Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: OAN_A_2(4AZ6) / Model_6(4AZ6/A) = [6.1]	Download	1187.45	8.45	MKHEKQQRFSIRKYAVGAASVLIGFAFQAQTVAADGVTPTTTENQPTIHTVSDSPQSSENRTEETPKAELQPEAPKTVETETPATDKVASLPKTEEKPQEEVSSTPSDKAEVVTPTSAEKETANKKEEEASPKKEEAKEVDSKESNTDKTDKDKPAKKDEAKAEADKPETETGKERAATVNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWCYVLGRNADGQGWYNLDQGLNGIKNTPITSVPKTEGADIPIIGGMVAAWADTPSARYSPSHLFKLMRHFANANAEYFAADYESAEQALNEVPKDLNRYTAESVAAVKEAEKAIRSLDSNLSRAQQDTIDQAIAKLQETVNNLTLTPEAQKEEEAKREVEKLAKNKVISIDAGRKYFTLDQLKRIVDKASELGYSDVHLLLGNDGLRFLLNDMTITANGKTYASDDVKKAIIEGTKAYYDDPNGTALTQAEVTELIEYAKSKDIGLIPAINSPGHMDAMLVAMEKLGIKNPQAHFDKVSKTTMDLKNEEAMNFVKALIGKYMDFFAGKTKIFNFGTDEYANDATSAQGWYYLKWYQLYGKFAEYANTLAAMAKERGLQPMAFNDGFYYEDKDDVQFDKDVLISYWSKGWWGYNLASPQYLASKGYKFLNTNGDWYYVIGNHKQDEAYPLSKAVENSGKVPFNQLASTKYPEVDLPTVGSMLSIWADRPSAEYKEEEIFELMTAFADHNKDYFRANYNALREELAKIPTNLEGYSKESLEALDAAKTALNYNLNRNKQAELDTLVANLKAALQGLKPAATHSGSLDENEVAANVETRPELITRTEEIPFEVIKKENPNLPAGQENIITAGVKGERTHYISVLTENGKTTETVLDSQVTKEVINQVVEVGSPVTHKGDESGLAPTTEVKPRLDIQEEEIPFTTVTRENPLLLKGKTQVITKGVNGHRSNFYSVSTSADGKEVKTLVNSVVAQEAVTQIVEVGTMVTHVGDENGQAAIAEEKPKLEIPSQPAPSTAPAEESKALPQDPAPVVTEKKLPETGTHDSAELVVAGLMSTLAAYGLTKRKED
Complex: NGW_A_2(4AZ5) / Model_4(4AZ5/A) = [4.5]	Download	429.00	9.37	MKHEKQQRFSIRKYAVGAASVLIGFAFQAQTVAADGVTPTTTENQPTIHTVSDSPQSSENRTEETPKAELQPEAPKTVETETPATDKVASLPKTEEKPQEEVSSTPSDKAEVVTPTSAEKETANKKEEEASPKKEEAKEVDSKESNTDKTDKDKPAKKDEAKAEADKPETETGKERAATVNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWCYVLGRNADGQGWYNLDQGLNGIKNTPITSVPKTEGADIPIIGGMVAAWADTPSARYSPSHLFKLMRHFANANAEYFAADYESAEQALNEVPKDLNRYTAESVAAVKEAEKAIRSLDSNLSRAQQDTIDQAIAKLQETVNNLTLTPEAQKEEEAKREVEKLAKNKVISIDAGRKYFTLDQLKRIVDKASELGYSDVHLLLGNDGLRFLLNDMTITANGKTYASDDVKKAIIEGTKAYYDDPNGTALTQAEVTELIEYAKSKDIGLIPAINSPGHMDAMLVAMEKLGIKNPQAHFDKVSKTTMDLKNEEAMNFVKALIGKYMDFFAGKTKIFNFGTDEYANDATSAQGWYYLKWYQLYGKFAEYANTLAAMAKERGLQPMAFNDGFYYEDKDDVQFDKDVLISYWSKGWWGYNLASPQYLASKGYKFLNTNGDWYYVIGNHKQDEAYPLSKAVENSGKVPFNQLASTKYPEVDLPTVGSMLSIWADRPSAEYKEEEIFELMTAFADHNKDYFRANYNALREELAKIPTNLEGYSKESLEALDAAKTALNYNLNRNKQAELDTLVANLKAALQGLKPAATHSGSLDENEVAANVETRPELITRTEEIPFEVIKKENPNLPAGQENIITAGVKGERTHYISVLTENGKTTETVLDSQVTKEVINQVVEVGSPVTHKGDESGLAPTTEVKPRLDIQEEEIPFTTVTRENPLLLKGKTQVITKGVNGHRSNFYSVSTSADGKEVKTLVNSVVAQEAVTQIVEVGTMVTHVGDENGQAAIAEEKPKLEIPSQPAPSTAPAEESKALPQDPAPVVTEKKLPETGTHDSAELVVAGLMSTLAAYGLTKRKED
