Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C1_S1
Complex: MNT_C_8(4LJ7) / Model_24(4LJ7/C) = [8.3]	Download	1213.99	21.37	MEELFTERAQAVLEIAQEEAKRLKHQSVSSEHVLLALVVEQNGIAGKVLREMDLNETEIYEEIEHLIGYGGIRSYPKGVFLPYSPRMKQVFALASSEVKKTGSQKVGTEHILMSLLKDESIMATRIMINLGISLSKARQVLKQKMGLAGDSAGKGMNRRRNVNVQDKRQTPQGTPTLDSLARDLTKLAKENKLDPVVGRSREVKRLIQILSRRTKNNPVLVGEPGVGKTAIAEGLAQKIILGEVPEDMQEKRLMMLDMGSLVAGTKYRGEFEDRMKKVIDEIYNDGQVILFIDELHTLIGAGGAEGAIDASNILKPALARGELQTIGATTLDEYQKYIEKDSALERRFARIQVDEPTPEEAEVILQGLRTRYEEHHGVEITDEAVRAAVNLSVRYITSRQLPDKAIDLIDESAAKVRLDQTDHLTKSTVIKLEIDELVQEKEAAIQKQDFENAAQLRRQEKALRKKLQKVSAIEAKQEQGYSDRVTEEDVATVVSEWTGVPLQQLEKKESERLLELEGLLHERVVGQDEAVKAVSRAIRRARSGLKDPDRPIGSFMFLGPTGVGKTELAKALSEVMFGSEDALIRVDMSEFMEKYSTSRLIGSPPGYVGYDEGGQLTEKIRQKPYSVILLDEVEKAHPDVFNLLLQVLDDGHLTDSKGRKVDFRNTIMIMTSNIGATQIREEKNVGFNVQDVTKDHKAMQKRILEELKKAFRPEFLNRIDETVVFHSLSKDEIHTIVQIMSKAIIKRLKEQDIQVKITPSAIDVIGKAGFDPEYGARPIRRALQKEIEDRLSEALLGGEIRLGDHVTVGASKGKITLNVRGPKKETVGSL
Complex: ACP_A_2(4LJA) / Model_14(4LJA/A) = [7.2]	Download	1313.12	15.04	MEELFTERAQAVLEIAQEEAKRLKHQSVSSEHVLLALVVEQNGIAGKVLREMDLNETEIYEEIEHLIGYGGIRSYPKGVFLPYSPRMKQVFALASSEVKKTGSQKVGTEHILMSLLKDESIMATRIMINLGISLSKARQVLKQKMGLAGDSAGKGMNRRRNVNVQDKRQTPQGTPTLDSLARDLTKLAKENKLDPVVGRSREVKRLIQILSRRTKNNPVLVGEPGVGKTAIAEGLAQKIILGEVPEDMQEKRLMMLDMGSLVAGTKYRGEFEDRMKKVIDEIYNDGQVILFIDELHTLIGAGGAEGAIDASNILKPALARGELQTIGATTLDEYQKYIEKDSALERRFARIQVDEPTPEEAEVILQGLRTRYEEHHGVEITDEAVRAAVNLSVRYITSRQLPDKAIDLIDESAAKVRLDQTDHLTKSTVIKLEIDELVQEKEAAIQKQDFENAAQLRRQEKALRKKLQKVSAIEAKQEQGYSDRVTEEDVATVVSEWTGVPLQQLEKKESERLLELEGLLHERVVGQDEAVKAVSRAIRRARSGLKDPDRPIGSFMFLGPTGVGKTELAKALSEVMFGSEDALIRVDMSEFMEKYSTSRLIGSPPGYVGYDEGGQLTEKIRQKPYSVILLDEVEKAHPDVFNLLLQVLDDGHLTDSKGRKVDFRNTIMIMTSNIGATQIREEKNVGFNVQDVTKDHKAMQKRILEELKKAFRPEFLNRIDETVVFHSLSKDEIHTIVQIMSKAIIKRLKEQDIQVKITPSAIDVIGKAGFDPEYGARPIRRALQKEIEDRLSEALLGGEIRLGDHVTVGASKGKITLNVRGPKKETVGSL
Complex: ADP_A_4(4FCV) / Model_78(4FCV/A) = [6.8]	Download	981.09	21.62	MEELFTERAQAVLEIAQEEAKRLKHQSVSSEHVLLALVVEQNGIAGKVLREMDLNETEIYEEIEHLIGYGGIRSYPKGVFLPYSPRMKQVFALASSEVKKTGSQKVGTEHILMSLLKDESIMATRIMINLGISLSKARQVLKQKMGLAGDSAGKGMNRRRNVNVQDKRQTPQGTPTLDSLARDLTKLAKENKLDPVVGRSREVKRLIQILSRRTKNNPVLVGEPGVGKTAIAEGLAQKIILGEVPEDMQEKRLMMLDMGSLVAGTKYRGEFEDRMKKVIDEIYNDGQVILFIDELHTLIGAGGAEGAIDASNILKPALARGELQTIGATTLDEYQKYIEKDSALERRFARIQVDEPTPEEAEVILQGLRTRYEEHHGVEITDEAVRAAVNLSVRYITSRQLPDKAIDLIDESAAKVRLDQTDHLTKSTVIKLEIDELVQEKEAAIQKQDFENAAQLRRQEKALRKKLQKVSAIEAKQEQGYSDRVTEEDVATVVSEWTGVPLQQLEKKESERLLELEGLLHERVVGQDEAVKAVSRAIRRARSGLKDPDRPIGSFMFLGPTGVGKTELAKALSEVMFGSEDALIRVDMSEFMEKYSTSRLIGSPPGYVGYDEGGQLTEKIRQKPYSVILLDEVEKAHPDVFNLLLQVLDDGHLTDSKGRKVDFRNTIMIMTSNIGATQIREEKNVGFNVQDVTKDHKAMQKRILEELKKAFRPEFLNRIDETVVFHSLSKDEIHTIVQIMSKAIIKRLKEQDIQVKITPSAIDVIGKAGFDPEYGARPIRRALQKEIEDRLSEALLGGEIRLGDHVTVGASKGKITLNVRGPKKETVGSL
Consensus [pKd Mean = 7.43]	-	1169 (s=139)	19 (s=3)	MEELFTERAQAVLEIAQEEAKRLKHQSVSSEHVLLALVVEQNGIAGKVLREMDLNETEIYEEIEHLIGYGGIRSYPKGVFLPYSPRMKQVFALASSEVKKTGSQKVGTEHILMSLLKDESIMATRIMINLGISLSKARQVLKQKMGLAGDSAGKGMNRRRNVNVQDKRQTPQGTPTLDSLARDLTKLAKENKLDPVVGRSREVKRLIQILSRRTKNNPVLVGEPGVGKTAIAEGLAQKIILGEVPEDMQEKRLMMLDMGSLVAGTKYRGEFEDRMKKVIDEIYNDGQVILFIDELHTLIGAGGAEGAIDASNILKPALARGELQTIGATTLDEYQKYIEKDSALERRFARIQVDEPTPEEAEVILQGLRTRYEEHHGVEITDEAVRAAVNLSVRYITSRQLPDKAIDLIDESAAKVRLDQTDHLTKSTVIKLEIDELVQEKEAAIQKQDFENAAQLRRQEKALRKKLQKVSAIEAKQEQGYSDRVTEEDVATVVSEWTGVPLQQLEKKESERLLELEGLLHERVVGQDEAVKAVSRAIRRARSGLKDPDRPIGSFMFLGPTGVGKTELAKALSEVMFGSEDALIRVDMSEFMEKYSTSRLIGSPPGYVGYDEGGQLTEKIRQKPYSVILLDEVEKAHPDVFNLLLQVLDDGHLTDSKGRKVDFRNTIMIMTSNIGATQIREEKNVGFNVQDVTKDHKAMQKRILEELKKAFRPEFLNRIDETVVFHSLSKDEIHTIVQIMSKAIIKRLKEQDIQVKITPSAIDVIGKAGFDPEYGARPIRRALQKEIEDRLSEALLGGEIRLGDHVTVGASKGKITLNVRGPKKETVGSL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	521	ND1	7	3	1[C], 6[N],
HIS	521	CE1	2	3	2[N],
ARG	523	CZ	1	3	1[O],
ARG	523	NE	7	3	3[C], 2[O], 2[N],
ARG	523	CG	7	3	4[N], 3[C],
VAL	524	CG1	32	3	15[N], 2[O], 15[C],
VAL	524	CG2	37	3	17[C], 5[O], 15[N],
VAL	525	CG1	25	3	12[C], 13[N],
VAL	525	CG2	28	3	15[N], 13[C],
GLN	527	NE2	25	3	13[C], 3[O], 9[N],
GLN	527	CD	16	3	9[N], 7[C],
GLN	527	CG	23	3	9[N], 14[C],
GLN	527	OE1	8	3	5[N], 3[C],
VAL	531	CG2	1	3	1[N],
PHE	557	CD1	2	3	2[O],
PHE	557	CE1	1	3	1[O],
PHE	557	CD2	3	3	3[O],
PRO	560	CD	1	3	1[O],
PRO	560	CG	2	3	2[O],
THR	561	OG1	24	3	17[O], 5[P], 2[C],
THR	561	CG2	26	3	18[O], 2[C], 6[P],
VAL	563	CG1	43	3	6[P], 13[C], 15[O], 9[N],
VAL	563	CG2	43	3	17[O], 9[N], 11[C], 6[P],
LYS	565	CE	18	3	4[P], 1[C], 13[O],
LYS	565	CG	30	3	7[P], 1[C], 22[O],
LYS	565	CD	25	3	17[O], 1[C], 7[P],
LYS	565	NZ	13	3	10[O], 3[P],
THR	566	CG2	53	3	1[N], 30[O], 7[P], 15[C],
THR	566	OG1	40	3	9[C], 7[P], 24[O],
GLU	567	CG	77	3	4[P], 33[C], 25[O], 15[N],
GLU	567	OE2	70	3	14[N], 18[O], 3[P], 35[C],
