Atome 2 Filter

Binding Site Prediction
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Binding Site Number :C1_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 C1_S1
Complex: PYR_B_6(2XZ9) / Model_21(2XZ9/B) = [4.0]	Download	113.50	-5.82	MSNMQLDTLRRIVQEINASVSLHESLDIMVNQVAEAMKVDVCSIYLLDERNQRYVLMASKGLNPESVGHVSLQLGEGLVGLVGQREEIVNLDNAPKHERFLYLPETGEEIYNSFLGVPVMYRRKVMGVLVVQNRLPQDFSEAAESFLVTLCAQLSGVIAHAHAVGNIDVFRKPSNGPAYKTFQGVSGAGGVALGRAIILYPPADLGSVPDREAEDISDELRILDQAISSVRSEIRSLDEKMHDSLMAEERALFSVFLRMLDENALPAEIKELIRDGHWAQGAVRRVIEKHTALFAQMEDDYLRERVSDLKDLGRRILAYLQEEDSNHRELSPDSILIGEEISTAALVELPVDNIAAIVTSEGAANSHMVIVARALGIPTVVGVTELPVNTLDDAEMIVDAYQGRVFVNPPRRLRQRYKEIQKEDEQIAKDLKQYETKEAITPDGVSVQLFVNTGLMIDVVRGVQRGAQGVGLYRSEIPFMLRERFPGEEEQRAIYRQQLSHFANKPVVMRTLDIGADKDLPYFSIEEENSALGWRGIRFTLDHPEIFSAQIRAMLKASIGLNNLHILLPMVTTVSEVEEVLYLLERDWIAVQEEEQVKITKPKIGIMVEVPSVLLQIDEFAELVDFFSVGSNDLTQYLLAVDRNNPHVANVYSHFHPSILRALTRLVKECHKYQKPVSICGEMAGDPLSAILLMAMGFNTLSMSSSNILRVRKAICHVPMSDAQKLLDDVMKMNNPLIVKSWLEYYFKTHGLADMVKSNRLVSV
Complex: PEP_A_2(2XZ7) / Model_8(2XZ7/A) = [3.5]	Download	271.07	-15.07	MSNMQLDTLRRIVQEINASVSLHESLDIMVNQVAEAMKVDVCSIYLLDERNQRYVLMASKGLNPESVGHVSLQLGEGLVGLVGQREEIVNLDNAPKHERFLYLPETGEEIYNSFLGVPVMYRRKVMGVLVVQNRLPQDFSEAAESFLVTLCAQLSGVIAHAHAVGNIDVFRKPSNGPAYKTFQGVSGAGGVALGRAIILYPPADLGSVPDREAEDISDELRILDQAISSVRSEIRSLDEKMHDSLMAEERALFSVFLRMLDENALPAEIKELIRDGHWAQGAVRRVIEKHTALFAQMEDDYLRERVSDLKDLGRRILAYLQEEDSNHRELSPDSILIGEEISTAALVELPVDNIAAIVTSEGAANSHMVIVARALGIPTVVGVTELPVNTLDDAEMIVDAYQGRVFVNPPRRLRQRYKEIQKEDEQIAKDLKQYETKEAITPDGVSVQLFVNTGLMIDVVRGVQRGAQGVGLYRSEIPFMLRERFPGEEEQRAIYRQQLSHFANKPVVMRTLDIGADKDLPYFSIEEENSALGWRGIRFTLDHPEIFSAQIRAMLKASIGLNNLHILLPMVTTVSEVEEVLYLLERDWIAVQEEEQVKITKPKIGIMVEVPSVLLQIDEFAELVDFFSVGSNDLTQYLLAVDRNNPHVANVYSHFHPSILRALTRLVKECHKYQKPVSICGEMAGDPLSAILLMAMGFNTLSMSSSNILRVRKAICHVPMSDAQKLLDDVMKMNNPLIVKSWLEYYFKTHGLADMVKSNRLVSV
Consensus [pKd Mean = 3.75]	-	192 (s=78)	-10 (s=4)	MSNMQLDTLRRIVQEINASVSLHESLDIMVNQVAEAMKVDVCSIYLLDERNQRYVLMASKGLNPESVGHVSLQLGEGLVGLVGQREEIVNLDNAPKHERFLYLPETGEEIYNSFLGVPVMYRRKVMGVLVVQNRLPQDFSEAAESFLVTLCAQLSGVIAHAHAVGNIDVFRKPSNGPAYKTFQGVSGAGGVALGRAIILYPPADLGSVPDREAEDISDELRILDQAISSVRSEIRSLDEKMHDSLMAEERALFSVFLRMLDENALPAEIKELIRDGHWAQGAVRRVIEKHTALFAQMEDDYLRERVSDLKDLGRRILAYLQEEDSNHRELSPDSILIGEEISTAALVELPVDNIAAIVTSEGAANSHMVIVARALGIPTVVGVTELPVNTLDDAEMIVDAYQGRVFVNPPRRLRQRYKEIQKEDEQIAKDLKQYETKEAITPDGVSVQLFVNTGLMIDVVRGVQRGAQGVGLYRSEIPFMLRERFPGEEEQRAIYRQQLSHFANKPVVMRTLDIGADKDLPYFSIEEENSALGWRGIRFTLDHPEIFSAQIRAMLKASIGLNNLHILLPMVTTVSEVEEVLYLLERDWIAVQEEEQVKITKPKIGIMVEVPSVLLQIDEFAELVDFFSVGSNDLTQYLLAVDRNNPHVANVYSHFHPSILRALTRLVKECHKYQKPVSICGEMAGDPLSAILLMAMGFNTLSMSSSNILRVRKAICHVPMSDAQKLLDDVMKMNNPLIVKSWLEYYFKTHGLADMVKSNRLVSV

