Study : Rv0322 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C3_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 C3_S1
Complex: UPG_A_2(3VTF) / Model_112(3VTF/A) = [6.7] Download1270.8014.22MRCSVFGTGYLGATHAVGMAQLGHEVVGVDIDPGKVAKLAGGDIPFYEPGLRKLLTDNLAAGRLRFTTDYDMAADFADVHFLGVGTPQKIGEYGADLRHVHAVIDALVPRLVRASILVGKSTVPVGTAAELGHRAGALAPRGVDVEIAWNPEFLREGFAVHDTLNPDRIVLGVQDDSTRAEVAVRELYAPLLAAGVPFLVTDLQTAELVKVSANAFLATKISFINAISEVCEAAGADVSQLADALGYDPRIGRQCLNAGLGFGGGCLPKDIRAFMARAGELGADQALTFLREVDSINMRRRTKMVELATTACGGSLLGANIAVLGAAFKPESDDVRDSPALNVAGQLQLNGATVHVYDPKALDNAHRLFPTLNYAVSVAEACERADAVLVLTEWREFIDLEPADLANRVRARVIVDGRNCLDVTRWRRAGWRVFRLGVPRLGH
Complex: UPG_A_2(3VTF) / Model_6(3VTF/A) = [6.7] Download1385.7714.22MRCSVFGTGYLGATHAVGMAQLGHEVVGVDIDPGKVAKLAGGDIPFYEPGLRKLLTDNLAAGRLRFTTDYDMAADFADVHFLGVGTPQKIGEYGADLRHVHAVIDALVPRLVRASILVGKSTVPVGTAAELGHRAGALAPRGVDVEIAWNPEFLREGFAVHDTLNPDRIVLGVQDDSTRAEVAVRELYAPLLAAGVPFLVTDLQTAELVKVSANAFLATKISFINAISEVCEAAGADVSQLADALGYDPRIGRQCLNAGLGFGGGCLPKDIRAFMARAGELGADQALTFLREVDSINMRRRTKMVELATTACGGSLLGANIAVLGAAFKPESDDVRDSPALNVAGQLQLNGATVHVYDPKALDNAHRLFPTLNYAVSVAEACERADAVLVLTEWREFIDLEPADLANRVRARVIVDGRNCLDVTRWRRAGWRVFRLGVPRLGH
Complex: NAD_A_3(4A7P) / Model_1(4A7P/A) = [7.9] Download1661.4917.00MRCSVFGTGYLGATHAVGMAQLGHEVVGVDIDPGKVAKLAGGDIPFYEPGLRKLLTDNLAAGRLRFTTDYDMAADFADVHFLGVGTPQKIGEYGADLRHVHAVIDALVPRLVRASILVGKSTVPVGTAAELGHRAGALAPRGVDVEIAWNPEFLREGFAVHDTLNPDRIVLGVQDDSTRAEVAVRELYAPLLAAGVPFLVTDLQTAELVKVSANAFLATKISFINAISEVCEAAGADVSQLADALGYDPRIGRQCLNAGLGFGGGCLPKDIRAFMARAGELGADQALTFLREVDSINMRRRTKMVELATTACGGSLLGANIAVLGAAFKPESDDVRDSPALNVAGQLQLNGATVHVYDPKALDNAHRLFPTLNYAVSVAEACERADAVLVLTEWREFIDLEPADLANRVRARVIVDGRNCLDVTRWRRAGWRVFRLGVPRLGH
Complex: NAD_A_3(4A7P) / Model_107(4A7P/A) = [7.9] Download1788.3417.84MRCSVFGTGYLGATHAVGMAQLGHEVVGVDIDPGKVAKLAGGDIPFYEPGLRKLLTDNLAAGRLRFTTDYDMAADFADVHFLGVGTPQKIGEYGADLRHVHAVIDALVPRLVRASILVGKSTVPVGTAAELGHRAGALAPRGVDVEIAWNPEFLREGFAVHDTLNPDRIVLGVQDDSTRAEVAVRELYAPLLAAGVPFLVTDLQTAELVKVSANAFLATKISFINAISEVCEAAGADVSQLADALGYDPRIGRQCLNAGLGFGGGCLPKDIRAFMARAGELGADQALTFLREVDSINMRRRTKMVELATTACGGSLLGANIAVLGAAFKPESDDVRDSPALNVAGQLQLNGATVHVYDPKALDNAHRLFPTLNYAVSVAEACERADAVLVLTEWREFIDLEPADLANRVRARVIVDGRNCLDVTRWRRAGWRVFRLGVPRLGH
Complex: NAD_A_3(4XR9) / Model_94(4XR9/A) = [8.9] Download1686.4417.29MRCSVFGTGYLGATHAVGMAQLGHEVVGVDIDPGKVAKLAGGDIPFYEPGLRKLLTDNLAAGRLRFTTDYDMAADFADVHFLGVGTPQKIGEYGADLRHVHAVIDALVPRLVRASILVGKSTVPVGTAAELGHRAGALAPRGVDVEIAWNPEFLREGFAVHDTLNPDRIVLGVQDDSTRAEVAVRELYAPLLAAGVPFLVTDLQTAELVKVSANAFLATKISFINAISEVCEAAGADVSQLADALGYDPRIGRQCLNAGLGFGGGCLPKDIRAFMARAGELGADQALTFLREVDSINMRRRTKMVELATTACGGSLLGANIAVLGAAFKPESDDVRDSPALNVAGQLQLNGATVHVYDPKALDNAHRLFPTLNYAVSVAEACERADAVLVLTEWREFIDLEPADLANRVRARVIVDGRNCLDVTRWRRAGWRVFRLGVPRLGH
Consensus
[pKd Mean = 7.62]		-1558
(s=196)		16
(s=1)		MRCSVFGTGYLGATHAVGMAQLGHEVVGVDIDPGKVAKLAGGDIPFYEPGLRKLLTDNLAAGRLRFTTDYDMAADFADVHFLGVGTPQKIGEYGADLRHVHAVIDALVPRLVRASILVGKSTVPVGTAAELGHRAGALAPRGVDVEIAWNPEFLREGFAVHDTLNPDRIVLGVQDDSTRAEVAVRELYAPLLAAGVPFLVTDLQTAELVKVSANAFLATKISFINAISEVCEAAGADVSQLADALGYDPRIGRQCLNAGLGFGGGCLPKDIRAFMARAGELGADQALTFLREVDSINMRRRTKMVELATTACGGSLLGANIAVLGAAFKPESDDVRDSPALNVAGQLQLNGATVHVYDPKALDNAHRLFPTLNYAVSVAEACERADAVLVLTEWREFIDLEPADLANRVRARVIVDGRNCLDVTRWRRAGWRVFRLGVPRLGH