Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C3_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 C3_S1
Complex: GG9_A_2(2PQB) / Model_17(2PQB/A) = [9.3]	Download	672.20	-7.69	MSQPLFKKVAFIGLGLIGSSLARVIVVEKLATTIVASTRSQKTLEDAKSLGLIQEGFSDPVEAVKGADLVVLALPVRATQKVLEQIKPYLSEATIVTDVGSTKGNVVDAAKAVFGEDLPAGFVPGHPIAGIEHTGVHAGKVDLFANHKVILTPLPTSAEWAVEKLIQLWSAAKAEVICMDVAKHDEVLAHTSHLPHLMAFNLVEQLANREDNLDIFRYAAGGFRDFSRIAASDPQMWHDIFFANKTAILNAVDGFEKQLTVLRKLIENEDSHALMGLLGHAQAARQHFNHMLAKKPLMEKNKVTQQFSILPGNKAFKGKFTVPGDKSVSHRSIMFGAIAEGTTHVTGFLEGEDALATLQAFRDMGVSIEGPKNGEVTIHGVGMHGLKAPASALYMGNSGTSMRLLSGMLSAQKFDSVMTGDASLSKRPMERIAKPLRLMGAQIQTTGEKGTPPVSITGGQQLKGIQYDLPMASAQVKSGILLAGLWAEGETSVTEPEPTRDHTERMLRAFGYDVKTEGNKISLVGGGKLVGTNIQVPSDISSAAFFMVGAAITEGADVVLEAVGINPTRTGVIEILKQMGADLTVENERIAGGEPIADIHIKGSRTLKGIHMPEDQVPLAIDEFPALFIAAACAEGQTVLTGAAELRVKESDRIQVMADGLKIMGIDCTPTEDGIIIEGKGKSGDWSPIFAGGEIESHHDHRIAMSFSMAGLRTSGPITIHGTETVATSFPTFTELANRAGLTIEVSQ
Complex: RC1_A_2(2PQC) / Model_18(2PQC/A) = [6.9]	Download	562.67	-8.47	MSQPLFKKVAFIGLGLIGSSLARVIVVEKLATTIVASTRSQKTLEDAKSLGLIQEGFSDPVEAVKGADLVVLALPVRATQKVLEQIKPYLSEATIVTDVGSTKGNVVDAAKAVFGEDLPAGFVPGHPIAGIEHTGVHAGKVDLFANHKVILTPLPTSAEWAVEKLIQLWSAAKAEVICMDVAKHDEVLAHTSHLPHLMAFNLVEQLANREDNLDIFRYAAGGFRDFSRIAASDPQMWHDIFFANKTAILNAVDGFEKQLTVLRKLIENEDSHALMGLLGHAQAARQHFNHMLAKKPLMEKNKVTQQFSILPGNKAFKGKFTVPGDKSVSHRSIMFGAIAEGTTHVTGFLEGEDALATLQAFRDMGVSIEGPKNGEVTIHGVGMHGLKAPASALYMGNSGTSMRLLSGMLSAQKFDSVMTGDASLSKRPMERIAKPLRLMGAQIQTTGEKGTPPVSITGGQQLKGIQYDLPMASAQVKSGILLAGLWAEGETSVTEPEPTRDHTERMLRAFGYDVKTEGNKISLVGGGKLVGTNIQVPSDISSAAFFMVGAAITEGADVVLEAVGINPTRTGVIEILKQMGADLTVENERIAGGEPIADIHIKGSRTLKGIHMPEDQVPLAIDEFPALFIAAACAEGQTVLTGAAELRVKESDRIQVMADGLKIMGIDCTPTEDGIIIEGKGKSGDWSPIFAGGEIESHHDHRIAMSFSMAGLRTSGPITIHGTETVATSFPTFTELANRAGLTIEVSQ
