Study : Rv0949 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C6_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 C6_S1
Complex: NACID_D_2(2PJR) / Model_31(2PJR/G) = [3.1] Download--MSVHATDAKPPGPSPADQLLDGLNPQQRQAVVHEGSPLLIVAGAGSGKTAVLTRRIAYLMAARGVGVGQILAITFTNKAAAEMRERVVGLVGEKARYMWVSTFHSTCVRILRNQAALIEGLNSNFSIYDADDSRRLLQMVGRDLGLDIKRYSPRLLANAISNLKNELIDPHQALAGLTEDSDDLARAVASVYDEYQRRLRAANALDFDDLIGETVAVLQAFPQIAQYYRRRFRHVLVDEYQDTNHAQYVLVRELVGRDSNDGIPPGELCVVGDADQSIYAFRGATIRNIEDFERDYPDTRTILLEQNYRSTQNILSAANSVIARNAGRREKRLWTDAGAGELIVGYVADNEHDEARFVAEEIDALAEGSEITYNDVAVFYRTNNSSRSLEEVLIRAGIPYKVVGGVRFYERKEIRDIVAYLRVLDNPGDAVSLRRILNTPRRGIGDRAEACVAVYAENTGVGFGDALVAAAQGKVPMLNTRAEKAIAGFVEMFDELRGRLDDDLGELVEAVLERTGYRRELEASTDPQELARLDNLNELVSVAHEFSTDRENAAALGPDDEDVPDTGVLADFLERVSLVADADEIPEHGAGVVTLMTLHTAKGLEFPVVFVTGWEDGMFPHMRALDNPTELSEERRLAYVGITRARQRLYVSRAIVRSSWGQPMLNPESRFLREIPQELIDWRRTAPKPSFSAPVSGAGRFGSARPSPTRSGASRRPLLVLQVGDRVTHDKYGLGRVEEVSGVGESAMSLIDFGSSGRVKLMHNHAPVTKL
Complex: NACID_C_1(2PJR) / Model_32(2PJR/B) = [4.2] Download--MSVHATDAKPPGPSPADQLLDGLNPQQRQAVVHEGSPLLIVAGAGSGKTAVLTRRIAYLMAARGVGVGQILAITFTNKAAAEMRERVVGLVGEKARYMWVSTFHSTCVRILRNQAALIEGLNSNFSIYDADDSRRLLQMVGRDLGLDIKRYSPRLLANAISNLKNELIDPHQALAGLTEDSDDLARAVASVYDEYQRRLRAANALDFDDLIGETVAVLQAFPQIAQYYRRRFRHVLVDEYQDTNHAQYVLVRELVGRDSNDGIPPGELCVVGDADQSIYAFRGATIRNIEDFERDYPDTRTILLEQNYRSTQNILSAANSVIARNAGRREKRLWTDAGAGELIVGYVADNEHDEARFVAEEIDALAEGSEITYNDVAVFYRTNNSSRSLEEVLIRAGIPYKVVGGVRFYERKEIRDIVAYLRVLDNPGDAVSLRRILNTPRRGIGDRAEACVAVYAENTGVGFGDALVAAAQGKVPMLNTRAEKAIAGFVEMFDELRGRLDDDLGELVEAVLERTGYRRELEASTDPQELARLDNLNELVSVAHEFSTDRENAAALGPDDEDVPDTGVLADFLERVSLVADADEIPEHGAGVVTLMTLHTAKGLEFPVVFVTGWEDGMFPHMRALDNPTELSEERRLAYVGITRARQRLYVSRAIVRSSWGQPMLNPESRFLREIPQELIDWRRTAPKPSFSAPVSGAGRFGSARPSPTRSGASRRPLLVLQVGDRVTHDKYGLGRVEEVSGVGESAMSLIDFGSSGRVKLMHNHAPVTKL
Complex: NACID_C_1(2IS1) / Model_5(2IS1/A) = [4.3] Download--MSVHATDAKPPGPSPADQLLDGLNPQQRQAVVHEGSPLLIVAGAGSGKTAVLTRRIAYLMAARGVGVGQILAITFTNKAAAEMRERVVGLVGEKARYMWVSTFHSTCVRILRNQAALIEGLNSNFSIYDADDSRRLLQMVGRDLGLDIKRYSPRLLANAISNLKNELIDPHQALAGLTEDSDDLARAVASVYDEYQRRLRAANALDFDDLIGETVAVLQAFPQIAQYYRRRFRHVLVDEYQDTNHAQYVLVRELVGRDSNDGIPPGELCVVGDADQSIYAFRGATIRNIEDFERDYPDTRTILLEQNYRSTQNILSAANSVIARNAGRREKRLWTDAGAGELIVGYVADNEHDEARFVAEEIDALAEGSEITYNDVAVFYRTNNSSRSLEEVLIRAGIPYKVVGGVRFYERKEIRDIVAYLRVLDNPGDAVSLRRILNTPRRGIGDRAEACVAVYAENTGVGFGDALVAAAQGKVPMLNTRAEKAIAGFVEMFDELRGRLDDDLGELVEAVLERTGYRRELEASTDPQELARLDNLNELVSVAHEFSTDRENAAALGPDDEDVPDTGVLADFLERVSLVADADEIPEHGAGVVTLMTLHTAKGLEFPVVFVTGWEDGMFPHMRALDNPTELSEERRLAYVGITRARQRLYVSRAIVRSSWGQPMLNPESRFLREIPQELIDWRRTAPKPSFSAPVSGAGRFGSARPSPTRSGASRRPLLVLQVGDRVTHDKYGLGRVEEVSGVGESAMSLIDFGSSGRVKLMHNHAPVTKL
