Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C8_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 C8_S1
Complex: AMO_A_3(3NEM) / Model_9(3NEM/A) = [8.2]	Download	770.44	2.48	MTKRVTIIDVKDYVGQEVTIGAWVANKSGKGKIAFLQLRDGTAFFQGVAFKPNFVEKFGEEVGLEKFDVIKRLSQETSVYVTGIVKEDERSKFGYELDITDIEVIGESQDYPITPKEHGTDFLMDNRHLWLRSRKQVAVLQIRNAIIYVTYEFFDKNGFMKFDSPILSGNAAEDSTELFETDYFGTPAYLSQSGQLYLEAGAMALGRVFDFGPVFRAEKSKTRRHLTEFWMMDAEYSYLTHDESLDLQEAYVKALLQGVLDRAPQALETLERDTELLKRYIAEPFKRITYDQAIDLLQEHENDEDADYEHLEHGDDFGSPHETWISNHFGVPTFVMNYPAAIKAFYMKPVPGNPERVLCADLLAPEGYGEIIGGSMREEDYDALVAKMDELGMDRTEYEFYLDLRKYGTVPHGGFGIGIERMVTFAAGTKHIREAIPFPRMLHRIKP
Complex: 4AD_A_3(1X54) / Model_1(1X54/A) = [8.1]	Download	767.61	6.15	MTKRVTIIDVKDYVGQEVTIGAWVANKSGKGKIAFLQLRDGTAFFQGVAFKPNFVEKFGEEVGLEKFDVIKRLSQETSVYVTGIVKEDERSKFGYELDITDIEVIGESQDYPITPKEHGTDFLMDNRHLWLRSRKQVAVLQIRNAIIYVTYEFFDKNGFMKFDSPILSGNAAEDSTELFETDYFGTPAYLSQSGQLYLEAGAMALGRVFDFGPVFRAEKSKTRRHLTEFWMMDAEYSYLTHDESLDLQEAYVKALLQGVLDRAPQALETLERDTELLKRYIAEPFKRITYDQAIDLLQEHENDEDADYEHLEHGDDFGSPHETWISNHFGVPTFVMNYPAAIKAFYMKPVPGNPERVLCADLLAPEGYGEIIGGSMREEDYDALVAKMDELGMDRTEYEFYLDLRKYGTVPHGGFGIGIERMVTFAAGTKHIREAIPFPRMLHRIKP
Complex: NB8_A_3(2XTI) / Model_6(2XTI/A) = [8.1]	Download	731.93	7.62	MTKRVTIIDVKDYVGQEVTIGAWVANKSGKGKIAFLQLRDGTAFFQGVAFKPNFVEKFGEEVGLEKFDVIKRLSQETSVYVTGIVKEDERSKFGYELDITDIEVIGESQDYPITPKEHGTDFLMDNRHLWLRSRKQVAVLQIRNAIIYVTYEFFDKNGFMKFDSPILSGNAAEDSTELFETDYFGTPAYLSQSGQLYLEAGAMALGRVFDFGPVFRAEKSKTRRHLTEFWMMDAEYSYLTHDESLDLQEAYVKALLQGVLDRAPQALETLERDTELLKRYIAEPFKRITYDQAIDLLQEHENDEDADYEHLEHGDDFGSPHETWISNHFGVPTFVMNYPAAIKAFYMKPVPGNPERVLCADLLAPEGYGEIIGGSMREEDYDALVAKMDELGMDRTEYEFYLDLRKYGTVPHGGFGIGIERMVTFAAGTKHIREAIPFPRMLHRIKP
Complex: NSS_A_5(1X55) / Model_2(1X55/A) = [7.5]	Download	748.45	6.53	MTKRVTIIDVKDYVGQEVTIGAWVANKSGKGKIAFLQLRDGTAFFQGVAFKPNFVEKFGEEVGLEKFDVIKRLSQETSVYVTGIVKEDERSKFGYELDITDIEVIGESQDYPITPKEHGTDFLMDNRHLWLRSRKQVAVLQIRNAIIYVTYEFFDKNGFMKFDSPILSGNAAEDSTELFETDYFGTPAYLSQSGQLYLEAGAMALGRVFDFGPVFRAEKSKTRRHLTEFWMMDAEYSYLTHDESLDLQEAYVKALLQGVLDRAPQALETLERDTELLKRYIAEPFKRITYDQAIDLLQEHENDEDADYEHLEHGDDFGSPHETWISNHFGVPTFVMNYPAAIKAFYMKPVPGNPERVLCADLLAPEGYGEIIGGSMREEDYDALVAKMDELGMDRTEYEFYLDLRKYGTVPHGGFGIGIERMVTFAAGTKHIREAIPFPRMLHRIKP