Complex: S3P_A_4(2GG6) / Model_15(2GG6/A) = [4.5]	Download	572.15	-4.83	MSQPLFKKVAFIGLGLIGSSLARVIVVEKLATTIVASTRSQKTLEDAKSLGLIQEGFSDPVEAVKGADLVVLALPVRATQKVLEQIKPYLSEATIVTDVGSTKGNVVDAAKAVFGEDLPAGFVPGHPIAGIEHTGVHAGKVDLFANHKVILTPLPTSAEWAVEKLIQLWSAAKAEVICMDVAKHDEVLAHTSHLPHLMAFNLVEQLANREDNLDIFRYAAGGFRDFSRIAASDPQMWHDIFFANKTAILNAVDGFEKQLTVLRKLIENEDSHALMGLLGHAQAARQHFNHMLAKKPLMEKNKVTQQFSILPGNKAFKGKFTVPGDKSVSHRSIMFGAIAEGTTHVTGFLEGEDALATLQAFRDMGVSIEGPKNGEVTIHGVGMHGLKAPASALYMGNSGTSMRLLSGMLSAQKFDSVMTGDASLSKRPMERIAKPLRLMGAQIQTTGEKGTPPVSITGGQQLKGIQYDLPMASAQVKSGILLAGLWAEGETSVTEPEPTRDHTERMLRAFGYDVKTEGNKISLVGGGKLVGTNIQVPSDISSAAFFMVGAAITEGADVVLEAVGINPTRTGVIEILKQMGADLTVENERIAGGEPIADIHIKGSRTLKGIHMPEDQVPLAIDEFPALFIAAACAEGQTVLTGAAELRVKESDRIQVMADGLKIMGIDCTPTEDGIIIEGKGKSGDWSPIFAGGEIESHHDHRIAMSFSMAGLRTSGPITIHGTETVATSFPTFTELANRAGLTIEVSQ
Consensus [pKd Mean = 6.90]	-	602 (s=49)	-6 (s=1)	MSQPLFKKVAFIGLGLIGSSLARVIVVEKLATTIVASTRSQKTLEDAKSLGLIQEGFSDPVEAVKGADLVVLALPVRATQKVLEQIKPYLSEATIVTDVGSTKGNVVDAAKAVFGEDLPAGFVPGHPIAGIEHTGVHAGKVDLFANHKVILTPLPTSAEWAVEKLIQLWSAAKAEVICMDVAKHDEVLAHTSHLPHLMAFNLVEQLANREDNLDIFRYAAGGFRDFSRIAASDPQMWHDIFFANKTAILNAVDGFEKQLTVLRKLIENEDSHALMGLLGHAQAARQHFNHMLAKKPLMEKNKVTQQFSILPGNKAFKGKFTVPGDKSVSHRSIMFGAIAEGTTHVTGFLEGEDALATLQAFRDMGVSIEGPKNGEVTIHGVGMHGLKAPASALYMGNSGTSMRLLSGMLSAQKFDSVMTGDASLSKRPMERIAKPLRLMGAQIQTTGEKGTPPVSITGGQQLKGIQYDLPMASAQVKSGILLAGLWAEGETSVTEPEPTRDHTERMLRAFGYDVKTEGNKISLVGGGKLVGTNIQVPSDISSAAFFMVGAAITEGADVVLEAVGINPTRTGVIEILKQMGADLTVENERIAGGEPIADIHIKGSRTLKGIHMPEDQVPLAIDEFPALFIAAACAEGQTVLTGAAELRVKESDRIQVMADGLKIMGIDCTPTEDGIIIEGKGKSGDWSPIFAGGEIESHHDHRIAMSFSMAGLRTSGPITIHGTETVATSFPTFTELANRAGLTIEVSQ

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASP	325	OD1	3	3	3[O],
ASP	325	CG	3	3	3[O],
ASP	325	OD2	6	3	3[C], 3[O],
LYS	326	NZ	56	3	27[C], 25[O], 2[F], 2[P],
LYS	326	CE	43	3	21[C], 2[F], 18[O], 2[P],
LYS	326	CG	34	3	2[P], 16[O], 16[C],
LYS	326	CD	30	3	11[C], 17[O], 2[P],
SER	327	OG	47	3	2[P], 20[O], 25[C],
VAL	328	CG2	1	3	1[O],
HIS	330	CG	18	3	9[C], 1[P], 8[O],
HIS	330	CD2	35	3	18[O], 2[P], 15[C],
HIS	330	NE2	35	3	2[P], 18[O], 15[C],
HIS	330	CE1	10	3	1[C], 8[O], 1[P],
