Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C2_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 C2_S1
Complex: 409_A_4(4HWO) / Model_8(4HWO/A) = [6.6]	Download	737.63	19.84	MIKITFPDGAVKEFESGTTTLAIAESISKSLAKKALAGKVNGKLVDLTRPIEEDASIEIITPDHEDALGLVRHSAAHLMAQAMRRLYPNIHFGVGPAIDSGFYYDTDNGQNQVTAEDLPAIEAEMMKIVKENLPIERRVLSKQEALEIFASDPYKVELISELPEEEVITAYQQGEFIDLCRGPHVPSTGRIQVFKLLSVAGAYWRGNSNNQMMQRVYGTAFFDKKALKEYIRLREEAKERDHRKLGKELDLFMVSPEVGSGLPFWLPKGATIRRTIERYIVDKEVSLGYQHVYTPIMGDVELYKTSGHWDHYQEDMFPPMDMGDGEMLVLRPMNCPHHMMVYKNTIHSYRELPIRIAELGMMHRYEKSGALSGLQRVREMTLNDGHTFVRPDQIKDEFKRTLELMVAVYADFNITDYRFRLSYRDPNNTDKYFDDDAMWEKAQAMLKAAMDELELDYFEAEGEAAFYGPKLDVQVKTALGTEETLSTIQLDFLLPERFDLTYVGEDGENTHRPVVIHRGIVSTMERFVAYLTEVYKGAFPTWLAPIQATIIPVSVDAHGDYAYEIKERLQMKGLRVEVDDRNEKMGYKIRASQTQKIPYQLVVGDKELEDATVNVRRYGSKETAVEDLNIFIDAMEAEVKNYSREN
Complex: TSB_A_3(3UH0) / Model_88(3UH0/A) = [6.5]	Download	903.10	17.20	MIKITFPDGAVKEFESGTTTLAIAESISKSLAKKALAGKVNGKLVDLTRPIEEDASIEIITPDHEDALGLVRHSAAHLMAQAMRRLYPNIHFGVGPAIDSGFYYDTDNGQNQVTAEDLPAIEAEMMKIVKENLPIERRVLSKQEALEIFASDPYKVELISELPEEEVITAYQQGEFIDLCRGPHVPSTGRIQVFKLLSVAGAYWRGNSNNQMMQRVYGTAFFDKKALKEYIRLREEAKERDHRKLGKELDLFMVSPEVGSGLPFWLPKGATIRRTIERYIVDKEVSLGYQHVYTPIMGDVELYKTSGHWDHYQEDMFPPMDMGDGEMLVLRPMNCPHHMMVYKNTIHSYRELPIRIAELGMMHRYEKSGALSGLQRVREMTLNDGHTFVRPDQIKDEFKRTLELMVAVYADFNITDYRFRLSYRDPNNTDKYFDDDAMWEKAQAMLKAAMDELELDYFEAEGEAAFYGPKLDVQVKTALGTEETLSTIQLDFLLPERFDLTYVGEDGENTHRPVVIHRGIVSTMERFVAYLTEVYKGAFPTWLAPIQATIIPVSVDAHGDYAYEIKERLQMKGLRVEVDDRNEKMGYKIRASQTQKIPYQLVVGDKELEDATVNVRRYGSKETAVEDLNIFIDAMEAEVKNYSREN
Complex: SSA_A_5(1FYF) / Model_6(1FYF/A) = [5.9]	Download	763.76	21.43	MIKITFPDGAVKEFESGTTTLAIAESISKSLAKKALAGKVNGKLVDLTRPIEEDASIEIITPDHEDALGLVRHSAAHLMAQAMRRLYPNIHFGVGPAIDSGFYYDTDNGQNQVTAEDLPAIEAEMMKIVKENLPIERRVLSKQEALEIFASDPYKVELISELPEEEVITAYQQGEFIDLCRGPHVPSTGRIQVFKLLSVAGAYWRGNSNNQMMQRVYGTAFFDKKALKEYIRLREEAKERDHRKLGKELDLFMVSPEVGSGLPFWLPKGATIRRTIERYIVDKEVSLGYQHVYTPIMGDVELYKTSGHWDHYQEDMFPPMDMGDGEMLVLRPMNCPHHMMVYKNTIHSYRELPIRIAELGMMHRYEKSGALSGLQRVREMTLNDGHTFVRPDQIKDEFKRTLELMVAVYADFNITDYRFRLSYRDPNNTDKYFDDDAMWEKAQAMLKAAMDELELDYFEAEGEAAFYGPKLDVQVKTALGTEETLSTIQLDFLLPERFDLTYVGEDGENTHRPVVIHRGIVSTMERFVAYLTEVYKGAFPTWLAPIQATIIPVSVDAHGDYAYEIKERLQMKGLRVEVDDRNEKMGYKIRASQTQKIPYQLVVGDKELEDATVNVRRYGSKETAVEDLNIFIDAMEAEVKNYSREN
