Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C2_S1
Complex: TSB_A_6(4YYE) / Model_20(4YYE/A) = [6.7]	Download	814.28	18.56	MINITFPDGAVREFESGVTTFEIAQSISNSLAKKALAGKFNGKLIDTTRAITEDGSIEIVTPDHEDALPILRHSATHLFAQAARRLFPDIHLGVGPAIEDGFYYDTDHTAGQISNEDLPRIEEEMQKIVKENFPSIREEVTKDEAREIFKNDPYKLELIEEHSEDEGGLTIYRQGEYVDLCRGPHVPSTGRIQIFHLLHVAGAYWRGNSDNAMMQRIYGTAWFDKKDLKNYLQMREEAKERDHRKLGKELDLFMISQEVGQGLPFWLPNGATIRRELERYIVNKELVSGYQHVYTPPLASVELYKTSGHWDHYQEDMFPTMDMGDGEEFVLRPMNCPHHIQVFKHHVHSYRELPIRIAEIGMMHRYEKSGALTGLQRVREMSLNDGHLFVTPEQIQEEFQRALQLIIDVYEDFNLTDYRFRLSLRDPQDTHKYFDNDEMWENAQTMLRAALDEMGVDYFEAEGEAAFYGPKLDIQIKTALGKEETLSTIQLDFLLPERFDLKYIGADGEDHRPVMIHRGVISTMERFTAILIENYKGAFPTWLAPHQVTLIPVSNEKHVDYAWEVAKKLRDRGVRADVDERNEKMQFKIRASQTSKIPYQLIVGDKEMEDETVNVRRYGQKETQTVSVDNFVQAILADIANKSRVEK
Complex: SSA_A_5(1FYF) / Model_6(1FYF/A) = [5.9]	Download	733.78	21.43	MINITFPDGAVREFESGVTTFEIAQSISNSLAKKALAGKFNGKLIDTTRAITEDGSIEIVTPDHEDALPILRHSATHLFAQAARRLFPDIHLGVGPAIEDGFYYDTDHTAGQISNEDLPRIEEEMQKIVKENFPSIREEVTKDEAREIFKNDPYKLELIEEHSEDEGGLTIYRQGEYVDLCRGPHVPSTGRIQIFHLLHVAGAYWRGNSDNAMMQRIYGTAWFDKKDLKNYLQMREEAKERDHRKLGKELDLFMISQEVGQGLPFWLPNGATIRRELERYIVNKELVSGYQHVYTPPLASVELYKTSGHWDHYQEDMFPTMDMGDGEEFVLRPMNCPHHIQVFKHHVHSYRELPIRIAEIGMMHRYEKSGALTGLQRVREMSLNDGHLFVTPEQIQEEFQRALQLIIDVYEDFNLTDYRFRLSLRDPQDTHKYFDNDEMWENAQTMLRAALDEMGVDYFEAEGEAAFYGPKLDIQIKTALGKEETLSTIQLDFLLPERFDLKYIGADGEDHRPVMIHRGVISTMERFTAILIENYKGAFPTWLAPHQVTLIPVSNEKHVDYAWEVAKKLRDRGVRADVDERNEKMQFKIRASQTSKIPYQLIVGDKEMEDETVNVRRYGQKETQTVSVDNFVQAILADIANKSRVEK
Complex: 1B2_A_4(4HWR) / Model_10(4HWR/A) = [5.2]	Download	767.48	19.69	MINITFPDGAVREFESGVTTFEIAQSISNSLAKKALAGKFNGKLIDTTRAITEDGSIEIVTPDHEDALPILRHSATHLFAQAARRLFPDIHLGVGPAIEDGFYYDTDHTAGQISNEDLPRIEEEMQKIVKENFPSIREEVTKDEAREIFKNDPYKLELIEEHSEDEGGLTIYRQGEYVDLCRGPHVPSTGRIQIFHLLHVAGAYWRGNSDNAMMQRIYGTAWFDKKDLKNYLQMREEAKERDHRKLGKELDLFMISQEVGQGLPFWLPNGATIRRELERYIVNKELVSGYQHVYTPPLASVELYKTSGHWDHYQEDMFPTMDMGDGEEFVLRPMNCPHHIQVFKHHVHSYRELPIRIAEIGMMHRYEKSGALTGLQRVREMSLNDGHLFVTPEQIQEEFQRALQLIIDVYEDFNLTDYRFRLSLRDPQDTHKYFDNDEMWENAQTMLRAALDEMGVDYFEAEGEAAFYGPKLDIQIKTALGKEETLSTIQLDFLLPERFDLKYIGADGEDHRPVMIHRGVISTMERFTAILIENYKGAFPTWLAPHQVTLIPVSNEKHVDYAWEVAKKLRDRGVRADVDERNEKMQFKIRASQTSKIPYQLIVGDKEMEDETVNVRRYGQKETQTVSVDNFVQAILADIANKSRVEK
Complex: THR_B_5(1EVK) / Model_34(1EVK/B) = [3.2]	Download	6792.87	23.48	MINITFPDGAVREFESGVTTFEIAQSISNSLAKKALAGKFNGKLIDTTRAITEDGSIEIVTPDHEDALPILRHSATHLFAQAARRLFPDIHLGVGPAIEDGFYYDTDHTAGQISNEDLPRIEEEMQKIVKENFPSIREEVTKDEAREIFKNDPYKLELIEEHSEDEGGLTIYRQGEYVDLCRGPHVPSTGRIQIFHLLHVAGAYWRGNSDNAMMQRIYGTAWFDKKDLKNYLQMREEAKERDHRKLGKELDLFMISQEVGQGLPFWLPNGATIRRELERYIVNKELVSGYQHVYTPPLASVELYKTSGHWDHYQEDMFPTMDMGDGEEFVLRPMNCPHHIQVFKHHVHSYRELPIRIAEIGMMHRYEKSGALTGLQRVREMSLNDGHLFVTPEQIQEEFQRALQLIIDVYEDFNLTDYRFRLSLRDPQDTHKYFDNDEMWENAQTMLRAALDEMGVDYFEAEGEAAFYGPKLDIQIKTALGKEETLSTIQLDFLLPERFDLKYIGADGEDHRPVMIHRGVISTMERFTAILIENYKGAFPTWLAPHQVTLIPVSNEKHVDYAWEVAKKLRDRGVRADVDERNEKMQFKIRASQTSKIPYQLIVGDKEMEDETVNVRRYGQKETQTVSVDNFVQAILADIANKSRVEK
Consensus [pKd Mean = 5.25]	-	2277 (s=2607)	20 (s=2)	MINITFPDGAVREFESGVTTFEIAQSISNSLAKKALAGKFNGKLIDTTRAITEDGSIEIVTPDHEDALPILRHSATHLFAQAARRLFPDIHLGVGPAIEDGFYYDTDHTAGQISNEDLPRIEEEMQKIVKENFPSIREEVTKDEAREIFKNDPYKLELIEEHSEDEGGLTIYRQGEYVDLCRGPHVPSTGRIQIFHLLHVAGAYWRGNSDNAMMQRIYGTAWFDKKDLKNYLQMREEAKERDHRKLGKELDLFMISQEVGQGLPFWLPNGATIRRELERYIVNKELVSGYQHVYTPPLASVELYKTSGHWDHYQEDMFPTMDMGDGEEFVLRPMNCPHHIQVFKHHVHSYRELPIRIAEIGMMHRYEKSGALTGLQRVREMSLNDGHLFVTPEQIQEEFQRALQLIIDVYEDFNLTDYRFRLSLRDPQDTHKYFDNDEMWENAQTMLRAALDEMGVDYFEAEGEAAFYGPKLDIQIKTALGKEETLSTIQLDFLLPERFDLKYIGADGEDHRPVMIHRGVISTMERFTAILIENYKGAFPTWLAPHQVTLIPVSNEKHVDYAWEVAKKLRDRGVRADVDERNEKMQFKIRASQTSKIPYQLIVGDKEMEDETVNVRRYGQKETQTVSVDNFVQAILADIANKSRVEK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	309	CD2	6	4	2[O], 4[N],
HIS	309	CE1	4	4	4[N],
HIS	309	NE2	17	4	5[O], 8[C], 4[N],
TYR	313	CD1	3	4	3[O],
TYR	313	CZ	25	4	9[O], 3[S], 8[C], 5[N],
