Atome 2 Filter

Binding Site Prediction
[Download fasta file] - [Download text file]
Binding Site Number :C1_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 C1_S1
Complex: ATP_A_7(4YMU) / Model_74(4YMU/A) = [6.0]	Download	1250.69	12.53	MSEIEIINAKKIYHDVPVIENLNITIPKGSLFTLLGASGCGKTTLLRMIAGFNSIKDGEFYFDDTKINNMEPSKRNIGLVFQNYAIFPHLTVRDNVAFGLMQKKVPKEELIQQTNKYLELMQIAQYADRKPDKLSGGQQQRVTLACALAVNPSVLLMDEPLSNLEAKLRLDMRQTIREIQHEVGITTVYVTHDQEEAMAISDQIAVMKDGVIQQIGRPKELYHKPANEFVATFIGRTNIIPANLEKRSDGAYIVFSDGYALRMPALDQVEEQAIHVSIRPEEFIKDESGDIEGTIRDSVYLGLNTDYFIETGFASKIQVSEESTFEEELQKGNRIRLRINTQKLNIFSADGSQNLIKGVNHGT
Complex: POP_A_9(2D62) / Model_110(2D62/A) = [3.1]	Download	476.50	9.64	MSEIEIINAKKIYHDVPVIENLNITIPKGSLFTLLGASGCGKTTLLRMIAGFNSIKDGEFYFDDTKINNMEPSKRNIGLVFQNYAIFPHLTVRDNVAFGLMQKKVPKEELIQQTNKYLELMQIAQYADRKPDKLSGGQQQRVTLACALAVNPSVLLMDEPLSNLEAKLRLDMRQTIREIQHEVGITTVYVTHDQEEAMAISDQIAVMKDGVIQQIGRPKELYHKPANEFVATFIGRTNIIPANLEKRSDGAYIVFSDGYALRMPALDQVEEQAIHVSIRPEEFIKDESGDIEGTIRDSVYLGLNTDYFIETGFASKIQVSEESTFEEELQKGNRIRLRINTQKLNIFSADGSQNLIKGVNHGT
Consensus [pKd Mean = 4.55]	-	863 (s=387)	11 (s=1)	MSEIEIINAKKIYHDVPVIENLNITIPKGSLFTLLGASGCGKTTLLRMIAGFNSIKDGEFYFDDTKINNMEPSKRNIGLVFQNYAIFPHLTVRDNVAFGLMQKKVPKEELIQQTNKYLELMQIAQYADRKPDKLSGGQQQRVTLACALAVNPSVLLMDEPLSNLEAKLRLDMRQTIREIQHEVGITTVYVTHDQEEAMAISDQIAVMKDGVIQQIGRPKELYHKPANEFVATFIGRTNIIPANLEKRSDGAYIVFSDGYALRMPALDQVEEQAIHVSIRPEEFIKDESGDIEGTIRDSVYLGLNTDYFIETGFASKIQVSEESTFEEELQKGNRIRLRINTQKLNIFSADGSQNLIKGVNHGT

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	11	CE	10	2	5[N], 5[C],
LYS	11	CG	9	2	2[O], 3[N], 4[C],
LYS	11	CD	4	2	2[C], 2[N],
LYS	11	NZ	4	2	2[C], 2[N],
TYR	13	CG	19	2	4[O], 5[N], 10[C],
TYR	13	CE2	18	2	5[N], 10[C], 3[O],
TYR	13	CE1	22	2	10[C], 1[P], 5[N], 6[O],
TYR	13	CD1	21	2	1[P], 5[N], 10[C], 5[O],
TYR	13	CZ	21	2	10[C], 1[P], 5[N], 5[O],
TYR	13	CD2	17	2	10[C], 5[N], 2[O],
HIS	14	CD2	5	2	2[N], 3[C],
HIS	14	ND1	1	2	1[C],
HIS	14	CG	3	2	1[C], 2[N],
HIS	14	NE2	4	2	2[N], 2[C],
HIS	14	CE1	2	2	1[N], 1[C],
VAL	16	CG2	11	2	3[O], 2[N], 6[C],
VAL	16	CG1	15	2	2[N], 9[C], 4[O],
VAL	18	CG2	27	2	2[P], 4[N], 10[C], 11[O],
VAL	18	CG1	31	2	8[C], 3[N], 4[P], 16[O],
ILE	19	CG1	7	2	4[O], 2[P], 1[C],
ILE	19	CD1	5	2	1[P], 4[O],
LEU	34	CD2	4	2	1[P], 3[O],
LEU	34	CG	3	2	1[P], 2[O],
LEU	34	CD1	1	2	1[O],
SER	38	OG	24	2	3[C], 5[P], 16[O],
CYS	40	SG	17	2	4[P], 13[O],
LYS	42	NZ	22	2	5[P], 17[O],
LYS	42	CD	21	2	5[P], 16[O],
LYS	42	CE	21	2	16[O], 5[P],
LYS	42	CG	22	2	5[P], 17[O],
THR	43	CG2	24	2	5[P], 1[N], 2[C], 16[O],
THR	43	OG1	24	2	17[O], 2[C], 5[P],
THR	44	CG2	21	2	7[C], 3[N], 2[P], 9[O],
THR	44	OG1	35	2	17[O], 9[C], 5[N], 4[P],
LEU	45	CG	1	2	1[O],
ARG	47	CD	11	2	5[O], 2[P], 2[N], 2[C],
ARG	47	NE	7	2	2[O], 2[N], 3[C],
ARG	47	CZ	5	2	2[N], 3[C],
ARG	47	CG	4	2	1[N], 3[O],
MET	48	CE	1	2	1[O],
ASN	53	OD1	9	2	4[N], 5[C],
ASN	53	ND2	16	2	5[O], 4[N], 1[P], 6[C],
ASN	53	CG	9	2	4[N], 4[C], 1[O],
GLN	82	CG	1	2	1[O],
GLN	82	NE2	3	2	2[O], 1[P],
GLN	82	CD	4	2	3[O], 1[P],
GLN	82	OE1	7	2	6[O], 1[P],
ASP	158	OD2	19	2	14[O], 5[P],
ASP	158	CG	11	2	8[O], 3[P],
ASP	158	OD1	12	2	3[P], 9[O],
GLU	159	OE1	13	2	3[P], 10[O],
GLU	159	CG	10	2	8[O], 2[P],
GLU	159	CD	13	2	3[P], 10[O],
GLU	159	OE2	13	2	3[P], 10[O],
SER	162	OG	4	2	1[P], 3[O],
VAL	190	CG1	20	2	15[O], 5[P],
VAL	190	CG2	10	2	8[O], 2[P],
HIS	192	CE1	8	2	2[P], 6[O],
HIS	192	NE2	8	2	2[P], 6[O],
HIS	192	ND1	7	2	6[O], 1[P],
HIS	192	CG	7	2	2[P], 5[O],
HIS	192	CD2	9	2	7[O], 2[P],
MET	207	CE	9	2	2[P], 7[O],
MET	207	CG	1	2	1[O],
MET	207	SD	8	2	1[P], 7[O],
PHE	233	CE2	1	2	1[O],
Total = 66


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