Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 1 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: SUGAR_A_2(2WMH) / Model_1(2WMH/A) = [4.2]	Download	-	-	MNKEKIKRKLITILFVCIGMLCFGLLAGVKADNRVQMRTTINNESPLLLSPLYGNDNGNGLWWGNTLKGAWEAIPEDVKPYVAIELHPAKVCKPTSCIPRDTKELREWYVKMLEEAQSLNIPVFLVIMSAGERNTVPPEWLDEQFQKYSVLKGVLNIENYWIYNNQLAPHSAKYLEVCAKYGAHFIWHDHEKWFWETIMNDPTFFEASQKYHKNLVLATKNTPIRDDAGTDSIVSGFWLSGLCDNWGSSTDTWKWWEKHYTNTFETGRARDMRSYASEPESMIAMEMMNVYTGGGTVYNFECAAYTFMTNDVPTPAFTKGIIPFFRHAIQNPAPSKEEVVNRTKAVFWNGEGRISSLNGFYQGLYSNDETMPLYNNGRYHILPVIHEKIDKEKISSIFPNAKILTKNSEELSSKVNYLNSLYPKLYEGDGYAQRVGNSWYIYNSNANINKNQQVMLPMYTNNTKSLSLDLTPHTYAVVKENPNNLHILLNNYRTDKTAMWALSGNFDASKSWKKEELELANWISKNYSINPVDNDFRTTTLTLKGHTGHKPQINISGDKNHYTYTENWDENTHVYTITVNHNGMVEMSINTEGTGPVSFPTPDKFNDGNLNIAYAKPTTQSSVDYNGDPNRAVDGNRNGNFNSGSVTHTRADNPSWWEVDLKKMDKVGLVKIYNRTDAETQRLSNFDVILYDNNRNEVAKKHVNNLSGESVSLDFKEKGARYIKVKLLTSGVPLSLAEVEVFRESDGKQSEEDIDKITEDKVVSTNKVATQSSTNYEGVAALAVDGNKDGDYGHHSVTHTKADSNAWWQVDLGEEFTVSKVDIYNRTDAEPQRLSNFDVIFLSSSGEEVFRRHFDKVVDGLLSLKVPSVGAKLVKIELKSAAIPLSLAEVEVYGSKRTPKKLSNIALTKETRQSSTDYNGFSRLAVDGNKNGDYGHHSVTHTKGDSPSWWEIDLAQTEELEKLIIYNRTDAEIQRLSNFDIIIYDSNNHEVFKQHIDSLESNNLSIDLKGLKGKKVRISLRNAGIPLSLAEVEVYTYK
Consensus [pKd Mean = 4.20]	-	0 (s=0)	0 (s=0)	MNKEKIKRKLITILFVCIGMLCFGLLAGVKADNRVQMRTTINNESPLLLSPLYGNDNGNGLWWGNTLKGAWEAIPEDVKPYVAIELHPAKVCKPTSCIPRDTKELREWYVKMLEEAQSLNIPVFLVIMSAGERNTVPPEWLDEQFQKYSVLKGVLNIENYWIYNNQLAPHSAKYLEVCAKYGAHFIWHDHEKWFWETIMNDPTFFEASQKYHKNLVLATKNTPIRDDAGTDSIVSGFWLSGLCDNWGSSTDTWKWWEKHYTNTFETGRARDMRSYASEPESMIAMEMMNVYTGGGTVYNFECAAYTFMTNDVPTPAFTKGIIPFFRHAIQNPAPSKEEVVNRTKAVFWNGEGRISSLNGFYQGLYSNDETMPLYNNGRYHILPVIHEKIDKEKISSIFPNAKILTKNSEELSSKVNYLNSLYPKLYEGDGYAQRVGNSWYIYNSNANINKNQQVMLPMYTNNTKSLSLDLTPHTYAVVKENPNNLHILLNNYRTDKTAMWALSGNFDASKSWKKEELELANWISKNYSINPVDNDFRTTTLTLKGHTGHKPQINISGDKNHYTYTENWDENTHVYTITVNHNGMVEMSINTEGTGPVSFPTPDKFNDGNLNIAYAKPTTQSSVDYNGDPNRAVDGNRNGNFNSGSVTHTRADNPSWWEVDLKKMDKVGLVKIYNRTDAETQRLSNFDVILYDNNRNEVAKKHVNNLSGESVSLDFKEKGARYIKVKLLTSGVPLSLAEVEVFRESDGKQSEEDIDKITEDKVVSTNKVATQSSTNYEGVAALAVDGNKDGDYGHHSVTHTKADSNAWWQVDLGEEFTVSKVDIYNRTDAEPQRLSNFDVIFLSSSGEEVFRRHFDKVVDGLLSLKVPSVGAKLVKIELKSAAIPLSLAEVEVYGSKRTPKKLSNIALTKETRQSSTDYNGFSRLAVDGNKNGDYGHHSVTHTKGDSPSWWEIDLAQTEELEKLIIYNRTDAEIQRLSNFDIIIYDSNNHEVFKQHIDSLESNNLSIDLKGLKGKKVRISLRNAGIPLSLAEVEVYTYK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
TYR	53	CD2	5	1	2[O], 3[C],
TYR	53	CD1	11	1	5[C], 6[O],
TYR	53	CE2	9	1	4[C], 5[O],
TYR	53	CG	5	1	2[O], 3[C],
TYR	53	CZ	13	1	7[C], 6[O],
TYR	53	CE1	13	1	7[C], 6[O],
TRP	63	CZ2	2	1	2[O],
TRP	63	CZ3	2	1	2[O],
GLU	85	OE2	6	1	3[C], 3[O],
GLU	85	OE1	2	1	1[C], 1[O],
GLU	85	CD	3	1	1[C], 2[O],
GLU	85	CG	1	1	1[O],