Complex: LOG_A_2(4AZ7) / Model_7(4AZ7/A) = [3.9]	Download	681.50	7.47	MKHEKQQRFSIRKYAVGAASVLIGFAFQAQTVAADGVTPTTTENQPTIHTVSDSPQSSENRTEETPKAELQPEAPKTVETETPATDKVASLPKTEEKPQEEVSSTPSDKAEVVTPTSAEKETANKKEEEASPKKEEAKEVDSKESNTDKTDKDKPAKKDEAKAEADKPETETGKERAATVNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWCYVLGRNADGQGWYNLDQGLNGIKNTPITSVPKTEGADIPIIGGMVAAWADTPSARYSPSHLFKLMRHFANANAEYFAADYESAEQALNEVPKDLNRYTAESVAAVKEAEKAIRSLDSNLSRAQQDTIDQAIAKLQETVNNLTLTPEAQKEEEAKREVEKLAKNKVISIDAGRKYFTLDQLKRIVDKASELGYSDVHLLLGNDGLRFLLNDMTITANGKTYASDDVKKAIIEGTKAYYDDPNGTALTQAEVTELIEYAKSKDIGLIPAINSPGHMDAMLVAMEKLGIKNPQAHFDKVSKTTMDLKNEEAMNFVKALIGKYMDFFAGKTKIFNFGTDEYANDATSAQGWYYLKWYQLYGKFAEYANTLAAMAKERGLQPMAFNDGFYYEDKDDVQFDKDVLISYWSKGWWGYNLASPQYLASKGYKFLNTNGDWYYVIGNHKQDEAYPLSKAVENSGKVPFNQLASTKYPEVDLPTVGSMLSIWADRPSAEYKEEEIFELMTAFADHNKDYFRANYNALREELAKIPTNLEGYSKESLEALDAAKTALNYNLNRNKQAELDTLVANLKAALQGLKPAATHSGSLDENEVAANVETRPELITRTEEIPFEVIKKENPNLPAGQENIITAGVKGERTHYISVLTENGKTTETVLDSQVTKEVINQVVEVGSPVTHKGDESGLAPTTEVKPRLDIQEEEIPFTTVTRENPLLLKGKTQVITKGVNGHRSNFYSVSTSADGKEVKTLVNSVVAQEAVTQIVEVGTMVTHVGDENGQAAIAEEKPKLEIPSQPAPSTAPAEESKALPQDPAPVVTEKKLPETGTHDSAELVVAGLMSTLAAYGLTKRKED
Complex: NAG_A_3(3RPM) / Model_1(3RPM/A) = [3.7]	Download	529.27	7.95	MKHEKQQRFSIRKYAVGAASVLIGFAFQAQTVAADGVTPTTTENQPTIHTVSDSPQSSENRTEETPKAELQPEAPKTVETETPATDKVASLPKTEEKPQEEVSSTPSDKAEVVTPTSAEKETANKKEEEASPKKEEAKEVDSKESNTDKTDKDKPAKKDEAKAEADKPETETGKERAATVNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWCYVLGRNADGQGWYNLDQGLNGIKNTPITSVPKTEGADIPIIGGMVAAWADTPSARYSPSHLFKLMRHFANANAEYFAADYESAEQALNEVPKDLNRYTAESVAAVKEAEKAIRSLDSNLSRAQQDTIDQAIAKLQETVNNLTLTPEAQKEEEAKREVEKLAKNKVISIDAGRKYFTLDQLKRIVDKASELGYSDVHLLLGNDGLRFLLNDMTITANGKTYASDDVKKAIIEGTKAYYDDPNGTALTQAEVTELIEYAKSKDIGLIPAINSPGHMDAMLVAMEKLGIKNPQAHFDKVSKTTMDLKNEEAMNFVKALIGKYMDFFAGKTKIFNFGTDEYANDATSAQGWYYLKWYQLYGKFAEYANTLAAMAKERGLQPMAFNDGFYYEDKDDVQFDKDVLISYWSKGWWGYNLASPQYLASKGYKFLNTNGDWYYVIGNHKQDEAYPLSKAVENSGKVPFNQLASTKYPEVDLPTVGSMLSIWADRPSAEYKEEEIFELMTAFADHNKDYFRANYNALREELAKIPTNLEGYSKESLEALDAAKTALNYNLNRNKQAELDTLVANLKAALQGLKPAATHSGSLDENEVAANVETRPELITRTEEIPFEVIKKENPNLPAGQENIITAGVKGERTHYISVLTENGKTTETVLDSQVTKEVINQVVEVGSPVTHKGDESGLAPTTEVKPRLDIQEEEIPFTTVTRENPLLLKGKTQVITKGVNGHRSNFYSVSTSADGKEVKTLVNSVVAQEAVTQIVEVGTMVTHVGDENGQAAIAEEKPKLEIPSQPAPSTAPAEESKALPQDPAPVVTEKKLPETGTHDSAELVVAGLMSTLAAYGLTKRKED
Consensus [pKd Mean = 4.55]	-	706 (s=291)	8 (s=0)	MKHEKQQRFSIRKYAVGAASVLIGFAFQAQTVAADGVTPTTTENQPTIHTVSDSPQSSENRTEETPKAELQPEAPKTVETETPATDKVASLPKTEEKPQEEVSSTPSDKAEVVTPTSAEKETANKKEEEASPKKEEAKEVDSKESNTDKTDKDKPAKKDEAKAEADKPETETGKERAATVNEKLAKKKIVSIDAGRKYFSPEQLKEIIDKAKHYGYTDLHLLVGNDGLRFMLDDMSITANGKTYASDDVKRAIEKGTNDYYNDPNGNHLTESQMTDLINYAKDKGIGLIPTVNSPGHMDAILNAMKELGIQNPNFSYFGKKSARTVDLDNEQAVAFTKALIDKYAAYFAKKTEIFNIGLDEYANDATDAKGWSVLQADKYYPNEGYPVKGYEKFIAYANDLARIVKSHGLKPMAFNDGIYYNSDTSFGSFDKDIIVSMWTGGWGGYDVASSKLLAEKGHQILNTNDAWCYVLGRNADGQGWYNLDQGLNGIKNTPITSVPKTEGADIPIIGGMVAAWADTPSARYSPSHLFKLMRHFANANAEYFAADYESAEQALNEVPKDLNRYTAESVAAVKEAEKAIRSLDSNLSRAQQDTIDQAIAKLQETVNNLTLTPEAQKEEEAKREVEKLAKNKVISIDAGRKYFTLDQLKRIVDKASELGYSDVHLLLGNDGLRFLLNDMTITANGKTYASDDVKKAIIEGTKAYYDDPNGTALTQAEVTELIEYAKSKDIGLIPAINSPGHMDAMLVAMEKLGIKNPQAHFDKVSKTTMDLKNEEAMNFVKALIGKYMDFFAGKTKIFNFGTDEYANDATSAQGWYYLKWYQLYGKFAEYANTLAAMAKERGLQPMAFNDGFYYEDKDDVQFDKDVLISYWSKGWWGYNLASPQYLASKGYKFLNTNGDWYYVIGNHKQDEAYPLSKAVENSGKVPFNQLASTKYPEVDLPTVGSMLSIWADRPSAEYKEEEIFELMTAFADHNKDYFRANYNALREELAKIPTNLEGYSKESLEALDAAKTALNYNLNRNKQAELDTLVANLKAALQGLKPAATHSGSLDENEVAANVETRPELITRTEEIPFEVIKKENPNLPAGQENIITAGVKGERTHYISVLTENGKTTETVLDSQVTKEVINQVVEVGSPVTHKGDESGLAPTTEVKPRLDIQEEEIPFTTVTRENPLLLKGKTQVITKGVNGHRSNFYSVSTSADGKEVKTLVNSVVAQEAVTQIVEVGTMVTHVGDENGQAAIAEEKPKLEIPSQPAPSTAPAEESKALPQDPAPVVTEKKLPETGTHDSAELVVAGLMSTLAAYGLTKRKED

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	193	OD1	16	4	8[C], 8[O],
ASP	193	OD2	32	4	12[O], 20[C],
