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: GNP_A_5(3R9X) / Model_7(3R9X/A) = [10.1]	Download	912.73	18.56	MSMHSDQINPDSNENQDPNNLIDQFFSSKGVTIPSDFKSGFVAIVGRPNVGKSTLMNHLLGQKLSITSRKPQTTRHKIIGIDSREKMQAVYVDTPGMHKKEVRAINKMMNRAAHSALRDVNLVLFVIDAHKWTQNDDLVLDKLKNADMPVILVINKADTFGDKREILPLIQERAKLMNFAEIVPVSALRGANLEHLSETIEKYLPYQPPLYSFDQITDRSERFLASEIIREKIMRQLGEELPYDLTVQIESFKTEEATVNEKTGRLKPACTYIDATIFVDRPGQKAIVIGEKGAKLKTIGMDARKDMEKMFEQKIMLTLWVKVKGGWSDDERALKSLGYSDI
Complex: GDP_A_3(3IEU) / Model_3(3IEU/A) = [8.1]	Download	1041.14	16.11	MSMHSDQINPDSNENQDPNNLIDQFFSSKGVTIPSDFKSGFVAIVGRPNVGKSTLMNHLLGQKLSITSRKPQTTRHKIIGIDSREKMQAVYVDTPGMHKKEVRAINKMMNRAAHSALRDVNLVLFVIDAHKWTQNDDLVLDKLKNADMPVILVINKADTFGDKREILPLIQERAKLMNFAEIVPVSALRGANLEHLSETIEKYLPYQPPLYSFDQITDRSERFLASEIIREKIMRQLGEELPYDLTVQIESFKTEEATVNEKTGRLKPACTYIDATIFVDRPGQKAIVIGEKGAKLKTIGMDARKDMEKMFEQKIMLTLWVKVKGGWSDDERALKSLGYSDI
Consensus [pKd Mean = 9.10]	-	976 (s=64)	17 (s=1)	MSMHSDQINPDSNENQDPNNLIDQFFSSKGVTIPSDFKSGFVAIVGRPNVGKSTLMNHLLGQKLSITSRKPQTTRHKIIGIDSREKMQAVYVDTPGMHKKEVRAINKMMNRAAHSALRDVNLVLFVIDAHKWTQNDDLVLDKLKNADMPVILVINKADTFGDKREILPLIQERAKLMNFAEIVPVSALRGANLEHLSETIEKYLPYQPPLYSFDQITDRSERFLASEIIREKIMRQLGEELPYDLTVQIESFKTEEATVNEKTGRLKPACTYIDATIFVDRPGQKAIVIGEKGAKLKTIGMDARKDMEKMFEQKIMLTLWVKVKGGWSDDERALKSLGYSDI

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ILE	44	CG2	4	2	4[O],
ARG	47	CG	4	2	4[O],
PRO	48	CG	12	2	3[P], 1[N], 8[O],
PRO	48	CD	11	2	7[O], 1[N], 3[P],
ASN	49	OD1	39	2	5[P], 11[C], 2[N], 21[O],
ASN	49	CG	40	2	5[P], 11[C], 3[N], 21[O],
ASN	49	ND2	38	2	5[P], 13[C], 3[N], 17[O],
VAL	50	CG1	14	2	1[C], 3[P], 1[N], 9[O],
VAL	50	CG2	27	2	16[O], 2[N], 4[C], 5[P],
LYS	52	CE	20	2	14[O], 1[N], 5[P],
LYS	52	NZ	23	2	1[N], 16[O], 5[P], 1[C],
LYS	52	CD	18	2	5[P], 1[N], 12[O],
LYS	52	CG	22	2	5[P], 1[N], 16[O],
SER	53	OG	24	2	16[O], 1[N], 2[C], 5[P],
THR	54	CG2	48	2	18[O], 8[N], 20[C], 2[P],
THR	54	OG1	54	2	4[P], 20[C], 9[N], 21[O],
LEU	55	CG	1	2	1[O],
MET	56	CE	2	2	2[O],
ASN	57	OD1	1	2	1[O],
ASN	57	CG	2	2	2[O],
ASN	57	ND2	5	2	1[P], 4[O],
HIS	58	CE1	11	2	3[O], 3[N], 5[C],
HIS	58	NE2	6	2	3[C], 1[N], 2[O],
HIS	58	ND1	8	2	3[C], 3[O], 2[N],
HIS	58	CG	2	2	1[N], 1[O],
SER	65	OG	6	2	4[O], 2[P],
ILE	66	CD1	1	2	1[O],
ILE	66	CG1	2	2	2[O],
THR	67	OG1	18	2	9[O], 1[N], 6[C], 2[P],