Complex: 1B2_B_6(4HWR) / Model_36(4HWR/B) = [5.2]	Download	732.68	21.50	MIKITFPDGAVKEFESGTTTLAIAESISKSLAKKALAGKVNGKLVDLTRPIEEDASIEIITPDHEDALGLVRHSAAHLMAQAMRRLYPNIHFGVGPAIDSGFYYDTDNGQNQVTAEDLPAIEAEMMKIVKENLPIERRVLSKQEALEIFASDPYKVELISELPEEEVITAYQQGEFIDLCRGPHVPSTGRIQVFKLLSVAGAYWRGNSNNQMMQRVYGTAFFDKKALKEYIRLREEAKERDHRKLGKELDLFMVSPEVGSGLPFWLPKGATIRRTIERYIVDKEVSLGYQHVYTPIMGDVELYKTSGHWDHYQEDMFPPMDMGDGEMLVLRPMNCPHHMMVYKNTIHSYRELPIRIAELGMMHRYEKSGALSGLQRVREMTLNDGHTFVRPDQIKDEFKRTLELMVAVYADFNITDYRFRLSYRDPNNTDKYFDDDAMWEKAQAMLKAAMDELELDYFEAEGEAAFYGPKLDVQVKTALGTEETLSTIQLDFLLPERFDLTYVGEDGENTHRPVVIHRGIVSTMERFVAYLTEVYKGAFPTWLAPIQATIIPVSVDAHGDYAYEIKERLQMKGLRVEVDDRNEKMGYKIRASQTQKIPYQLVVGDKELEDATVNVRRYGSKETAVEDLNIFIDAMEAEVKNYSREN
Complex: X16_A_4(4HWP) / Model_9(4HWP/A) = [4.6]	Download	909.26	18.10	MIKITFPDGAVKEFESGTTTLAIAESISKSLAKKALAGKVNGKLVDLTRPIEEDASIEIITPDHEDALGLVRHSAAHLMAQAMRRLYPNIHFGVGPAIDSGFYYDTDNGQNQVTAEDLPAIEAEMMKIVKENLPIERRVLSKQEALEIFASDPYKVELISELPEEEVITAYQQGEFIDLCRGPHVPSTGRIQVFKLLSVAGAYWRGNSNNQMMQRVYGTAFFDKKALKEYIRLREEAKERDHRKLGKELDLFMVSPEVGSGLPFWLPKGATIRRTIERYIVDKEVSLGYQHVYTPIMGDVELYKTSGHWDHYQEDMFPPMDMGDGEMLVLRPMNCPHHMMVYKNTIHSYRELPIRIAELGMMHRYEKSGALSGLQRVREMTLNDGHTFVRPDQIKDEFKRTLELMVAVYADFNITDYRFRLSYRDPNNTDKYFDDDAMWEKAQAMLKAAMDELELDYFEAEGEAAFYGPKLDVQVKTALGTEETLSTIQLDFLLPERFDLTYVGEDGENTHRPVVIHRGIVSTMERFVAYLTEVYKGAFPTWLAPIQATIIPVSVDAHGDYAYEIKERLQMKGLRVEVDDRNEKMGYKIRASQTQKIPYQLVVGDKELEDATVNVRRYGSKETAVEDLNIFIDAMEAEVKNYSREN
Consensus [pKd Mean = 5.76]	-	809 (s=79)	19 (s=1)	MIKITFPDGAVKEFESGTTTLAIAESISKSLAKKALAGKVNGKLVDLTRPIEEDASIEIITPDHEDALGLVRHSAAHLMAQAMRRLYPNIHFGVGPAIDSGFYYDTDNGQNQVTAEDLPAIEAEMMKIVKENLPIERRVLSKQEALEIFASDPYKVELISELPEEEVITAYQQGEFIDLCRGPHVPSTGRIQVFKLLSVAGAYWRGNSNNQMMQRVYGTAFFDKKALKEYIRLREEAKERDHRKLGKELDLFMVSPEVGSGLPFWLPKGATIRRTIERYIVDKEVSLGYQHVYTPIMGDVELYKTSGHWDHYQEDMFPPMDMGDGEMLVLRPMNCPHHMMVYKNTIHSYRELPIRIAELGMMHRYEKSGALSGLQRVREMTLNDGHTFVRPDQIKDEFKRTLELMVAVYADFNITDYRFRLSYRDPNNTDKYFDDDAMWEKAQAMLKAAMDELELDYFEAEGEAAFYGPKLDVQVKTALGTEETLSTIQLDFLLPERFDLTYVGEDGENTHRPVVIHRGIVSTMERFVAYLTEVYKGAFPTWLAPIQATIIPVSVDAHGDYAYEIKERLQMKGLRVEVDDRNEKMGYKIRASQTQKIPYQLVVGDKELEDATVNVRRYGSKETAVEDLNIFIDAMEAEVKNYSREN