Res_Name	Res_Num	Res_At	Nb_Contacts	Nb_Complexes	Nb[At_Ligand]
ASN	452	ND2	2	2	2[C],
LEU	472	CD2	9	2	1[P], 4[C], 4[O],
LEU	472	CB	2	2	2[C],
LEU	472	CD1	5	2	2[C], 3[O],
LEU	472	CG	3	2	2[C], 1[O],
ARG	474	CD	4	2	1[P], 3[O],
ARG	474	CG	2	2	1[P], 1[O],
ARG	474	CB	1	2	1[O],
ARG	474	NE	9	2	5[O], 1[P], 3[C],
ARG	474	CZ	7	2	4[O], 2[C], 1[P],
GLU	476	OE1	1	2	1[O],
ARG	510	NE	4	2	3[O], 1[P],
ARG	510	CD	3	2	3[O],
ARG	510	CZ	10	2	1[P], 4[C], 5[O],
ASP	513	OD1	2	2	2[O],
ASP	513	OD2	5	2	1[P], 4[O],
ASP	513	CG	3	2	3[O],
MET	607	CE	15	2	8[O], 1[P], 6[C],
MET	607	CG	1	2	1[O],
MET	607	SD	10	2	6[C], 4[O],
GLU	609	CB	6	2	4[O], 2[C],
GLU	609	CA	1	2	1[O],
GLU	609	CD	9	2	5[O], 4[C],
GLU	609	OE1	13	2	5[C], 1[P], 7[O],
GLU	609	OE2	4	2	4[O],
GLU	609	CG	2	2	2[O],
VAL	629	C	5	2	2[O], 3[C],
VAL	629	O	7	2	2[O], 5[C],
GLY	630	O	12	2	6[C], 6[O],
GLY	630	N	10	2	4[O], 6[C],
GLY	630	CA	12	2	6[C], 6[O],
GLY	630	C	12	2	6[C], 6[O],
SER	631	OG	4	2	2[O], 2[C],
SER	631	O	6	2	2[C], 4[O],
SER	631	CA	6	2	4[O], 2[C],
SER	631	CB	2	2	2[O],
SER	631	N	10	2	6[C], 4[O],
SER	631	C	6	2	2[C], 4[O],
ASN	632	OD1	11	2	6[C], 5[O],
ASN	632	C	9	2	5[O], 4[C],
ASN	632	O	6	2	4[O], 2[C],
ASN	632	CB	15	2	8[O], 6[C], 1[P],
ASN	632	CA	10	2	5[O], 5[C],
ASN	632	CG	15	2	8[O], 1[P], 6[C],
ASN	632	N	11	2	6[C], 5[O],
ASN	632	ND2	16	2	1[P], 6[C], 9[O],
ASP	633	N	12	2	8[O], 4[C],
ASP	633	CB	11	2	7[O], 4[C],
ASP	633	OD1	10	2	1[P], 3[C], 6[O],
ASP	633	CA	6	2	4[O], 2[C],
ASP	633	CG	13	2	8[O], 4[C], 1[P],
ASP	633	O	1	2	1[O],
ASP	633	OD2	14	2	9[O], 1[P], 4[C],
ASP	633	C	6	2	4[O], 2[C],
LEU	634	N	6	2	4[O], 2[C],
ARG	643	CZ	9	2	6[O], 2[C], 1[P],
ARG	643	NE	4	2	3[O], 1[P],
CYS	680	N	2	2	2[C],
CYS	680	SG	10	2	4[O], 6[C],
CYS	680	C	8	2	2[O], 6[C],
CYS	680	O	8	2	6[C], 2[O],
CYS	680	CA	4	2	2[C], 2[O],
CYS	680	CB	4	2	4[C],
GLY	681	CA	10	2	6[C], 4[O],
GLY	681	C	6	2	2[O], 4[C],
GLY	681	O	3	2	2[O], 1[C],
GLY	681	N	8	2	6[C], 2[O],
GLU	682	N	6	2	4[C], 2[O],
Total = 68


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