Study : Rv3140 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C2_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 C2_S1
Complex: CO8_B_7(3MDE) / Model_52(3MDE/B) = [6.1] Download2540.7530.42MAINLELPRKLQAIIVKTHQGAAEMMRPIARKYDLKEHAYPVELDTLINLFEGAAESFNFAGAHSLRDEDEGKDENHNGANMAAVVQTMEASWGDVAMMLSLPYQGLGNAAISAVATDEQLERLGKVWAAMAITEPEFGSDSAAVSTTATLDGDEYVINGEKIFVTAGSRATHIVVWATLDKSLGRPAIKSFIVPREHPGVTVERLEHKLGIKGSDTAVIRFDNARIPKGNLLGNPEIEVGKGFAGVMETFDNTRPIVAAMAVGIGRAALEEIRSVLTGAGVEISYDKPSHTQSAAAAEFLRMEADWEASYLLSLRAAWQADNNIPNSKEASMSKAKAGRMASDVTCKTVELAGTTGYSEQSLLEKWARDSKILDIFEGTQQIQQLVVARRLLGLSSSELK
Complex: FAD_A_5(3MDD) / Model_13(3MDD/A) = [6.3] Download1026.6424.50MAINLELPRKLQAIIVKTHQGAAEMMRPIARKYDLKEHAYPVELDTLINLFEGAAESFNFAGAHSLRDEDEGKDENHNGANMAAVVQTMEASWGDVAMMLSLPYQGLGNAAISAVATDEQLERLGKVWAAMAITEPEFGSDSAAVSTTATLDGDEYVINGEKIFVTAGSRATHIVVWATLDKSLGRPAIKSFIVPREHPGVTVERLEHKLGIKGSDTAVIRFDNARIPKGNLLGNPEIEVGKGFAGVMETFDNTRPIVAAMAVGIGRAALEEIRSVLTGAGVEISYDKPSHTQSAAAAEFLRMEADWEASYLLSLRAAWQADNNIPNSKEASMSKAKAGRMASDVTCKTVELAGTTGYSEQSLLEKWARDSKILDIFEGTQQIQQLVVARRLLGLSSSELK
Complex: FAD_A_5(3MDD) / Model_79(3MDD/A) = [6.4] Download914.5823.81MAINLELPRKLQAIIVKTHQGAAEMMRPIARKYDLKEHAYPVELDTLINLFEGAAESFNFAGAHSLRDEDEGKDENHNGANMAAVVQTMEASWGDVAMMLSLPYQGLGNAAISAVATDEQLERLGKVWAAMAITEPEFGSDSAAVSTTATLDGDEYVINGEKIFVTAGSRATHIVVWATLDKSLGRPAIKSFIVPREHPGVTVERLEHKLGIKGSDTAVIRFDNARIPKGNLLGNPEIEVGKGFAGVMETFDNTRPIVAAMAVGIGRAALEEIRSVLTGAGVEISYDKPSHTQSAAAAEFLRMEADWEASYLLSLRAAWQADNNIPNSKEASMSKAKAGRMASDVTCKTVELAGTTGYSEQSLLEKWARDSKILDIFEGTQQIQQLVVARRLLGLSSSELK
Complex: FAD_B_7(3MDD) / Model_53(3MDD/B) = [6.4] Download690.3725.03MAINLELPRKLQAIIVKTHQGAAEMMRPIARKYDLKEHAYPVELDTLINLFEGAAESFNFAGAHSLRDEDEGKDENHNGANMAAVVQTMEASWGDVAMMLSLPYQGLGNAAISAVATDEQLERLGKVWAAMAITEPEFGSDSAAVSTTATLDGDEYVINGEKIFVTAGSRATHIVVWATLDKSLGRPAIKSFIVPREHPGVTVERLEHKLGIKGSDTAVIRFDNARIPKGNLLGNPEIEVGKGFAGVMETFDNTRPIVAAMAVGIGRAALEEIRSVLTGAGVEISYDKPSHTQSAAAAEFLRMEADWEASYLLSLRAAWQADNNIPNSKEASMSKAKAGRMASDVTCKTVELAGTTGYSEQSLLEKWARDSKILDIFEGTQQIQQLVVARRLLGLSSSELK
Complex: FAD_C_3(2DVL) / Model_66(2DVL/A) = [6.7] Download784.1319.65MAINLELPRKLQAIIVKTHQGAAEMMRPIARKYDLKEHAYPVELDTLINLFEGAAESFNFAGAHSLRDEDEGKDENHNGANMAAVVQTMEASWGDVAMMLSLPYQGLGNAAISAVATDEQLERLGKVWAAMAITEPEFGSDSAAVSTTATLDGDEYVINGEKIFVTAGSRATHIVVWATLDKSLGRPAIKSFIVPREHPGVTVERLEHKLGIKGSDTAVIRFDNARIPKGNLLGNPEIEVGKGFAGVMETFDNTRPIVAAMAVGIGRAALEEIRSVLTGAGVEISYDKPSHTQSAAAAEFLRMEADWEASYLLSLRAAWQADNNIPNSKEASMSKAKAGRMASDVTCKTVELAGTTGYSEQSLLEKWARDSKILDIFEGTQQIQQLVVARRLLGLSSSELK
Consensus
[pKd Mean = 6.38]		-1191
(s=684)		24
(s=3)		MAINLELPRKLQAIIVKTHQGAAEMMRPIARKYDLKEHAYPVELDTLINLFEGAAESFNFAGAHSLRDEDEGKDENHNGANMAAVVQTMEASWGDVAMMLSLPYQGLGNAAISAVATDEQLERLGKVWAAMAITEPEFGSDSAAVSTTATLDGDEYVINGEKIFVTAGSRATHIVVWATLDKSLGRPAIKSFIVPREHPGVTVERLEHKLGIKGSDTAVIRFDNARIPKGNLLGNPEIEVGKGFAGVMETFDNTRPIVAAMAVGIGRAALEEIRSVLTGAGVEISYDKPSHTQSAAAAEFLRMEADWEASYLLSLRAAWQADNNIPNSKEASMSKAKAGRMASDVTCKTVELAGTTGYSEQSLLEKWARDSKILDIFEGTQQIQQLVVARRLLGLSSSELK