	16[O], 8[P],
GLN	209	CD	17	8	16[O], 1[P],
GLN	209	CG	17	8	16[O], 1[P],
GLN	209	OE1	8	8	8[O],
GLN	209	NE2	23	8	7[P], 16[O],
ILE	212	CD1	8	8	8[O],
CYS	235	SG	121	8	9[N], 64[C], 40[O], 8[P],
VAL	236	CG1	48	8	8[C], 32[O], 8[P],
VAL	236	CG2	34	8	19[O], 8[P], 7[C],
SER	240	OG	162	8	93[C], 19[N], 8[P], 42[O],
ASN	241	CG	114	8	34[O], 8[P], 8[N], 64[C],
ASN	241	OD1	105	8	33[O], 8[P], 8[N], 56[C],
ASN	241	ND2	123	8	63[C], 13[N], 8[P], 39[O],
ILE	243	CG2	17	8	16[O], 1[P],
ILE	243	CG1	3	8	3[O],
ILE	243	CD1	2	8	2[O],
HIS	285	ND1	4	8	4[C],
HIS	285	NE2	2	8	2[C],
HIS	285	CG	3	8	3[C],
HIS	285	CD2	2	8	2[C],
HIS	285	CE1	4	8	4[C],
SER	306	OG	41	8	34[C], 6[N], 1[O],
LEU	309	CG	120	8	33[O], 8[P], 15[N], 64[C],
LEU	309	CD1	76	8	16[O], 52[C], 8[N],
LEU	309	CD2	151	8	41[O], 8[P], 17[N], 85[C],
ASP	310	OD2	8	8	3[O], 1[N], 4[C],
ASP	310	CG	10	8	3[O], 6[C], 1[N],
ASP	310	OD1	14	8	8[C], 1[N], 5[O],
TYR	311	CE2	36	8	6[O], 1[P], 1[N], 28[C],
TYR	311	CZ	44	8	10[O], 1[P], 2[N], 31[C],
TYR	311	CG	53	8	1[P], 9[O], 38[C], 5[N],
TYR	311	CD2	45	8	1[P], 11[O], 29[C], 4[N],
TYR	311	CD1	56	8	10[O], 1[P], 5[N], 40[C],
TYR	311	CE1	47	8	33[C], 3[N], 1[P], 10[O],
PRO	312	CD	6	8	6[C],
ILE	314	CD1	8	8	8[O],
ILE	314	CG1	8	8	8[O],
HIS	318	CD2	27	8	8[P], 19[O],
HIS	318	NE2	32	8	8[P], 24[O],
HIS	318	ND1	2	8	2[O],
HIS	318	CG	8	8	8[O],
HIS	318	CE1	11	8	11[O],
GLU	355	CG	153	8	8[P], 41[O], 86[C], 18[N],
GLU	355	CD	127	8	16[N], 85[C], 26[O],
GLU	355	OE1	116	8	15[N], 80[C], 21[O],
GLU	355	OE2	132	8	85[C], 17[N], 30[O],
SER	356	OG	71	8	8[O], 55[C], 8[N],
CYS	379	SG	20	8	6[C], 7[N], 7[O],
LEU	380	CG	3	8	1[C], 1[N], 1[O],
LEU	380	CD2	4	8	1[P], 1[O], 1[C], 1[N],
LEU	380	CD1	2	8	1[N], 1[C],
SER	381	OG	103	8	56[C], 12[N], 7[P], 28[O],
ARG	383	CG	18	8	1[O], 2[N], 15[C],
ARG	383	NE	13	8	2[N], 9[C], 2[O],
ARG	383	CZ	10	8	7[C], 2[N], 1[O],
ARG	383	CD	15	8	2[N], 10[C], 3[O],
LYS	386	CE	85	8	13[O], 59[C], 13[N],
LYS	386	CD	65	8	11[N], 42[C], 12[O],
LYS	386	CG	26	8	8[O], 18[C],
LYS	386	NZ	84	8	12[O], 13[N], 59[C],
ASP	387	OD2	22	8	16[C], 6[O],
ASP	387	OD1	2	8	2[C],
VAL	389	CG1	4	8	1[O], 3[C],
GLN	390	CG	1	8	1[C],
GLN	390	NE2	3	8	1[O], 2[C],
Total = 127


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