HIS	330	ND1	6	3	1[P], 5[O],
ARG	331	CG	9	3	3[C], 6[O],
ARG	331	NE	18	3	12[C], 6[O],
ARG	331	CD	12	3	6[C], 6[O],
ARG	331	CZ	22	3	6[O], 16[C],
ASP	353	CG	15	3	2[P], 9[O], 4[C],
ASP	353	OD2	24	3	7[C], 1[F], 14[O], 2[P],
ASP	353	OD1	12	3	2[P], 9[O], 1[C],
ASN	397	CG	7	3	1[P], 1[F], 5[O],
ASN	397	OD1	19	3	5[C], 1[F], 11[O], 2[P],
ASN	397	ND2	4	3	1[P], 3[O],
SER	398	OG	17	3	6[C], 9[O], 2[P],
THR	400	OG1	66	3	2[F], 32[O], 5[P], 27[C],
THR	400	CG2	49	3	24[C], 1[P], 23[O], 1[F],
SER	401	OG	4	3	1[P], 3[O],
ARG	403	NE	15	3	3[P], 11[O], 1[F],
ARG	403	CD	16	3	12[O], 1[F], 3[P],
ARG	403	CG	12	3	3[P], 9[O],
ARG	403	CZ	24	3	3[C], 2[F], 15[O], 4[P],
LEU	404	CD1	25	3	13[O], 12[C],
LEU	404	CD2	13	3	7[C], 6[O],
LEU	404	CG	12	3	6[O], 6[C],
SER	423	OG	3	3	1[F], 2[O],
LEU	424	CD2	2	3	2[O],
LEU	424	CD1	7	3	1[C], 1[P], 5[O],
LEU	424	CG	2	3	2[O],
ARG	427	CG	4	3	2[F], 2[O],
ARG	427	NE	22	3	6[C], 2[F], 12[O], 2[P],
ARG	427	CD	13	3	6[O], 2[F], 1[P], 4[C],
ARG	427	CZ	43	3	13[C], 5[P], 23[O], 2[F],
PRO	428	CG	3	3	3[O],
ARG	431	CD	15	3	12[O], 3[P],
ARG	431	CG	8	3	6[O], 2[P],
ARG	431	NE	12	3	3[P], 9[O],
ARG	431	CZ	15	3	12[O], 3[P],
ILE	432	CD1	2	3	2[O],
ILE	432	CG2	2	3	2[O],
ILE	432	CG1	1	3	1[O],
LEU	469	CD1	3	3	3[O],
MET	471	CE	1	3	1[O],
MET	471	SD	12	3	3[P], 9[O],
MET	471	CG	12	3	9[O], 3[P],
SER	473	OG	38	3	18[O], 3[P], 17[C],
GLN	475	OE1	62	3	4[P], 2[F], 30[O], 26[C],
GLN	475	CD	66	3	32[O], 2[F], 5[P], 27[C],
GLN	475	CG	60	3	4[P], 29[O], 1[F], 26[C],
GLN	475	NE2	69	3	27[C], 35[O], 2[F], 5[P],
VAL	476	CG1	3	3	3[O],
VAL	476	CG2	12	3	9[O], 3[P],
LYS	477	CE	6	3	6[O],
SER	478	OG	18	3	9[C], 9[O],
THR	499	OG1	18	3	6[C], 9[O], 3[P],
THR	499	CG2	17	3	3[P], 8[O], 6[C],
ARG	500	CZ	59	3	27[C], 1[F], 27[O], 4[P],
ARG	500	CD	46	3	22[C], 3[P], 21[O],
ARG	500	CG	45	3	21[C], 21[O], 3[P],
ARG	500	NE	49	3	23[C], 23[O], 3[P],
HIS	502	ND1	4	3	1[C], 3[O],
HIS	502	CG	12	3	6[C], 6[O],
HIS	502	NE2	17	3	11[C], 6[O],
HIS	502	CD2	18	3	6[O], 12[C],
HIS	502	CE1	6	3	3[C], 3[O],
