Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C9_S1
Best Complexes choosen after comparative docking [pKd > 3] : 2 (5 maxi)

Complexes [Theoretical pKd]	File	Volume (A3) (FPocket)	Hydrophobicity Score(FPocket)	Contacts Ligand/Receptor [<4A] in Site C9_S1
Complex: AMP_B_13(3DAH) / Model_42(3DAH/B) = [3.7]	Download	1128.45	21.50	MPNLVVFSGNAHPQFAQKVVSHLHIPLGAASVGQFSDGEISVEITENVRGKDVFIVQPTCAPTNDNLMEILVMADALRRASAGRITAVIPYFGYARQDRRPRSARVPITAKVVADMLTTVGIDRVVMIDLHADQIQGFFDIPVDNIYGTPALLADLRQQQHDNLMVVSPDVGGVVRARAVAKQMGDIDLAIIDKRRQKANESQVMHLIGDVKDRDCVIVDDMVDTAGTLCKAADALKQFGARRVVAYATHPVLSGKAIENLRNSVIDELVVTDTIPLSEEALNLGKIRQVSVASMVAETIRRINNEESISAMFDSL
Complex: ABM_F_6(1DKU) / Model_55(1DKU/B) = [3.1]	Download	1762.48	11.19	MPNLVVFSGNAHPQFAQKVVSHLHIPLGAASVGQFSDGEISVEITENVRGKDVFIVQPTCAPTNDNLMEILVMADALRRASAGRITAVIPYFGYARQDRRPRSARVPITAKVVADMLTTVGIDRVVMIDLHADQIQGFFDIPVDNIYGTPALLADLRQQQHDNLMVVSPDVGGVVRARAVAKQMGDIDLAIIDKRRQKANESQVMHLIGDVKDRDCVIVDDMVDTAGTLCKAADALKQFGARRVVAYATHPVLSGKAIENLRNSVIDELVVTDTIPLSEEALNLGKIRQVSVASMVAETIRRINNEESISAMFDSL
Consensus [pKd Mean = 3.40]	-	1445 (s=317)	16 (s=5)	MPNLVVFSGNAHPQFAQKVVSHLHIPLGAASVGQFSDGEISVEITENVRGKDVFIVQPTCAPTNDNLMEILVMADALRRASAGRITAVIPYFGYARQDRRPRSARVPITAKVVADMLTTVGIDRVVMIDLHADQIQGFFDIPVDNIYGTPALLADLRQQQHDNLMVVSPDVGGVVRARAVAKQMGDIDLAIIDKRRQKANESQVMHLIGDVKDRDCVIVDDMVDTAGTLCKAADALKQFGARRVVAYATHPVLSGKAIENLRNSVIDELVVTDTIPLSEEALNLGKIRQVSVASMVAETIRRINNEESISAMFDSL

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
THR	63	OG1	2	2	2[N],
THR	63	CG2	1	2	1[N],
TYR	91	CZ	2	2	2[N],
TYR	91	CE2	1	2	1[N],
TYR	94	CD2	3	2	3[N],
TYR	94	CG	10	2	6[C], 4[N],
TYR	94	CD1	11	2	5[N], 6[C],
TYR	94	CE1	10	2	6[C], 4[N],
TYR	94	CZ	4	2	4[N],
TYR	94	CE2	2	2	2[N],
ARG	96	CG	45	2	21[C], 12[O], 10[N], 2[P],
ARG	96	CZ	32	2	10[N], 5[O], 17[C],
ARG	96	CD	44	2	21[C], 10[N], 11[O], 2[P],
ARG	96	NE	39	2	10[N], 7[O], 2[P], 20[C],
GLN	97	CD	29	2	6[O], 6[N], 17[C],
GLN	97	OE1	32	2	18[C], 7[N], 7[O],
GLN	97	NE2	32	2	18[C], 7[N], 7[O],
GLN	97	CG	28	2	6[O], 5[N], 17[C],
ASP	98	OD2	15	2	7[O], 2[P], 6[C],
ASP	98	OD1	29	2	12[C], 2[P], 2[N], 13[O],
ASP	98	CG	18	2	9[C], 7[O], 2[P],
ARG	99	CD	17	2	7[O], 2[P], 8[C],
ARG	99	CG	14	2	7[O], 1[P], 6[C],
ARG	99	NE	24	2	9[C], 2[P], 13[O],
ARG	99	CZ	26	2	11[C], 13[O], 2[P],
PRO	101	CD	19	2	6[O], 1[N], 12[C],
PRO	101	CG	26	2	11[O], 2[N], 1[P], 12[C],
ARG	102	CD	2	2	2[O],
ARG	102	NE	3	2	2[O], 1[C],
ARG	102	CG	4	2	2[O], 2[C],
ARG	102	CZ	3	2	1[C], 2[O],
VAL	106	CG2	8	2	4[C], 4[O],
VAL	106	CG1	10	2	5[C], 4[O], 1[N],
PRO	107	CD	1	2	1[O],
THR	109	OG1	4	2	2[C], 2[N],
THR	109	CG2	1	2	1[N],
HIS	131	CD2	22	2	2[P], 3[N], 9[O], 8[C],
HIS	131	CE1	18	2	6[C], 1[N], 2[P], 9[O],
HIS	131	ND1	14	2	4[C], 8[O], 2[P],
HIS	131	CG	12	2	3[C], 7[O], 2[P],
HIS	131	NE2	28	2	14[C], 3[N], 2[P], 9[O],
ASP	170	OD2	8	2	5[O], 2[P], 1[C],
ASP	170	OD1	5	2	1[P], 3[O], 1[C],
ASP	170	CG	6	2	4[O], 1[P], 1[C],
ASP	220	OD2	1	2	1[C],
ASP	220	OD1	2	2	1[O], 1[C],
ASP	221	OD1	4	2	2[O], 1[P], 1[C],
ASP	221	OD2	1	2	1[O],
ASP	221	CG	1	2	1[O],
MET	222	CE	23	2	10[C], 3[O], 1[P], 9[N],
MET	222	SD	10	2	5[C], 1[O], 4[N],
ASP	224	OD1	9	2	4[C], 5[N],
ASP	224	OD2	18	2	10[N], 8[C],
ASP	224	CG	14	2	8[C], 6[N],
THR	225	CG2	4	2	2[C], 2[N],
THR	225	OG1	1	2	1[C],
VAL	252	CG2	3	2	3[N],
VAL	252	CG1	7	2	3[C], 4[N],
SER	254	OG	5	2	4[N], 1[C],
Total = 59


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