Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: YZ6_A_4(4FLL) / Model_80(4FLL/A) = [7.7]	Download	1200.39	10.70	MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Complex: Y02_A_4(3PKA) / Model_97(3PKA/A) = [7.4]	Download	979.10	9.36	MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Complex: Y10_A_4(3PKD) / Model_94(3PKD/A) = [7.4]	Download	889.90	9.36	MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Complex: Y08_A_4(3PKC) / Model_95(3PKC/A) = [6.4]	Download	987.12	12.73	MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Complex: U16_A_5(2GG9) / Model_49(2GG9/A) = [5.8]	Download	1245.34	6.35	MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ
Consensus [pKd Mean = 6.94]	-	1060 (s=137)	9 (s=2)	MRIAGRLAAEVLDMIKPHIKAGVSTLELDTICRNHIENVQHAIPACVGYGGAPGRPAFQHSICTSVNHVVCHGIPSENKILKNGDILNIDVTVIKDGYHGDTNMMYIVGGETSILANRLCKVAQEAMYRGMATVRDGSYLGDIGHAIQKHVESERFSVVREYCGHGIGTVFHDEPQVLHYGQAGTGMRLEAGMTFTIEPMVNAGVWQTKLLGDKWTVVTKDHKLSAQYEHTILVTKTGIEVLTARPEEDLSRFNQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
CYS	46	SG	434	34	282[C], 8[P], 76[O], 47[N], 4[S], 14[F],
VAL	47	CG2	4	34	3[F], 1[O],
TYR	49	CD2	442	34	4[S], 17[F], 38[N], 51[O], 4[P], 324[C],
TYR	49	CZ	439	34	17[F], 3[S], 25[N], 58[O], 1[P], 331[C],
TYR	49	CG	341	34	17[F], 3[S], 15[N], 21[O], 281[C],
TYR	49	CD1	296	34	20[O], 240[C], 17[F], 3[S], 13[N],
TYR	49	CE2	492	34	350[C], 8[P], 69[O], 17[F], 4[S], 40[N],
TYR	49	CE1	324	34	16[F], 3[S], 17[N], 23[O], 261[C],
PRO	53	CD	47	34	1[N], 7[F], 36[C], 2[O],
PRO	53	CG	2	34	1[F], 1[O],
ARG	55	CG	14	34	3[O], 9[C], 1[N],
ARG	55	CZ	8	34	1[N], 5[C], 2[O],
ARG	55	NE	11	34	6[C], 3[O], 1[N],
ARG	55	CD	11	34	1[N], 3[O], 6[C],
PRO	56	CD	18	34	3[O], 13[C], 1[N],
PRO	56	CG	21	34	15[C], 4[O], 1[N],
PHE	58	CE1	78	34	75[C], 1[F], 1[S],
PHE	58	CD1	80	34	75[C], 1[O], 1[N], 1[F], 1[S],
PHE	58	CE2	74	34	71[C], 1[F], 1[S],
PHE	58	CG	81	34	1[O], 76[C], 1[F], 1[S], 1[N],
PHE	58	CZ	77	34	1[F], 1[S], 74[C],
PHE	58	CD2	77	34	1[S], 1[F], 74[C],
CYS	63	SG	476	34	79[O], 322[C], 8[P], 14[F], 4[S], 45[N],
SER	65	OG	1	34	1[S],
VAL	70	CG1	10	34	5[O], 5[C],
CYS	71	SG	307	34	57[O], 8[P], 212[C], 3[F], 2[S], 25[N],
HIS	72	CD2	573	34	58[N], 4[S], 17[F], 8[P], 369[C], 113[O],
HIS	72	ND1	533	34	81[O], 373[C], 8[P], 46[N], 4[S], 17[F],
HIS	72	NE2	587	34	17[F], 4[S], 59[N], 114[O], 8[P], 381[C],