Complex: ATP_B_10(1B8A) / Model_26(1B8A/B) = [7.3]	Download	1368.68	5.45	MTKRVTIIDVKDYVGQEVTIGAWVANKSGKGKIAFLQLRDGTAFFQGVAFKPNFVEKFGEEVGLEKFDVIKRLSQETSVYVTGIVKEDERSKFGYELDITDIEVIGESQDYPITPKEHGTDFLMDNRHLWLRSRKQVAVLQIRNAIIYVTYEFFDKNGFMKFDSPILSGNAAEDSTELFETDYFGTPAYLSQSGQLYLEAGAMALGRVFDFGPVFRAEKSKTRRHLTEFWMMDAEYSYLTHDESLDLQEAYVKALLQGVLDRAPQALETLERDTELLKRYIAEPFKRITYDQAIDLLQEHENDEDADYEHLEHGDDFGSPHETWISNHFGVPTFVMNYPAAIKAFYMKPVPGNPERVLCADLLAPEGYGEIIGGSMREEDYDALVAKMDELGMDRTEYEFYLDLRKYGTVPHGGFGIGIERMVTFAAGTKHIREAIPFPRMLHRIKP
Consensus [pKd Mean = 7.84]	-	877 (s=246)	5 (s=1)	MTKRVTIIDVKDYVGQEVTIGAWVANKSGKGKIAFLQLRDGTAFFQGVAFKPNFVEKFGEEVGLEKFDVIKRLSQETSVYVTGIVKEDERSKFGYELDITDIEVIGESQDYPITPKEHGTDFLMDNRHLWLRSRKQVAVLQIRNAIIYVTYEFFDKNGFMKFDSPILSGNAAEDSTELFETDYFGTPAYLSQSGQLYLEAGAMALGRVFDFGPVFRAEKSKTRRHLTEFWMMDAEYSYLTHDESLDLQEAYVKALLQGVLDRAPQALETLERDTELLKRYIAEPFKRITYDQAIDLLQEHENDEDADYEHLEHGDDFGSPHETWISNHFGVPTFVMNYPAAIKAFYMKPVPGNPERVLCADLLAPEGYGEIIGGSMREEDYDALVAKMDELGMDRTEYEFYLDLRKYGTVPHGGFGIGIERMVTFAAGTKHIREAIPFPRMLHRIKP

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
GLU	173	OE2	58	5	23[C], 3[P], 6[N], 1[S], 25[O],
GLU	173	CD	61	5	25[C], 8[N], 3[P], 1[S], 24[O],
GLU	173	OE1	55	5	20[C], 7[N], 3[P], 1[S], 24[O],
GLU	173	CG	65	5	3[P], 11[N], 26[C], 24[O], 1[S],
ASP	174	CG	2	5	2[O],
ASP	174	OD1	1	5	1[O],
ASP	174	OD2	6	5	4[O], 2[P],
GLU	177	CG	9	5	1[O], 1[C], 7[N],
GLU	177	OE1	33	5	1[S], 7[O], 12[C], 1[P], 12[N],
GLU	177	CD	20	5	8[N], 9[C], 3[O],
GLU	177	OE2	18	5	2[O], 9[C], 7[N],
GLN	192	NE2	5	5	5[O],
GLN	192	CG	13	5	1[C], 2[N], 1[P], 9[O],
GLN	192	OE1	7	5	5[O], 2[N],
GLN	192	CD	8	5	8[O],
SER	193	OG	66	5	29[O], 1[S], 8[N], 4[P], 24[C],
GLN	195	OE1	47	5	18[O], 1[S], 3[P], 8[N], 17[C],
GLN	195	NE2	38	5	8[N], 17[C], 13[O],
GLN	195	CG	36	5	12[O], 16[C], 8[N],
GLN	195	CD	37	5	13[O], 8[N], 16[C],
LEU	196	CD2	4	5	1[C], 3[N],
LEU	196	CG	3	5	3[N],
LEU	196	CD1	6	5	2[C], 2[N], 2[O],
LEU	198	CG	7	5	2[O], 3[N], 2[C],
LEU	198	CD2	3	5	1[O], 2[N],
LEU	198	CD1	16	5	7[C], 4[N], 5[O],
GLU	199	CG	5	5	3[O], 2[N],
GLU	199	CD	6	5	5[O], 1[N],
GLU	199	OE2	18	5	5[C], 7[N], 6[O],
ASP	210	OD1	4	5	1[O], 2[N], 1[C],
ASP	210	OD2	3	5	2[N], 1[O],
