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: UTP_A_3(2BNF) / Model_12(2BNF/A) = [7.9]	Download	1015.50	6.58	MAIENIGGMNMVTPKYQRVVLKLSGEALAGDAGFGIKPPVIKEIIQEIKEVHELGVEMAIVVGGGNIWRGQIGAQMGMERAQADYMGMLATVMNALALQDTLENVGVPTRVQTSIEMRQIAEPYIRRKAERHLEKGRIVIFAGGTGNPYFSTDTTAALRAAEIGADVILMAKNNVDGVYSADPKVDANAVKFEELTHLEVIAKGLQVMDSTASSLSMDNDIPLLVFNLNEHGNIRRAILGENIGTTVRGK
Complex: UDP_B_13(2BND) / Model_29(2BND/B) = [7.5]	Download	541.95	6.66	MAIENIGGMNMVTPKYQRVVLKLSGEALAGDAGFGIKPPVIKEIIQEIKEVHELGVEMAIVVGGGNIWRGQIGAQMGMERAQADYMGMLATVMNALALQDTLENVGVPTRVQTSIEMRQIAEPYIRRKAERHLEKGRIVIFAGGTGNPYFSTDTTAALRAAEIGADVILMAKNNVDGVYSADPKVDANAVKFEELTHLEVIAKGLQVMDSTASSLSMDNDIPLLVFNLNEHGNIRRAILGENIGTTVRGK
Complex: U5P_A_7(2BNE) / Model_6(2BNE/A) = [5.8]	Download	536.46	6.89	MAIENIGGMNMVTPKYQRVVLKLSGEALAGDAGFGIKPPVIKEIIQEIKEVHELGVEMAIVVGGGNIWRGQIGAQMGMERAQADYMGMLATVMNALALQDTLENVGVPTRVQTSIEMRQIAEPYIRRKAERHLEKGRIVIFAGGTGNPYFSTDTTAALRAAEIGADVILMAKNNVDGVYSADPKVDANAVKFEELTHLEVIAKGLQVMDSTASSLSMDNDIPLLVFNLNEHGNIRRAILGENIGTTVRGK
Consensus [pKd Mean = 7.07]	-	697 (s=224)	6 (s=0)	MAIENIGGMNMVTPKYQRVVLKLSGEALAGDAGFGIKPPVIKEIIQEIKEVHELGVEMAIVVGGGNIWRGQIGAQMGMERAQADYMGMLATVMNALALQDTLENVGVPTRVQTSIEMRQIAEPYIRRKAERHLEKGRIVIFAGGTGNPYFSTDTTAALRAAEIGADVILMAKNNVDGVYSADPKVDANAVKFEELTHLEVIAKGLQVMDSTASSLSMDNDIPLLVFNLNEHGNIRRAILGENIGTTVRGK

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
LYS	22	NZ	29	3	2[C], 21[O], 6[P],
LYS	22	CD	22	3	16[O], 6[P],
LYS	22	CG	13	3	10[O], 3[P],
LYS	22	CE	28	3	21[O], 1[C], 6[P],
SER	24	OG	22	3	17[O], 5[P],
GLU	26	OE2	19	3	4[P], 14[O], 1[C],
GLU	26	OE1	12	3	3[P], 9[O],
GLU	26	CD	17	3	4[P], 13[O],
GLU	26	CG	19	3	14[O], 5[P],
LEU	28	CG	1	3	1[O],
VAL	61	CG1	10	3	3[C], 7[O],
VAL	62	CG1	5	3	4[O], 1[P],
ASN	66	OD1	19	3	4[P], 3[C], 12[O],
ASN	66	CG	7	3	2[P], 5[O],
ASN	66	ND2	2	3	2[O],
TRP	68	CZ2	2	3	2[O],
TRP	68	NE1	15	3	6[O], 9[C],
TRP	68	CG	18	3	7[O], 11[C],
TRP	68	CD1	20	3	1[N], 9[O], 10[C],
TRP	68	CD2	7	3	4[O], 3[C],
TRP	68	CE2	7	3	4[O], 3[C],
ARG	69	NE	44	3	11[C], 27[O], 6[P],