HIS	72	CE1	586	34	17[F], 4[S], 56[N], 8[P], 383[C], 114[O],
HIS	72	CG	535	34	83[O], 367[C], 8[P], 52[N], 4[S], 17[F],
ILE	74	CG1	21	34	1[O], 18[C], 2[F],
ILE	74	CD1	2	34	2[C],
ASN	88	ND2	2	34	2[N],
ASN	88	OD1	77	34	1[S], 22[N], 32[O], 22[C],
ASP	90	CG	400	34	48[N], 3[S], 7[F], 88[O], 8[P], 242[C],
ASP	90	OD2	453	34	98[O], 8[P], 282[C], 7[F], 3[S], 51[N],
ASP	90	OD1	368	34	215[C], 8[P], 86[O], 7[F], 3[S], 47[N],
VAL	91	CG1	9	34	2[O], 7[N],
VAL	91	CG2	6	34	5[N], 1[O],
THR	92	OG1	396	34	8[P], 240[C], 84[O], 48[N], 3[S], 9[F],
THR	92	CG2	295	34	6[F], 3[S], 41[N], 8[P], 161[C], 74[O],
HIS	99	CG	3	34	3[C],
HIS	99	ND1	6	34	6[C],
HIS	99	CD2	1	34	1[C],
HIS	99	NE2	2	34	2[C],
HIS	99	CE1	4	34	4[C],
ASP	101	OD2	367	34	48[N], 3[S], 4[F], 88[O], 215[C], 8[P],
ASP	101	CG	342	34	86[O], 8[P], 191[C], 50[N], 2[S], 4[F],
ASP	101	OD1	376	34	51[N], 3[S], 4[F], 90[O], 8[P], 219[C],
THR	102	CG2	1	34	1[N],
THR	102	OG1	1	34	1[N],
ASN	103	ND2	210	34	8[P], 103[C], 67[O], 31[N], 1[S],
ASN	103	OD1	54	34	33[O], 6[C], 15[N],
ASN	103	CG	139	34	30[N], 1[S], 56[C], 8[P], 44[O],
VAL	159	CG1	6	34	1[O], 5[C],
GLU	161	CD	4	34	4[C],
GLU	161	CG	14	34	7[C], 7[O],
GLU	161	OE1	3	34	3[C],
TYR	162	CD2	278	34	57[O], 194[C], 3[F], 1[S], 23[N],
TYR	162	CZ	157	34	2[F], 1[S], 15[N], 36[O], 103[C],
TYR	162	CG	212	34	1[F], 1[S], 24[N], 49[O], 8[P], 129[C],
TYR	162	CD1	185	34	51[O], 8[P], 102[C], 2[F], 1[S], 21[N],
TYR	162	CE1	148	34	14[N], 1[S], 3[F], 7[P], 90[C], 33[O],
TYR	162	CE2	235	34	4[F], 1[S], 20[N], 167[C], 43[O],
CYS	163	SG	96	34	18[O], 63[C], 15[N],
HIS	165	CD2	386	34	102[O], 8[P], 217[C], 58[N], 1[S],
HIS	165	CE1	361	34	95[O], 8[P], 202[C], 55[N], 1[S],
HIS	165	ND1	310	34	94[O], 160[C], 8[P], 48[N],
HIS	165	CG	319	34	51[N], 97[O], 163[C], 8[P],
HIS	165	NE2	410	34	58[N], 1[S], 100[O], 243[C], 8[P],
ILE	167	CD1	124	34	63[O], 34[C], 6[P], 21[N],
ILE	167	CG1	24	34	1[C], 23[O],
VAL	170	CG2	1	34	1[C],
VAL	170	CG1	5	34	4[C], 1[O],
PHE	171	CD1	451	34	9[F], 4[S], 54[N], 85[O], 7[P], 288[C],
PHE	171	CE2	502	34	7[P], 334[C], 85[O], 16[F], 4[S], 52[N],
PHE	171	CG	450	34	81[O], 7[P], 295[C], 11[F], 4[S], 48[N],
PHE	171	CE1	495	34	12[F], 4[S], 56[N], 93[O], 7[P], 319[C],
PHE	171	CD2	480	34	8[P], 319[C], 81[O], 50[N], 4[S], 14[F],
PHE	171	CZ	517	34	53[N], 4[S], 14[F], 97[O], 338[C], 7[P],
HIS	172	ND1	584	34	60[N], 3[S], 13[F], 110[O], 386[C], 8[P],