HIS	87	CE1	11	1	5[O], 6[C],
HIS	87	CG	11	1	6[C], 5[O],
HIS	87	NE2	12	1	5[O], 7[C],
HIS	87	CD2	11	1	6[C], 5[O],
HIS	87	ND1	11	1	6[C], 5[O],
PRO	88	CD	1	1	1[O],
PRO	88	CG	1	1	1[O],
CYS	92	SG	1	1	1[O],
THR	95	CG2	2	1	1[C], 1[O],
CYS	97	SG	18	1	8[O], 10[C],
ILE	98	CD1	4	1	2[O], 2[C],
ILE	98	CG2	2	1	1[O], 1[C],
ILE	98	CG1	6	1	2[O], 4[C],
PRO	99	CG	1	1	1[O],
PRO	99	CD	4	1	3[C], 1[O],
VAL	126	CG1	6	1	4[C], 2[O],
VAL	126	CG2	5	1	3[C], 2[O],
SER	129	OG	14	1	6[O], 8[C],
ILE	157	CD1	8	1	3[O], 5[C],
ILE	157	CG2	14	1	8[C], 6[O],
ILE	157	CG1	8	1	3[O], 5[C],
GLU	158	OE1	22	1	10[O], 12[C],
GLU	158	CG	18	1	8[O], 10[C],
GLU	158	CD	22	1	12[C], 10[O],
GLU	158	OE2	22	1	10[O], 12[C],
ASN	159	CG	1	1	1[C],
ASN	159	ND2	1	1	1[C],
ASN	159	OD1	1	1	1[C],
TYR	160	CE2	4	1	3[O], 1[C],
TYR	160	CE1	4	1	1[C], 3[O],
TYR	160	CZ	8	1	5[C], 3[O],
TRP	161	CE3	2	1	1[C], 1[O],
TRP	161	CD2	5	1	3[C], 2[O],
TRP	161	NE1	15	1	9[C], 6[O],
TRP	161	CE2	11	1	6[C], 5[O],
TRP	161	CZ3	2	1	1[O], 1[C],
TRP	161	CZ2	11	1	5[O], 6[C],
TRP	161	CD1	9	1	5[C], 4[O],
TRP	161	CG	4	1	2[O], 2[C],
ILE	162	CG2	1	1	1[C],
HIS	188	CD2	1	1	1[O],
HIS	188	CG	1	1	1[O],
LYS	220	NZ	22	1	12[C], 10[O],
LYS	220	CG	5	1	2[O], 3[C],
LYS	220	CD	15	1	7[O], 8[C],
LYS	220	CE	19	1	11[C], 8[O],
THR	222	CG2	15	1	9[C], 6[O],
THR	222	OG1	16	1	6[O], 10[C],
PRO	223	CD	1	1	1[O],
PRO	223	CG	1	1	1[O],
SER	249	OG	2	1	1[O], 1[C],
ASP	251	CG	15	1	7[O], 8[C],
ASP	251	OD2	19	1	8[O], 11[C],
ASP	251	OD1	12	1	5[O], 7[C],
TRP	253	CZ2	14	1	7[O], 7[C],
TRP	253	CE2	15	1	7[O], 8[C],
TRP	253	CG	15	1	7[O], 8[C],
TRP	253	NE1	17	1	8[O], 9[C],
TRP	253	CD2	14	1	7[O], 7[C],
TRP	253	CD1	17	1	9[C], 8[O],
TRP	253	CZ3	11	1	6[C], 5[O],
TRP	253	CE3	11	1	6[C], 5[O],
TRP	256	CE2	5	1	3[C], 2[O],
TRP	256	CD2	6	1	3[O], 3[C],
TRP	256	CD1	1	1	1[C],
TRP	256	CG	5	1	2[O], 3[C],
TRP	256	CZ3	8	1	5[C], 3[O],
TRP	256	NE1	2	1	1[C], 1[O],
TRP	256	CE3	7	1	4[C], 3[O],
TRP	256	CZ2	5	1	2[O], 3[C],
GLU	257	OE1	4	1	2[O], 2[C],
GLU	257	CG	7	1	4[C], 3[O],
GLU	257	CD	7	1	3[O], 4[C],
GLU	257	OE2	10	1	4[O], 6[C],
TYR	275	CE2	4	1	2[O], 2[C],
TYR	275	CD2	6	1	2[O], 4[C],
TYR	275	CZ	1	1	1[O],
TYR	275	CG	1	1	1[C],
ASN	299	ND2	1	1	1[O],
GLU	301	OE1	22	1	12[C], 10[O],
GLU	301	OE2	19	1	8[O], 11[C],
GLU	301	CD	19	1	8[O], 11[C],
GLU	301	CG	15	1	6[O], 9[C],
CYS	302	SG	4	1	2[O], 2[C],
SER	511	OG	7	1	2[O], 5[C],
TRP	512	CE3	4	1	2[C], 2[O],
TRP	512	CD2	9	1	5[O], 4[C],
TRP	512	CZ2	19	1	9[O], 10[C],
TRP	512	CD1	7	1	3[O], 4[C],
TRP	512	CE2	12	1	5[O], 7[C],
TRP	512	CZ3	7	1	4[O], 3[C],
TRP	512	NE1	13	1	6[O], 7[C],
TRP	512	CG	1	1	1[O],
GLU	516	OE2	2	1	1[C], 1[O],
GLU	516	OE1	1	1	1[O],
GLU	516	CD	1	1	1[O],
Total = 108


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