ASP	210	CG	3	5	1[O], 2[N],
VAL	214	CG1	88	5	19[O], 1[S], 26[N], 3[P], 39[C],
VAL	214	CG2	72	5	17[N], 40[C], 15[O],
ARG	216	CG	81	5	30[C], 25[N], 4[P], 1[S], 21[O],
ARG	216	NE	127	5	58[C], 6[P], 30[N], 1[S], 32[O],
ARG	216	CD	104	5	1[S], 29[O], 42[C], 6[P], 26[N],
ARG	216	CZ	137	5	1[S], 38[O], 62[C], 6[P], 30[N],
GLU	218	OE2	47	5	17[N], 3[P], 18[C], 9[O],
GLU	218	CG	41	5	20[N], 19[C], 2[O],
GLU	218	OE1	38	5	5[O], 18[C], 13[N], 2[P],
GLU	218	CD	43	5	2[P], 19[N], 18[C], 4[O],
THR	222	CG2	5	5	2[N], 2[C], 1[O],
THR	222	OG1	18	5	8[N], 8[C], 2[O],
ARG	224	CG	29	5	2[O], 15[C], 12[N],
ARG	224	CZ	10	5	5[O], 4[C], 1[P],
ARG	224	CD	34	5	16[C], 13[N], 1[P], 4[O],
ARG	224	NE	21	5	1[P], 4[N], 10[C], 6[O],
HIS	225	NE2	69	5	2[P], 25[N], 35[C], 7[O],
HIS	225	ND1	60	5	24[N], 2[P], 27[C], 7[O],
HIS	225	CE1	63	5	7[O], 29[C], 2[P], 25[N],
HIS	225	CG	60	5	25[N], 2[P], 28[C], 5[O],
HIS	225	CD2	65	5	5[O], 33[C], 2[P], 25[N],
LEU	226	CG	35	5	15[N], 20[C],
LEU	226	CD1	35	5	15[N], 20[C],
LEU	226	CD2	25	5	15[N], 10[C],
THR	227	OG1	5	5	5[N],
THR	227	CG2	15	5	5[C], 10[N],
PHE	229	CD2	92	5	25[N], 49[C], 18[O],
PHE	229	CD1	96	5	25[N], 50[C], 21[O],
PHE	229	CE2	113	5	1[S], 30[O], 52[C], 4[P], 26[N],
PHE	229	CE1	123	5	1[S], 36[O], 56[C], 4[P], 26[N],
PHE	229	CZ	127	5	37[O], 1[S], 26[N], 5[P], 58[C],
PHE	229	CG	89	5	25[N], 49[C], 15[O],
MET	231	CE	129	5	56[C], 5[P], 21[N], 1[S], 46[O],
MET	231	SD	118	5	1[S], 38[O], 55[C], 4[P], 20[N],
MET	231	CG	122	5	1[S], 39[O], 55[C], 4[P], 23[N],
MET	232	CE	1	5	1[O],
ASP	233	CG	57	5	26[C], 8[N], 23[O],
ASP	233	OD2	55	5	21[O], 26[C], 8[N],
ASP	233	OD1	67	5	1[S], 23[O], 32[C], 8[N], 3[P],
GLU	235	OE2	16	5	6[O], 4[N], 6[C],
GLU	235	CG	11	5	3[N], 3[C], 5[O],
GLU	235	CD	13	5	3[N], 4[C], 6[O],
GLU	235	OE1	22	5	6[N], 10[C], 6[O],
GLN	248	NE2	7	5	3[O], 4[C],
ASP	305	OD2	7	5	5[O], 2[P],
ASP	305	CG	2	5	2[O],
ASP	305	OD1	2	5	2[O],
TYR	308	CD1	3	5	1[P], 2[O],
TYR	308	CE1	1	5	1[O],
TYR	308	CG	1	5	1[O],
ASP	315	OD2	3	5	2[O], 1[P],
ASP	315	CG	2	5	2[O],
GLU	322	OE1	1	5	1[O],
GLU	322	OE2	2	5	2[O],
LYS	343	NZ	25	5	1[S], 14[O], 4[C], 5[P], 1[N],
LYS	343	CD	7	5	7[O],
LYS	343	CE	9	5	9[O],
TYR	346	CD2	30	5	16[C], 5[N], 9[O],
