Study : bsu40420 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C5_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C5_S1
Complex: HAD_C_3(1KKB) / Model_5(1KKB/A) = [3.7] Download348.9919.76MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGNNAGHTIKFDGITYKLHLIPSGIFYKDKTCVIGNGMVVDPKALVTELAYLHERNVSTDNLRISNRAHVILPYHLKLDEVEEERKGANKIGTTKKGIGPAYMDKAARIGIRIADLLDRDAFAEKLERNLEEKNRLLEKMYETEGFKLEDILDEYYEYGQQIKKYVCDTSVVLNDALDEGRRVLFEGAQGVMLDIDQGTYPFVTSSNPVAAVSQSVLVSARPKIKHVVGVSKAYTTRVGDGPFPTELKDEIGDQIREVGREYGTTTGRPPRVGWFDSVVVRHARRVSGITDLSLNSIDVLAGIETLKICVRYRYKGEIIEEFPASLKALAECEPVYEEMPGWTEDITGAKSLSELPENARHYLERVSQLTGIPLSIFSVGPDRSQTNVLRSVYRAN
Complex: CIT_A_2(3R7T) / Model_66(3R7T/A) = [3.9] Download1001.1811.21MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGNNAGHTIKFDGITYKLHLIPSGIFYKDKTCVIGNGMVVDPKALVTELAYLHERNVSTDNLRISNRAHVILPYHLKLDEVEEERKGANKIGTTKKGIGPAYMDKAARIGIRIADLLDRDAFAEKLERNLEEKNRLLEKMYETEGFKLEDILDEYYEYGQQIKKYVCDTSVVLNDALDEGRRVLFEGAQGVMLDIDQGTYPFVTSSNPVAAVSQSVLVSARPKIKHVVGVSKAYTTRVGDGPFPTELKDEIGDQIREVGREYGTTTGRPPRVGWFDSVVVRHARRVSGITDLSLNSIDVLAGIETLKICVRYRYKGEIIEEFPASLKALAECEPVYEEMPGWTEDITGAKSLSELPENARHYLERVSQLTGIPLSIFSVGPDRSQTNVLRSVYRAN
Complex: AMP_E_5(1MF1) / Model_38(1MF1/A) = [4.7] Download525.6315.62MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGNNAGHTIKFDGITYKLHLIPSGIFYKDKTCVIGNGMVVDPKALVTELAYLHERNVSTDNLRISNRAHVILPYHLKLDEVEEERKGANKIGTTKKGIGPAYMDKAARIGIRIADLLDRDAFAEKLERNLEEKNRLLEKMYETEGFKLEDILDEYYEYGQQIKKYVCDTSVVLNDALDEGRRVLFEGAQGVMLDIDQGTYPFVTSSNPVAAVSQSVLVSARPKIKHVVGVSKAYTTRVGDGPFPTELKDEIGDQIREVGREYGTTTGRPPRVGWFDSVVVRHARRVSGITDLSLNSIDVLAGIETLKICVRYRYKGEIIEEFPASLKALAECEPVYEEMPGWTEDITGAKSLSELPENARHYLERVSQLTGIPLSIFSVGPDRSQTNVLRSVYRAN
Complex: IMP_A_8(1IWE) / Model_46(1IWE/A) = [4.7] Download641.6213.10MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGNNAGHTIKFDGITYKLHLIPSGIFYKDKTCVIGNGMVVDPKALVTELAYLHERNVSTDNLRISNRAHVILPYHLKLDEVEEERKGANKIGTTKKGIGPAYMDKAARIGIRIADLLDRDAFAEKLERNLEEKNRLLEKMYETEGFKLEDILDEYYEYGQQIKKYVCDTSVVLNDALDEGRRVLFEGAQGVMLDIDQGTYPFVTSSNPVAAVSQSVLVSARPKIKHVVGVSKAYTTRVGDGPFPTELKDEIGDQIREVGREYGTTTGRPPRVGWFDSVVVRHARRVSGITDLSLNSIDVLAGIETLKICVRYRYKGEIIEEFPASLKALAECEPVYEEMPGWTEDITGAKSLSELPENARHYLERVSQLTGIPLSIFSVGPDRSQTNVLRSVYRAN
Complex: DPO_A_3(1KKF) / Model_6(1KKF/A) = [4.9] Download326.3710.65MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGNNAGHTIKFDGITYKLHLIPSGIFYKDKTCVIGNGMVVDPKALVTELAYLHERNVSTDNLRISNRAHVILPYHLKLDEVEEERKGANKIGTTKKGIGPAYMDKAARIGIRIADLLDRDAFAEKLERNLEEKNRLLEKMYETEGFKLEDILDEYYEYGQQIKKYVCDTSVVLNDALDEGRRVLFEGAQGVMLDIDQGTYPFVTSSNPVAAVSQSVLVSARPKIKHVVGVSKAYTTRVGDGPFPTELKDEIGDQIREVGREYGTTTGRPPRVGWFDSVVVRHARRVSGITDLSLNSIDVLAGIETLKICVRYRYKGEIIEEFPASLKALAECEPVYEEMPGWTEDITGAKSLSELPENARHYLERVSQLTGIPLSIFSVGPDRSQTNVLRSVYRAN
Consensus
[pKd Mean = 4.38]
-568
(s=245)
14
(s=3)
MSSVVVVGTQWGDEGKGKITDFLSENAEVIARYQGGNNAGHTIKFDGITYKLHLIPSGIFYKDKTCVIGNGMVVDPKALVTELAYLHERNVSTDNLRISNRAHVILPYHLKLDEVEEERKGANKIGTTKKGIGPAYMDKAARIGIRIADLLDRDAFAEKLERNLEEKNRLLEKMYETEGFKLEDILDEYYEYGQQIKKYVCDTSVVLNDALDEGRRVLFEGAQGVMLDIDQGTYPFVTSSNPVAAVSQSVLVSARPKIKHVVGVSKAYTTRVGDGPFPTELKDEIGDQIREVGREYGTTTGRPPRVGWFDSVVVRHARRVSGITDLSLNSIDVLAGIETLKICVRYRYKGEIIEEFPASLKALAECEPVYEEMPGWTEDITGAKSLSELPENARHYLERVSQLTGIPLSIFSVGPDRSQTNVLRSVYRAN