THR	503	OG1	9	3	6[O], 3[C],
ASP	539	OD1	2	3	2[O],
ASP	539	OD2	2	3	2[O],
ASP	539	CG	2	3	2[O],
SER	541	OG	23	3	1[P], 10[O], 12[C],
ARG	569	NE	27	3	21[C], 6[O],
ARG	569	CD	17	3	3[O], 14[C],
ARG	569	CZ	29	3	21[C], 8[O],
VAL	617	CG1	2	3	2[O],
PRO	618	CG	3	3	3[O],
ILE	621	CG2	51	3	4[P], 22[O], 2[F], 23[C],
ILE	621	CD1	16	3	4[C], 3[P], 9[O],
ILE	621	CG1	34	3	12[C], 18[O], 1[F], 3[P],
ASP	622	CG	61	3	27[C], 5[P], 27[O], 2[F],
ASP	622	OD1	62	3	2[F], 29[O], 5[P], 26[C],
ASP	622	OD2	68	3	27[C], 2[F], 34[O], 5[P],
GLU	623	CD	1	3	1[O],
GLU	623	OE1	12	3	10[O], 1[P], 1[C],
PRO	625	CG	1	3	1[O],
PRO	625	CD	1	3	1[O],
GLU	645	OE1	24	3	15[O], 1[F], 3[P], 5[C],
GLU	645	CG	16	3	3[P], 13[O],
GLU	645	OE2	12	3	3[P], 9[O],
GLU	645	CD	15	3	3[P], 12[O],
LEU	646	CD2	3	3	3[O],
VAL	648	CG2	10	3	3[P], 1[F], 6[O],
LYS	649	CD	58	3	5[P], 2[F], 29[O], 22[C],
LYS	649	CG	44	3	2[F], 22[O], 5[P], 15[C],
LYS	649	CE	58	3	5[P], 27[O], 2[F], 24[C],
LYS	649	NZ	60	3	26[C], 27[O], 2[F], 5[P],
GLU	650	OE1	35	3	2[F], 18[O], 2[P], 13[C],
GLU	650	CG	25	3	7[C], 2[P], 2[F], 14[O],
GLU	650	OE2	36	3	15[C], 2[F], 17[O], 2[P],
GLU	650	CD	31	3	16[O], 2[F], 2[P], 11[C],
ARG	653	NE	25	3	2[P], 2[F], 15[O], 6[C],
ARG	653	CD	15	3	5[C], 7[O], 2[F], 1[P],
ARG	653	CZ	32	3	2[P], 2[F], 16[O], 12[C],
ARG	653	CG	5	3	2[C], 1[F], 2[O],
ASP	700	OD2	8	3	3[C], 3[O], 1[F], 1[P],
ASP	700	OD1	13	3	5[C], 6[O], 1[F], 1[P],
ASP	700	CG	8	3	1[P], 3[O], 1[F], 3[C],
HIS	701	CD2	10	3	7[O], 1[P], 2[C],
HIS	701	CE1	24	3	2[F], 14[O], 2[P], 6[C],
HIS	701	CG	9	3	1[C], 1[P], 6[O], 1[F],
HIS	701	NE2	22	3	13[O], 1[F], 2[P], 6[C],
HIS	701	ND1	20	3	6[C], 11[O], 1[F], 2[P],
ARG	702	CZ	34	3	2[P], 2[F], 15[O], 15[C],
ARG	702	CD	26	3	9[C], 2[P], 2[F], 13[O],
ARG	702	CG	17	3	5[C], 1[F], 10[O], 1[P],
ARG	702	NE	35	3	16[O], 2[F], 2[P], 15[C],
THR	728	OG1	9	3	1[C], 6[O], 2[P],
THR	728	CG2	1	3	1[O],
SER	729	OG	8	3	6[O], 1[P], 1[C],
Total = 128


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