ASP	193	CG	20	4	12[C], 8[O],
ARG	196	CG	16	4	8[O], 8[C],
ARG	196	CZ	55	4	6[N], 28[C], 20[O], 1[S],
ARG	196	CD	26	4	15[C], 11[O],
ARG	196	NE	42	4	4[N], 23[C], 15[O],
LEU	222	CD2	28	4	4[N], 13[C], 10[O], 1[S],
LEU	222	CD1	10	4	6[O], 4[C],
LEU	222	CG	3	4	1[C], 2[O],
ASN	225	OD1	46	4	1[S], 28[C], 13[O], 4[N],
ASN	225	ND2	39	4	10[O], 24[C], 1[S], 4[N],
ASN	225	CG	34	4	4[N], 10[O], 20[C],
ASP	226	OD1	15	4	8[C], 7[O],
ASP	226	OD2	16	4	8[O], 8[C],
ASP	226	CG	10	4	7[O], 3[C],
ASN	293	OD1	4	4	3[C], 1[N],
ASN	293	CG	12	4	4[N], 4[C], 4[O],
ASN	293	ND2	26	4	4[N], 7[O], 15[C],
HIS	297	CE1	58	4	6[N], 29[C], 22[O], 1[S],
HIS	297	CD2	47	4	6[N], 26[C], 14[O], 1[S],
HIS	297	ND1	44	4	12[O], 26[C], 6[N],
HIS	297	CG	36	4	5[N], 9[O], 22[C],
HIS	297	NE2	54	4	19[O], 28[C], 1[S], 6[N],
ARG	324	CZ	3	4	3[O],
ARG	324	CD	3	4	3[O],
ARG	324	NE	3	4	3[O],
ASN	356	ND2	2	4	2[C],
ASN	356	OD1	1	4	1[C],
ASP	360	CG	46	4	6[N], 1[S], 13[O], 26[C],
ASP	360	OD1	35	4	6[N], 1[S], 7[O], 21[C],
ASP	360	OD2	54	4	19[O], 28[C], 1[S], 6[N],
GLU	361	OE1	55	4	7[N], 28[C], 19[O], 1[S],
GLU	361	CG	46	4	7[N], 25[C], 13[O], 1[S],
GLU	361	OE2	57	4	6[N], 1[S], 31[C], 19[O],
GLU	361	CD	56	4	7[N], 29[C], 19[O], 1[S],
ASN	364	ND2	27	4	9[O], 12[C], 6[N],
ASN	364	OD1	11	4	5[O], 5[C], 1[N],
ASN	364	CG	18	4	5[O], 8[C], 5[N],
TRP	372	NE1	1	4	1[C],
TRP	372	CZ2	1	4	1[C],
TRP	372	CE2	1	4	1[C],
PHE	415	CE2	31	4	4[N], 19[C], 7[O], 1[S],
PHE	415	CD2	30	4	8[O], 17[C], 1[S], 4[N],
PHE	415	CZ	29	4	7[O], 17[C], 1[S], 4[N],
PHE	415	CE1	28	4	1[S], 17[C], 6[O], 4[N],
PHE	415	CD1	25	4	1[S], 17[C], 3[O], 4[N],
PHE	415	CG	29	4	7[O], 17[C], 1[S], 4[N],
ASN	416	CG	2	4	2[C],
ASN	416	OD1	8	4	1[S], 1[O], 6[C],
ASP	417	OD2	24	4	6[N], 3[O], 15[C],
ASP	417	OD1	26	4	6[N], 15[C], 4[O], 1[S],
ASP	417	CG	25	4	5[O], 13[C], 1[S], 6[N],
SER	437	OG	8	4	1[S], 2[O], 5[C],
TRP	439	CD1	37	4	1[S], 20[C], 10[O], 6[N],
TRP	439	CD2	57	4	7[N], 1[S], 15[O], 34[C],
TRP	439	CZ3	69	4	23[O], 38[C], 1[S], 7[N],
TRP	439	CE2	54	4	1[S], 31[C], 15[O], 7[N],
TRP	439	CG	43	4	1[S], 24[C], 11[O], 7[N],
TRP	439	NE1	42	4	1[S], 21[C], 13[O], 7[N],