GLU	567	OE1	80	3	4[P], 38[C], 24[O], 14[N],
GLU	567	CD	77	3	3[P], 36[C], 22[O], 16[N],
LYS	570	CG	6	3	5[O], 1[N],
LYS	570	NZ	38	3	1[N], 15[O], 4[P], 18[C],
LYS	570	CE	25	3	3[P], 10[C], 11[O], 1[N],
LYS	570	CD	28	3	3[P], 11[C], 13[O], 1[N],
GLU	580	OE1	4	3	2[C], 1[O], 1[N],
GLU	580	CD	2	3	1[N], 1[C],
GLU	580	OE2	3	3	2[C], 1[N],
ARG	585	CZ	11	3	8[O], 1[C], 2[P],
ARG	585	NE	8	3	5[O], 2[P], 1[C],
ARG	585	CG	1	3	1[O],
ARG	585	CD	4	3	3[O], 1[P],
ASP	587	OD2	1	3	1[O],
LEU	629	CD2	13	3	9[O], 4[P],
LEU	629	CG	4	3	4[O],
LEU	629	CD1	4	3	4[O],
ASP	631	CG	15	3	1[C], 4[P], 10[O],
ASP	631	OD2	18	3	5[P], 1[C], 12[O],
ASP	631	OD1	15	3	11[O], 1[C], 3[P],
GLU	632	CG	4	3	1[P], 3[O],
GLU	632	OE2	4	3	1[P], 3[O],
GLU	632	OE1	1	3	1[O],
GLU	632	CD	4	3	1[P], 3[O],
THR	671	CG2	14	3	10[O], 4[P],
THR	671	OG1	13	3	3[P], 1[C], 9[O],
ASN	673	OD1	1	3	1[O],
ASN	673	ND2	2	3	2[O],
ASN	673	CG	1	3	1[O],
PHE	725	CG	9	3	1[P], 5[O], 3[N],
PHE	725	CZ	10	3	3[N], 6[O], 1[P],
PHE	725	CE1	21	3	3[P], 4[C], 6[N], 8[O],
PHE	725	CE2	10	3	2[C], 1[P], 5[O], 2[N],
PHE	725	CD2	9	3	2[C], 1[P], 4[O], 2[N],
PHE	725	CD1	18	3	3[P], 4[C], 4[N], 7[O],
LEU	728	CG	32	3	15[N], 17[C],
LEU	728	CD1	43	3	22[C], 6[O], 15[N],
LEU	728	CD2	31	3	15[N], 16[C],
GLU	732	OE2	3	3	3[N],
GLU	732	CG	5	3	2[C], 3[N],
GLU	732	OE1	13	3	5[C], 8[N],
GLU	732	CD	5	3	3[N], 2[C],
ILE	733	CG1	1	3	1[N],
THR	735	CG2	6	3	3[N], 3[C],
ILE	736	CD1	50	3	28[C], 15[N], 7[O],
ILE	736	CG1	45	3	25[C], 15[N], 5[O],
ILE	736	CG2	58	3	11[O], 15[N], 32[C],
ILE	739	CD1	32	3	16[C], 4[O], 12[N],
ILE	739	CG1	20	3	10[C], 3[O], 7[N],
ILE	739	CG2	18	3	6[N], 2[O], 10[C],
MET	740	CG	38	3	25[C], 9[O], 4[N],
MET	740	SD	49	3	31[C], 10[O], 8[N],
MET	740	CE	63	3	13[N], 13[O], 36[C], 1[P],
PHE	770	CE1	7	3	3[N], 4[C],
PHE	770	CD1	9	3	3[C], 2[O], 4[N],
TYR	774	CD2	1	3	1[O],
ARG	777	CG	62	3	20[C], 7[P], 5[N], 30[O],
ARG	777	CZ	35	3	6[P], 7[C], 22[O],
ARG	777	CD	48	3	29[O], 12[C], 7[P],
ARG	777	NE	45	3	7[P], 11[C], 27[O],
PRO	778	CD	10	3	6[C], 4[O],
ILE	779	CD1	44	3	9[N], 10[O], 25[C],
ILE	779	CG2	21	3	12[C], 3[N], 6[O],
ILE	779	CG1	27	3	5[O], 4[N], 18[C],
ARG	780	NE	12	3	3[O], 1[N], 8[C],
ARG	780	CD	15	3	10[C], 1[N], 4[O],
ARG	780	CZ	6	3	6[C],
ARG	780	CG	25	3	17[C], 1[N], 7[O],
LEU	783	CD1	3	3	3[C],
LEU	783	CG	1	3	1[C],
GLU	788	OE2	2	3	2[C],
Total = 102


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