TYR	346	CZ	51	5	23[O], 1[S], 8[N], 3[P], 16[C],
TYR	346	CG	19	5	5[O], 10[C], 4[N],
TYR	346	CE1	38	5	16[C], 1[P], 8[N], 13[O],
TYR	346	CE2	42	5	16[O], 1[S], 1[P], 8[N], 16[C],
TYR	346	CD1	31	5	16[C], 7[N], 8[O],
MET	347	SD	7	5	3[C], 1[N], 3[O],
MET	347	CE	43	5	3[P], 5[N], 16[C], 18[O], 1[S],
MET	347	CG	4	5	1[C], 3[O],
CYS	359	SG	8	5	2[C], 6[O],
ASP	361	CG	32	5	6[P], 1[N], 7[C], 1[S], 17[O],
ASP	361	OD2	33	5	7[C], 6[P], 1[S], 19[O],
ASP	361	OD1	46	5	24[O], 1[S], 5[P], 1[N], 15[C],
LEU	363	CD2	1	5	1[O],
GLU	366	OE2	4	5	4[O],
TYR	368	CE2	13	5	3[O], 8[C], 2[N],
TYR	368	CD2	6	5	2[O], 1[N], 3[C],
TYR	368	CZ	16	5	3[O], 9[C], 4[N],
TYR	368	CE1	12	5	2[O], 3[N], 7[C],
TYR	368	CG	2	5	1[O], 1[C],
TYR	368	CD1	4	5	2[C], 1[N], 1[O],
GLU	370	OE1	100	5	6[P], 11[N], 40[C], 42[O], 1[S],
GLU	370	OE2	107	5	1[S], 42[O], 44[C], 14[N], 6[P],
GLU	370	CG	86	5	7[N], 6[P], 33[C], 39[O], 1[S],
GLU	370	CD	99	5	40[C], 6[P], 12[N], 1[S], 40[O],
ILE	371	CG1	22	5	10[O], 12[C],
ILE	371	CG2	24	5	10[O], 14[C],
ILE	371	CD1	10	5	10[O],
ILE	372	CG2	55	5	24[O], 26[C], 1[P], 4[N],
ILE	372	CG1	51	5	22[O], 28[C], 1[P],
ILE	372	CD1	22	5	9[C], 13[O],
SER	375	OG	19	5	6[O], 3[N], 10[C],
ARG	377	NE	25	5	7[N], 12[C], 6[O],
ARG	377	CG	7	5	1[C], 6[O],
ARG	377	CD	19	5	6[O], 7[N], 6[C],
ARG	377	CZ	32	5	16[C], 8[N], 8[O],
PHE	415	CE2	9	5	5[O], 1[C], 3[N],
PHE	415	CD1	20	5	3[N], 12[C], 5[O],
PHE	415	CG	18	5	3[N], 9[C], 6[O],
PHE	415	CZ	1	5	1[O],
PHE	415	CE1	12	5	5[O], 3[N], 4[C],
PHE	415	CD2	18	5	3[N], 9[C], 6[O],
ILE	417	CG1	36	5	16[O], 20[C],
ILE	417	CG2	40	5	15[O], 25[C],
GLU	420	OE1	53	5	8[O], 30[C], 15[N],
GLU	420	CG	20	5	10[N], 10[C],
GLU	420	OE2	11	5	6[N], 5[C],
GLU	420	CD	22	5	12[C], 10[N],
ARG	421	NE	97	5	47[C], 25[N], 2[P], 23[O],
ARG	421	CG	92	5	48[C], 25[N], 1[P], 18[O],
ARG	421	CD	94	5	47[C], 25[N], 1[P], 21[O],
ARG	421	CZ	114	5	1[S], 33[O], 50[C], 5[P], 25[N],
MET	422	CE	1	5	1[O],
PHE	425	CE1	7	5	2[C], 5[O],
PHE	425	CZ	3	5	3[O],
PHE	425	CD1	2	5	2[O],
ILE	432	CG2	27	5	13[N], 14[C],
ILE	432	CD1	62	5	25[N], 32[C], 5[O],
ILE	432	CG1	31	5	19[C], 12[N],
ILE	436	CG1	4	5	2[C], 2[N],
ILE	436	CD1	8	5	5[N], 3[C],
Total = 150


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