TRP	439	CE3	62	4	19[O], 35[C], 1[S], 7[N],
TRP	439	CZ2	60	4	7[N], 36[C], 16[O], 1[S],
THR	440	OG1	16	4	8[C], 4[O], 1[S], 3[N],
THR	440	CG2	27	4	7[N], 12[C], 7[O], 1[S],
TRP	443	CE3	13	4	3[N], 7[C], 3[O],
TRP	443	CZ3	27	4	9[O], 13[C], 5[N],
TRP	443	CG	9	4	1[N], 7[C], 1[O],
TRP	443	CD1	9	4	1[N], 1[O], 7[C],
TRP	443	CD2	13	4	3[N], 7[C], 3[O],
TRP	443	NE1	9	4	7[C], 1[O], 1[N],
TRP	443	CZ2	17	4	4[O], 10[C], 3[N],
TRP	443	CE2	13	4	3[N], 3[O], 7[C],
TYR	446	CZ	9	4	2[O], 5[C], 2[N],
TYR	446	CD2	7	4	5[C], 2[O],
TYR	446	CG	3	4	2[C], 1[O],
TYR	446	CD1	3	4	1[O], 2[C],
TYR	446	CE2	11	4	3[O], 6[C], 2[N],
TYR	446	CE1	6	4	2[O], 4[C],
THR	464	CG2	9	4	1[S], 5[C], 3[O],
ASP	466	CG	29	4	3[N], 1[S], 15[C], 10[O],
ASP	466	OD2	38	4	1[S], 21[C], 13[O], 3[N],
ASP	466	OD1	9	4	1[S], 3[O], 4[C], 1[N],
CYS	469	SG	53	4	5[N], 1[S], 30[C], 17[O],
VAL	471	CG1	20	4	8[O], 12[C],
VAL	471	CG2	39	4	16[O], 23[C],
ARG	474	NE	8	4	4[O], 4[C],
ARG	474	CD	7	4	3[C], 4[O],
ARG	474	CZ	8	4	4[O], 4[C],
TRP	481	CE3	4	4	4[C],
TRP	481	CZ3	3	4	3[C],
TRP	481	CD2	7	4	1[N], 6[C],
TRP	481	CD1	30	4	3[N], 11[O], 16[C],
TRP	481	CE2	9	4	1[O], 7[C], 1[N],
TRP	481	CG	19	4	1[N], 7[O], 11[C],
TRP	481	CZ2	7	4	1[N], 6[C],
TRP	481	NE1	23	4	11[O], 11[C], 1[N],
TYR	482	CE2	66	4	7[N], 35[C], 23[O], 1[S],
TYR	482	CZ	60	4	18[O], 34[C], 1[S], 7[N],
TYR	482	CD1	37	4	1[S], 20[C], 13[O], 3[N],
TYR	482	CG	42	4	3[N], 1[S], 20[C], 18[O],
TYR	482	CE1	42	4	24[C], 14[O], 1[S], 3[N],
TYR	482	CD2	55	4	4[N], 32[C], 18[O], 1[S],
GLN	486	NE2	2	4	2[C],
TRP	517	CE2	60	4	1[S], 31[C], 22[O], 6[N],
TRP	517	NE1	58	4	21[O], 30[C], 1[S], 6[N],
TRP	517	CZ2	60	4	22[O], 31[C], 1[S], 6[N],
TRP	517	CD1	57	4	1[S], 29[C], 21[O], 6[N],
TRP	517	CE3	59	4	21[O], 31[C], 1[S], 6[N],
TRP	517	CD2	59	4	1[S], 30[C], 22[O], 6[N],
TRP	517	CZ3	58	4	6[N], 1[S], 20[O], 31[C],
TRP	517	CG	57	4	6[N], 1[S], 21[O], 29[C],
ASP	519	OD2	59	4	23[O], 28[C], 1[S], 7[N],
ASP	519	CG	53	4	6[N], 1[S], 21[O], 25[C],
ASP	519	OD1	55	4	21[O], 27[C], 1[S], 6[N],
Total = 114


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