TYR	313	CG	2	4	2[O],
TYR	313	CE1	13	4	1[N], 2[C], 2[S], 8[O],
TYR	313	CE2	14	4	5[C], 2[S], 6[O], 1[N],
TYR	313	CD2	2	4	2[O],
PRO	333	CG	3	4	3[O],
MET	334	CE	51	4	7[N], 17[O], 3[S], 24[C],
MET	334	SD	47	4	3[S], 20[C], 17[O], 7[N],
MET	334	CG	49	4	17[O], 3[S], 22[C], 7[N],
ASN	335	OD1	9	4	2[N], 1[C], 6[O],
ASN	335	CG	22	4	8[O], 10[C], 4[N],
ASN	335	ND2	28	4	8[O], 16[C], 4[N],
CYS	336	SG	33	4	7[N], 11[O], 15[C],
PRO	337	CG	3	4	3[N],
PRO	337	CD	4	4	4[N],
HIS	339	CG	2	4	2[O],
HIS	339	CE1	4	4	4[O],
HIS	339	NE2	1	4	1[O],
HIS	339	ND1	4	4	4[O],
MET	363	SD	62	4	11[N], 2[S], 34[C], 15[O],
MET	363	CG	43	4	9[O], 27[C], 7[N],
MET	363	CE	49	4	2[S], 27[C], 12[O], 8[N],
ARG	365	CD	59	4	14[O], 28[C], 3[S], 14[N],
ARG	365	CG	33	4	16[C], 8[O], 9[N],
ARG	365	CZ	84	4	18[N], 16[O], 47[C], 3[S],
ARG	365	NE	74	4	18[N], 15[O], 38[C], 3[S],
GLU	367	OE1	24	4	8[N], 16[C],
GLU	367	CG	27	4	10[N], 17[C],
GLU	367	CD	29	4	12[N], 17[C],
GLU	367	OE2	35	4	12[N], 2[O], 21[C],
LEU	372	CG	3	4	3[N],
LEU	372	CD2	9	4	3[C], 6[N],
GLN	376	CG	3	4	2[C], 1[N],
ARG	377	CZ	15	4	11[C], 4[N],
ARG	377	CD	27	4	11[N], 16[C],
ARG	377	CG	27	4	15[C], 12[N],
ARG	377	NE	19	4	7[N], 12[C],
VAL	378	CG1	19	4	8[N], 11[C],
VAL	378	CG2	31	4	19[C], 12[N],
ARG	379	CG	6	4	5[N], 1[C],
MET	381	SD	55	4	2[S], 30[C], 11[O], 12[N],
MET	381	CG	47	4	12[N], 6[O], 29[C],
MET	381	CE	67	4	15[N], 36[C], 2[S], 14[O],
LEU	383	CD1	82	4	13[N], 43[C], 3[S], 23[O],
LEU	383	CD2	85	4	23[O], 3[S], 45[C], 14[N],
LEU	383	CG	83	4	12[N], 45[C], 3[S], 23[O],
ASP	385	CG	43	4	3[S], 21[C], 12[O], 7[N],
ASP	385	OD2	41	4	11[O], 3[S], 20[C], 7[N],
ASP	385	OD1	44	4	7[N], 12[O], 3[S], 22[C],
HIS	387	CD2	28	4	8[O], 15[C], 5[N],
HIS	387	NE2	31	4	9[O], 15[C], 7[N],
HIS	387	ND1	21	4	4[O], 13[C], 4[N],
HIS	387	CE1	30	4	7[N], 15[C], 8[O],
HIS	387	CG	19	4	4[N], 4[O], 11[C],
TYR	468	CD1	22	4	5[O], 10[C], 7[N],
TYR	468	CD2	21	4	7[N], 5[O], 9[C],
TYR	468	CE2	39	4	15[O], 14[C], 3[S], 7[N],