HIS	172	CE1	602	34	397[C], 8[P], 112[O], 17[F], 4[S], 60[N],
HIS	172	CG	515	34	8[P], 337[C], 106[O], 6[F], 3[S], 55[N],
HIS	172	CD2	546	34	8[P], 359[C], 108[O], 58[N], 4[S], 6[F],
HIS	172	NE2	598	34	111[O], 8[P], 394[C], 17[F], 4[S], 60[N],
ASP	173	CG	7	34	1[O], 6[C],
ASP	173	OD1	12	34	1[O], 11[C],
ASP	173	OD2	2	34	2[C],
GLU	174	CG	17	34	2[O], 15[C],
GLU	174	OE1	2	34	2[C],
GLU	174	OE2	8	34	8[C],
GLU	174	CD	8	34	8[C],
PRO	175	CD	16	34	15[C], 1[O],
PRO	175	CG	5	34	1[O], 4[C],
GLN	176	CD	43	34	2[N], 36[C], 5[O],
GLN	176	NE2	45	34	4[O], 39[C], 2[N],
GLN	176	OE1	40	34	8[O], 30[C], 2[N],
GLN	176	CG	49	34	42[C], 4[O], 3[N],
VAL	177	CG2	2	34	2[C],
LEU	178	CG	3	34	3[C],
LEU	178	CD1	1	34	1[C],
LEU	178	CD2	7	34	7[C],
HIS	179	NE2	13	34	4[N], 8[C], 1[O],
HIS	179	ND1	10	34	2[O], 5[C], 3[N],
HIS	179	CE1	33	34	5[N], 6[O], 22[C],
HIS	179	CD2	2	34	1[N], 1[C],
TYR	180	CE2	1	34	1[C],
THR	196	OG1	220	34	37[N], 75[O], 100[C], 8[P],
THR	196	CG2	159	34	31[N], 65[O], 8[P], 55[C],
GLU	198	OE1	381	34	97[O], 8[P], 219[C], 56[N], 1[S],
GLU	198	CG	266	34	123[C], 8[P], 94[O], 41[N],
GLU	198	CD	342	34	56[N], 1[S], 180[C], 8[P], 97[O],
GLU	198	OE2	359	34	195[C], 8[P], 98[O], 1[S], 57[N],
MET	200	CE	261	34	6[P], 133[C], 78[O], 42[N], 2[S],
MET	200	CG	22	34	12[O], 10[C],
MET	200	SD	98	34	44[C], 8[P], 36[O], 10[N],
LEU	210	CD2	1	34	1[F],
LEU	210	CD1	4	34	1[F], 3[C],
LEU	210	CG	1	34	1[F],
TRP	215	CZ3	341	34	36[O], 267[C], 3[P], 11[N], 17[F], 3[S],
TRP	215	NE1	112	34	93[C], 4[O], 1[N], 2[S], 10[F],
TRP	215	CE2	180	34	6[O], 155[C], 2[N], 2[S], 13[F],
TRP	215	CD2	213	34	3[S], 15[F], 2[N], 183[C], 8[O],
TRP	215	CG	136	34	5[O], 115[C], 1[N], 11[F], 2[S],
TRP	215	CZ2	212	34	183[C], 8[O], 15[F], 3[S], 2[N],
TRP	215	CE3	293	34	239[C], 23[O], 7[N], 3[S], 17[F],
TRP	215	CD1	71	34	58[C], 4[O], 9[F],
VAL	217	CG2	27	34	11[O], 14[C], 2[F],
GLN	227	CG	78	34	40[O], 3[P], 21[C], 14[N],
GLN	227	OE1	249	34	1[S], 42[N], 8[P], 122[C], 76[O],
GLN	227	CD	222	34	67[O], 109[C], 8[P], 1[S], 37[N],
GLN	227	NE2	284	34	8[P], 133[C], 95[O], 47[N], 1[S],
GLU	229	CG	208	34	1[S], 37[N], 8[P], 87[C], 75[O],
GLU	229	OE2	313	34	1[S], 52[N], 8[P], 166[C], 86[O],
GLU	229	CD	289	34	85[O], 8[P], 148[C], 47[N], 1[S],
GLU	229	OE1	320	34	51[N], 1[F], 1[S], 89[O], 8[P], 170[C],
THR	231	OG1	11	34	8[O], 3[N],
Total = 138


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