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
HIS	308	ND1	1	6	1[N],
HIS	308	NE2	24	6	6[O], 6[N], 12[C],
HIS	308	CD2	8	6	2[O], 6[N],
HIS	308	CE1	8	6	1[O], 6[N], 1[C],
TYR	312	CZ	53	6	5[S], 21[C], 17[O], 10[N],
TYR	312	CE1	21	6	3[S], 3[C], 12[O], 3[N],
TYR	312	CD2	4	6	4[O],
TYR	312	CD1	5	6	5[O],
TYR	312	CE2	23	6	2[N], 13[O], 5[C], 3[S],
TYR	312	CG	1	6	1[O],
ASP	315	CG	3	6	1[N], 2[C],
ASP	315	OD2	3	6	2[C], 1[N],
ASP	315	OD1	3	6	1[N], 2[C],
PRO	332	CG	4	6	4[O],
MET	333	CG	78	6	11[N], 25[O], 37[C], 5[S],
MET	333	CE	80	6	25[O], 11[N], 5[S], 39[C],
MET	333	SD	74	6	33[C], 5[S], 11[N], 25[O],
ASN	334	ND2	46	6	28[C], 12[O], 6[N],
ASN	334	CG	35	6	17[C], 6[N], 12[O],
ASN	334	OD1	11	6	4[N], 7[O],
CYS	335	SG	53	6	23[C], 2[S], 11[N], 17[O],
PRO	336	CD	8	6	2[O], 6[N],
PRO	336	CG	6	6	6[N],
HIS	338	ND1	6	6	6[O],
HIS	338	CE1	6	6	6[O],
HIS	338	CG	4	6	4[O],
HIS	338	NE2	1	6	1[O],
MET	362	SD	108	6	4[S], 66[C], 22[O], 16[N],
MET	362	CG	75	6	51[C], 11[N], 13[O],
MET	362	CE	95	6	4[S], 57[C], 19[O], 15[N],
ARG	364	CZ	136	6	82[C], 5[S], 26[N], 23[O],
ARG	364	CG	66	6	37[C], 16[N], 13[O],
ARG	364	CD	108	6	59[C], 5[S], 23[N], 21[O],
ARG	364	NE	127	6	73[C], 5[S], 28[N], 21[O],
GLU	366	CG	45	6	29[C], 16[N],
GLU	366	OE1	39	6	13[N], 26[C],
GLU	366	OE2	55	6	36[C], 18[N], 1[O],
GLU	366	CD	48	6	18[N], 30[C],
LEU	371	CD2	19	6	9[C], 10[N],
LEU	371	CG	5	6	4[N], 1[C],
GLN	375	CD	1	6	1[C],
GLN	375	CG	17	6	8[C], 8[N], 1[O],
ARG	376	NE	48	6	32[C], 16[N],
ARG	376	CZ	42	6	27[C], 15[N],
ARG	376	CD	47	6	29[C], 18[N],
ARG	376	CG	51	6	18[N], 33[C],
VAL	377	CG1	32	6	13[N], 19[C],
VAL	377	CG2	54	6	36[C], 18[N],
ARG	378	NE	1	6	1[C],
ARG	378	CD	2	6	1[C], 1[N],
ARG	378	CG	16	6	6[C], 10[N],
MET	380	CE	100	6	62[C], 2[S], 21[N], 15[O],
MET	380	SD	88	6	12[O], 18[N], 2[S], 56[C],
MET	380	CG	79	6	55[C], 18[N], 6[O],
LEU	382	CG	128	6	17[N], 31[O], 75[C], 5[S],
LEU	382	CD2	128	6	74[C], 5[S], 18[N], 31[O],
LEU	382	CD1	133	6	5[S], 76[C], 31[O], 21[N],
ASP	384	CG	67	6	16[O], 11[N], 3[S], 37[C],
ASP	384	OD1	71	6	16[O], 11[N], 5[S], 39[C],
ASP	384	OD2	63	6	3[S], 34[C], 15[O], 11[N],
HIS	386	CG	29	6	17[C], 6[N], 6[O],
HIS	386	CD2	41	6	6[N], 12[O], 23[C],