TYR	468	CZ	42	4	7[N], 16[O], 16[C], 3[S],
TYR	468	CG	10	4	4[N], 1[O], 5[C],
TYR	468	CE1	40	4	7[N], 15[O], 15[C], 3[S],
LYS	471	CD	34	4	12[O], 15[C], 3[S], 4[N],
LYS	471	CG	17	4	3[N], 5[C], 3[S], 6[O],
LYS	471	NZ	42	4	22[C], 3[S], 14[O], 3[N],
LYS	471	CE	35	4	12[O], 3[S], 16[C], 4[N],
ASP	473	OD1	21	4	3[N], 3[S], 7[C], 8[O],
ASP	473	CG	10	4	1[N], 1[S], 3[C], 5[O],
ASP	473	OD2	7	4	1[C], 1[S], 5[O],
GLN	475	CD	1	4	1[O],
GLN	475	NE2	1	4	1[O],
ILE	476	CG1	1	4	1[O],
GLU	484	OE1	8	4	2[N], 1[O], 5[C],
THR	485	OG1	14	4	8[C], 6[O],
THR	485	CG2	31	4	4[N], 12[O], 13[C], 2[S],
LEU	486	CG	12	4	8[C], 4[O],
LEU	486	CD2	13	4	5[O], 6[C], 2[N],
LEU	486	CD1	13	4	5[O], 6[C], 2[N],
SER	487	OG	3	4	3[O],
THR	488	CG2	67	4	32[C], 3[S], 23[O], 9[N],
THR	488	OG1	61	4	3[S], 28[C], 23[O], 7[N],
GLN	490	NE2	52	4	19[O], 3[S], 23[C], 7[N],
GLN	490	CD	54	4	19[O], 3[S], 25[C], 7[N],
GLN	490	CG	46	4	17[O], 19[C], 3[S], 7[N],
GLN	490	OE1	54	4	7[N], 19[O], 3[S], 25[C],
ASP	492	OD2	4	4	4[N],
LEU	495	CD2	1	4	1[N],
LEU	495	CD1	4	4	3[N], 1[C],
MET	515	SD	1	4	1[O],
MET	515	CG	1	4	1[O],
MET	515	CE	4	4	2[O], 2[N],
HIS	517	CD2	27	4	7[N], 5[O], 15[C],
HIS	517	CE1	31	4	7[N], 9[O], 15[C],
HIS	517	ND1	35	4	7[N], 3[S], 15[C], 10[O],
HIS	517	NE2	27	4	15[C], 5[O], 7[N],
HIS	517	CG	32	4	9[O], 1[S], 15[C], 7[N],
ARG	518	NE	3	4	1[O], 2[C],
ARG	518	CZ	2	4	1[C], 1[O],
ARG	518	CG	11	4	7[C], 4[O],
ARG	518	CD	10	4	6[C], 4[O],
ILE	521	CD1	2	4	2[O],
ILE	521	CG1	9	4	5[C], 4[O],
SER	522	OG	41	4	5[N], 8[O], 28[C],
THR	523	CG2	54	4	9[O], 1[S], 31[C], 13[N],
THR	523	OG1	57	4	12[N], 33[C], 1[S], 11[O],
GLU	525	CD	11	4	5[N], 6[C],
GLU	525	OE1	9	4	6[C], 3[N],
GLU	525	CG	10	4	5[C], 5[N],
GLU	525	OE2	17	4	10[C], 7[N],
ARG	526	CD	46	4	28[C], 6[O], 12[N],
ARG	526	CZ	42	4	8[O], 23[C], 11[N],
ARG	526	CG	38	4	10[N], 22[C], 6[O],
ARG	526	NE	42	4	12[N], 6[O], 24[C],
PHE	527	CD1	1	4	1[O],
ILE	530	CD1	1	4	1[O],
Total = 117


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