Complex: CHAIN_K_5(4C30) / Model_25(4C30/F) = [4.5] Download--MSVHATDAKPPGPSPADQLLDGLNPQQRQAVVHEGSPLLIVAGAGSGKTAVLTRRIAYLMAARGVGVGQILAITFTNKAAAEMRERVVGLVGEKARYMWVSTFHSTCVRILRNQAALIEGLNSNFSIYDADDSRRLLQMVGRDLGLDIKRYSPRLLANAISNLKNELIDPHQALAGLTEDSDDLARAVASVYDEYQRRLRAANALDFDDLIGETVAVLQAFPQIAQYYRRRFRHVLVDEYQDTNHAQYVLVRELVGRDSNDGIPPGELCVVGDADQSIYAFRGATIRNIEDFERDYPDTRTILLEQNYRSTQNILSAANSVIARNAGRREKRLWTDAGAGELIVGYVADNEHDEARFVAEEIDALAEGSEITYNDVAVFYRTNNSSRSLEEVLIRAGIPYKVVGGVRFYERKEIRDIVAYLRVLDNPGDAVSLRRILNTPRRGIGDRAEACVAVYAENTGVGFGDALVAAAQGKVPMLNTRAEKAIAGFVEMFDELRGRLDDDLGELVEAVLERTGYRRELEASTDPQELARLDNLNELVSVAHEFSTDRENAAALGPDDEDVPDTGVLADFLERVSLVADADEIPEHGAGVVTLMTLHTAKGLEFPVVFVTGWEDGMFPHMRALDNPTELSEERRLAYVGITRARQRLYVSRAIVRSSWGQPMLNPESRFLREIPQELIDWRRTAPKPSFSAPVSGAGRFGSARPSPTRSGASRRPLLVLQVGDRVTHDKYGLGRVEEVSGVGESAMSLIDFGSSGRVKLMHNHAPVTKL
Complex: CHAIN_Y_8(4C30) / Model_26(4C30/D) = [4.5] Download--MSVHATDAKPPGPSPADQLLDGLNPQQRQAVVHEGSPLLIVAGAGSGKTAVLTRRIAYLMAARGVGVGQILAITFTNKAAAEMRERVVGLVGEKARYMWVSTFHSTCVRILRNQAALIEGLNSNFSIYDADDSRRLLQMVGRDLGLDIKRYSPRLLANAISNLKNELIDPHQALAGLTEDSDDLARAVASVYDEYQRRLRAANALDFDDLIGETVAVLQAFPQIAQYYRRRFRHVLVDEYQDTNHAQYVLVRELVGRDSNDGIPPGELCVVGDADQSIYAFRGATIRNIEDFERDYPDTRTILLEQNYRSTQNILSAANSVIARNAGRREKRLWTDAGAGELIVGYVADNEHDEARFVAEEIDALAEGSEITYNDVAVFYRTNNSSRSLEEVLIRAGIPYKVVGGVRFYERKEIRDIVAYLRVLDNPGDAVSLRRILNTPRRGIGDRAEACVAVYAENTGVGFGDALVAAAQGKVPMLNTRAEKAIAGFVEMFDELRGRLDDDLGELVEAVLERTGYRRELEASTDPQELARLDNLNELVSVAHEFSTDRENAAALGPDDEDVPDTGVLADFLERVSLVADADEIPEHGAGVVTLMTLHTAKGLEFPVVFVTGWEDGMFPHMRALDNPTELSEERRLAYVGITRARQRLYVSRAIVRSSWGQPMLNPESRFLREIPQELIDWRRTAPKPSFSAPVSGAGRFGSARPSPTRSGASRRPLLVLQVGDRVTHDKYGLGRVEEVSGVGESAMSLIDFGSSGRVKLMHNHAPVTKL
Consensus
[pKd Mean = 4.12]
-0
(s=0)
0
(s=0)
MSVHATDAKPPGPSPADQLLDGLNPQQRQAVVHEGSPLLIVAGAGSGKTAVLTRRIAYLMAARGVGVGQILAITFTNKAAAEMRERVVGLVGEKARYMWVSTFHSTCVRILRNQAALIEGLNSNFSIYDADDSRRLLQMVGRDLGLDIKRYSPRLLANAISNLKNELIDPHQALAGLTEDSDDLARAVASVYDEYQRRLRAANALDFDDLIGETVAVLQAFPQIAQYYRRRFRHVLVDEYQDTNHAQYVLVRELVGRDSNDGIPPGELCVVGDADQSIYAFRGATIRNIEDFERDYPDTRTILLEQNYRSTQNILSAANSVIARNAGRREKRLWTDAGAGELIVGYVADNEHDEARFVAEEIDALAEGSEITYNDVAVFYRTNNSSRSLEEVLIRAGIPYKVVGGVRFYERKEIRDIVAYLRVLDNPGDAVSLRRILNTPRRGIGDRAEACVAVYAENTGVGFGDALVAAAQGKVPMLNTRAEKAIAGFVEMFDELRGRLDDDLGELVEAVLERTGYRRELEASTDPQELARLDNLNELVSVAHEFSTDRENAAALGPDDEDVPDTGVLADFLERVSLVADADEIPEHGAGVVTLMTLHTAKGLEFPVVFVTGWEDGMFPHMRALDNPTELSEERRLAYVGITRARQRLYVSRAIVRSSWGQPMLNPESRFLREIPQELIDWRRTAPKPSFSAPVSGAGRFGSARPSPTRSGASRRPLLVLQVGDRVTHDKYGLGRVEEVSGVGESAMSLIDFGSSGRVKLMHNHAPVTKL