THR	67	CG2	29	2	3[P], 10[C], 3[N], 13[O],
SER	68	OG	14	2	6[O], 1[N], 4[C], 3[P],
ARG	69	CG	14	2	5[C], 2[N], 7[O],
ARG	69	CD	15	2	6[O], 1[P], 8[C],
ARG	69	CZ	8	2	4[O], 4[C],
ARG	69	NE	11	2	5[O], 6[C],
LYS	70	CG	1	2	1[O],
PRO	71	CD	8	2	1[P], 2[C], 1[N], 4[O],
PRO	71	CG	9	2	1[C], 2[P], 5[O], 1[N],
GLN	72	CD	4	2	3[O], 1[P],
GLN	72	NE2	3	2	1[P], 2[O],
GLN	72	CG	3	2	1[P], 2[O],
GLN	72	OE1	3	2	2[O], 1[P],
THR	73	CG2	13	2	1[C], 3[P], 1[N], 8[O],
THR	73	OG1	17	2	10[O], 1[N], 3[C], 3[P],
THR	74	CG2	8	2	5[O], 1[N], 2[P],
THR	74	OG1	13	2	3[P], 1[N], 9[O],
ARG	75	CG	2	2	2[O],
ILE	78	CG1	1	2	1[O],
ASP	93	OD2	11	2	7[O], 1[N], 3[P],
ASP	93	OD1	12	2	3[P], 1[N], 8[O],
ASP	93	CG	11	2	7[O], 1[N], 3[P],
THR	94	OG1	5	2	4[O], 1[P],
PRO	95	CG	4	2	1[P], 3[O],
PRO	95	CD	4	2	3[O], 1[P],
HIS	98	CE1	1	2	1[O],
HIS	98	ND1	1	2	1[O],
MET	109	SD	1	2	1[O],
MET	109	CE	4	2	1[P], 3[O],
VAL	126	CG2	2	2	2[O],
VAL	126	CG1	10	2	6[O], 2[N], 2[P],
ASP	128	CG	22	2	10[C], 6[N], 6[O],
ASP	128	OD1	22	2	6[O], 5[N], 9[C], 2[P],
ASP	128	OD2	31	2	5[O], 8[N], 16[C], 2[P],
HIS	130	ND1	6	2	2[C], 3[N], 1[O],
HIS	130	NE2	1	2	1[O],
HIS	130	CE1	4	2	1[C], 2[N], 1[O],
ASN	155	CG	31	2	13[C], 10[N], 8[O],
ASN	155	ND2	47	2	14[O], 10[N], 19[C], 4[P],
ASN	155	OD1	25	2	12[C], 10[N], 3[O],
LYS	156	CD	43	2	12[O], 10[N], 1[P], 20[C],
LYS	156	CE	52	2	18[O], 10[N], 4[P], 20[C],
LYS	156	NZ	53	2	18[O], 11[N], 20[C], 4[P],
LYS	156	CG	38	2	8[O], 10[N], 20[C],
ASP	158	OD1	24	2	12[C], 2[O], 10[N],
ASP	158	OD2	24	2	12[C], 2[O], 10[N],
ASP	158	CG	22	2	10[C], 2[O], 10[N],
THR	159	CG2	24	2	11[C], 10[N], 3[O],
THR	159	OG1	18	2	8[C], 2[O], 8[N],
PHE	160	CE1	1	2	1[N],
VAL	185	CG2	7	2	3[C], 2[O], 2[N],
SER	186	OG	22	2	10[N], 2[O], 10[C],
LEU	188	CG	31	2	10[N], 6[O], 15[C],
LEU	188	CD1	34	2	7[O], 10[N], 17[C],
LEU	188	CD2	32	2	6[O], 10[N], 16[C],
ARG	189	CG	13	2	6[C], 5[N], 2[O],
ARG	189	CZ	6	2	1[O], 4[N], 1[C],
ARG	189	NE	11	2	4[C], 5[N], 2[O],
ARG	189	CD	10	2	2[O], 4[N], 4[C],
LEU	193	CG	1	2	1[O],
LEU	193	CD1	1	2	1[O],
LEU	193	CD2	1	2	1[O],
GLU	231	OE2	1	2	1[O],
MET	234	SD	2	2	2[O],
MET	234	CE	3	2	1[P], 2[O],
GLN	248	NE2	1	2	1[O],
LYS	324	NZ	1	2	1[O],
LYS	324	CD	1	2	1[O],
LYS	324	CE	1	2	1[O],
LYS	324	CG	2	2	2[O],
Total = 99


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