HIS	386	ND1	31	6	19[C], 6[N], 6[O],
HIS	386	CE1	45	6	23[C], 12[O], 10[N],
HIS	386	NE2	47	6	11[N], 13[O], 23[C],
PHE	466	CE2	1	6	1[N],
TYR	467	CG	19	6	10[C], 1[O], 8[N],
TYR	467	CZ	66	6	5[S], 26[C], 24[O], 11[N],
TYR	467	CD2	34	6	8[O], 11[N], 15[C],
TYR	467	CD1	38	6	16[C], 11[O], 11[N],
TYR	467	CE1	62	6	5[S], 23[C], 23[O], 11[N],
TYR	467	CE2	61	6	22[O], 11[N], 5[S], 23[C],
LYS	470	CD	57	6	5[N], 19[O], 28[C], 5[S],
LYS	470	CE	67	6	19[O], 6[N], 5[S], 37[C],
LYS	470	CG	36	6	16[C], 5[S], 5[N], 10[O],
LYS	470	NZ	77	6	20[O], 5[N], 5[S], 47[C],
ASP	472	OD1	38	6	13[O], 5[N], 5[S], 15[C],
ASP	472	OD2	8	6	7[O], 1[S],
ASP	472	CG	10	6	1[S], 2[C], 7[O],
GLN	474	CD	1	6	1[O],
GLN	474	NE2	1	6	1[O],
VAL	475	CG2	1	6	1[O],
GLU	483	CD	2	6	1[N], 1[C],
GLU	483	OE2	2	6	1[N], 1[C],
GLU	483	OE1	23	6	6[N], 2[O], 15[C],
THR	484	OG1	41	6	9[O], 3[S], 29[C],
THR	484	CG2	70	6	18[O], 7[N], 5[S], 40[C],
LEU	485	CG	12	6	8[C], 4[O],
LEU	485	CD2	12	6	5[C], 2[N], 5[O],
LEU	485	CD1	15	6	9[C], 4[O], 2[N],
SER	486	OG	3	6	3[O],
THR	487	CG2	104	6	31[O], 13[N], 5[S], 55[C],
THR	487	OG1	92	6	5[S], 48[C], 31[O], 8[N],
GLN	489	CG	72	6	25[O], 11[N], 5[S], 31[C],
GLN	489	NE2	84	6	5[S], 41[C], 27[O], 11[N],
GLN	489	CD	84	6	27[O], 11[N], 5[S], 41[C],
GLN	489	OE1	86	6	11[N], 27[O], 43[C], 5[S],
ASP	491	OD2	5	6	5[N],
LEU	494	CD1	7	6	5[N], 2[C],
LEU	494	CD2	1	6	1[N],
VAL	515	CG1	6	6	6[O],
HIS	517	CE1	47	6	23[C], 11[N], 13[O],
HIS	517	CD2	42	6	23[C], 11[N], 8[O],
HIS	517	ND1	55	6	4[S], 23[C], 17[O], 11[N],
HIS	517	CG	49	6	23[C], 2[S], 11[N], 13[O],
HIS	517	NE2	40	6	10[N], 7[O], 23[C],
ARG	518	CZ	1	6	1[C],
ARG	518	NE	4	6	3[C], 1[O],
ARG	518	CD	17	6	11[C], 6[O],
ARG	518	CG	17	6	6[O], 11[C],
VAL	521	CG2	10	6	6[C], 4[O],
SER	522	OG	79	6	10[N], 11[O], 56[C], 2[S],
THR	523	CG2	89	6	2[S], 58[C], 10[O], 19[N],
THR	523	OG1	94	6	3[S], 61[C], 12[O], 18[N],
GLU	525	OE1	14	6	5[N], 1[O], 8[C],
GLU	525	CD	23	6	9[N], 14[C],
GLU	525	OE2	32	6	22[C], 10[N],
GLU	525	CG	21	6	12[C], 9[N],
ARG	526	CG	63	6	44[C], 13[N], 6[O],
ARG	526	CD	75	6	18[N], 6[O], 51[C],
ARG	526	NE	78	6	54[C], 6[O], 18[N],
ARG	526	CZ	88	6	62[C], 18[N], 8[O],
PHE	527	CD1	1	6	1[O],
Total = 123


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