ARG	69	CZ	42	3	11[C], 25[O], 6[P],
ARG	69	CG	52	3	16[C], 29[O], 6[P], 1[N],
ARG	69	CD	46	3	13[C], 27[O], 6[P],
GLN	71	NE2	4	3	2[O], 2[C],
GLN	71	CD	6	3	4[O], 2[C],
GLN	71	OE1	10	3	6[O], 4[C],
GLN	71	CG	9	3	3[C], 6[O],
ILE	72	CG1	7	3	6[O], 1[C],
ILE	72	CD1	6	3	5[O], 1[C],
ARG	80	NE	25	3	3[N], 9[O], 13[C],
ARG	80	CG	5	3	5[O],
ARG	80	CZ	23	3	2[N], 9[O], 12[C],
ARG	80	CD	12	3	5[C], 7[O],
ASP	84	OD2	44	3	24[C], 14[O], 6[N],
ASP	84	CG	48	3	6[N], 15[O], 27[C],
ASP	84	OD1	50	3	6[N], 17[O], 27[C],
MET	88	CG	54	3	27[C], 21[O], 6[N],
MET	88	SD	43	3	6[N], 12[O], 25[C],
MET	88	CE	40	3	22[C], 12[O], 6[N],
THR	91	CG2	69	3	27[C], 31[O], 5[P], 6[N],
THR	91	OG1	41	3	2[P], 6[N], 21[C], 12[O],
ASN	94	CG	3	3	3[O],
ASN	94	ND2	15	3	3[P], 10[O], 2[C],
SER	114	OG	12	3	2[N], 3[O], 7[C],
ILE	115	CD1	6	3	2[N], 1[O], 3[C],
THR	145	OG1	26	3	6[N], 6[O], 14[C],
THR	145	CG2	24	3	12[C], 6[O], 6[N],
ASN	147	OD1	7	3	1[C], 3[O], 3[N],
ASN	147	CG	13	3	3[N], 5[O], 5[C],
ASN	147	ND2	9	3	3[C], 3[O], 3[N],
PRO	148	CD	19	3	6[N], 6[O], 7[C],
PRO	148	CG	14	3	4[N], 5[O], 5[C],
TYR	149	CD2	3	3	3[O],
TYR	149	CE1	2	3	2[O],
TYR	149	CD1	5	3	1[C], 3[O], 1[N],
TYR	149	CG	9	3	3[N], 3[O], 3[C],
PHE	150	CG	24	3	12[C], 6[O], 6[N],
PHE	150	CZ	9	3	3[N], 3[O], 3[C],
PHE	150	CE1	15	3	6[C], 6[O], 3[N],
PHE	150	CE2	9	3	3[N], 3[O], 3[C],
PHE	150	CD2	22	3	4[N], 6[O], 12[C],
PHE	150	CD1	24	3	12[C], 6[O], 6[N],
SER	151	OG	62	3	6[N], 6[P], 25[C], 25[O],
THR	152	OG1	68	3	6[N], 6[P], 30[O], 26[C],
THR	152	CG2	73	3	27[C], 34[O], 6[P], 6[N],
ASP	153	CG	23	3	17[O], 6[P],
ASP	153	OD1	24	3	6[P], 18[O],
ASP	153	OD2	22	3	6[P], 16[O],
THR	154	CG2	11	3	6[C], 3[O], 2[N],
THR	154	OG1	14	3	8[C], 4[O], 2[N],
THR	155	OG1	28	3	12[C], 10[O], 6[N],
THR	155	CG2	15	3	9[C], 3[O], 3[N],
LEU	158	CD2	3	3	3[O],
MET	170	CE	7	3	5[O], 2[P],
MET	170	SD	2	3	2[O],
MET	170	CG	1	3	1[O],
ASN	173	ND2	4	3	3[O], 1[P],
ASN	173	OD1	4	3	3[O], 1[P],
ASN	173	CG	2	3	2[O],
ASN	174	ND2	1	3	1[O],
ASP	209	CG	2	3	2[O],
ASP	209	OD2	3	3	3[O],
Total = 84


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