Study : Lmo2100 (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: PLP_C_4(3AOV) / Model_25(3AOV/C) = [3.4] Download376.6214.42MWRLTGNSSLPIYLQIVDLIETKIMNGELLPEEKLPPERQLAEMFGVNRSTVVRALDELTARAVIIRKQGSGTTVNAEKWGLFAGQSTNWRHYLTQGGFTPAVPYIRQAGVMERANSDNVIDAASGELPLEMTPKMETPSLSWQSFIAEEQQEDEAGYKPLRETIQKQMKEAYGLQTRSEQIFITSGAQQALFLITQCLLKPGDAVAIESPSYFYSLSLFQSAGLRIFALPMDEDGVVISELRDLYHKHRVKMVFVNPTFQNPTGLVMSLKRRKELVKICAHLQIPIVEDDPFSELGALDNQIPAPLKRLDTDNVLYIGSLSKIMGSTTRIGWLIGPTAVIERLALARQEMDFGLSIFPQVLANSVLNTAGYKAHLLQLHHVLEQRRDDLIEAFEAILPSEVTFIKPKGGFHLWVKLPVEFRSVRDFDIFLANDLLVMPGFLFGVKEAVIRVTYARLEKKEARRVAEIIKQILVSKKCEEA
Complex: PLP_C_5(3AOW) / Model_24(3AOW/C) = [3.9] Download464.8114.42MWRLTGNSSLPIYLQIVDLIETKIMNGELLPEEKLPPERQLAEMFGVNRSTVVRALDELTARAVIIRKQGSGTTVNAEKWGLFAGQSTNWRHYLTQGGFTPAVPYIRQAGVMERANSDNVIDAASGELPLEMTPKMETPSLSWQSFIAEEQQEDEAGYKPLRETIQKQMKEAYGLQTRSEQIFITSGAQQALFLITQCLLKPGDAVAIESPSYFYSLSLFQSAGLRIFALPMDEDGVVISELRDLYHKHRVKMVFVNPTFQNPTGLVMSLKRRKELVKICAHLQIPIVEDDPFSELGALDNQIPAPLKRLDTDNVLYIGSLSKIMGSTTRIGWLIGPTAVIERLALARQEMDFGLSIFPQVLANSVLNTAGYKAHLLQLHHVLEQRRDDLIEAFEAILPSEVTFIKPKGGFHLWVKLPVEFRSVRDFDIFLANDLLVMPGFLFGVKEAVIRVTYARLEKKEARRVAEIIKQILVSKKCEEA
Complex: PLP_A_3(1WST) / Model_7(1WST/A) = [4.0] Download643.7420.84MWRLTGNSSLPIYLQIVDLIETKIMNGELLPEEKLPPERQLAEMFGVNRSTVVRALDELTARAVIIRKQGSGTTVNAEKWGLFAGQSTNWRHYLTQGGFTPAVPYIRQAGVMERANSDNVIDAASGELPLEMTPKMETPSLSWQSFIAEEQQEDEAGYKPLRETIQKQMKEAYGLQTRSEQIFITSGAQQALFLITQCLLKPGDAVAIESPSYFYSLSLFQSAGLRIFALPMDEDGVVISELRDLYHKHRVKMVFVNPTFQNPTGLVMSLKRRKELVKICAHLQIPIVEDDPFSELGALDNQIPAPLKRLDTDNVLYIGSLSKIMGSTTRIGWLIGPTAVIERLALARQEMDFGLSIFPQVLANSVLNTAGYKAHLLQLHHVLEQRRDDLIEAFEAILPSEVTFIKPKGGFHLWVKLPVEFRSVRDFDIFLANDLLVMPGFLFGVKEAVIRVTYARLEKKEARRVAEIIKQILVSKKCEEA
Complex: PLP_C_6(3ATH) / Model_23(3ATH/C) = [4.0] Download429.3617.78MWRLTGNSSLPIYLQIVDLIETKIMNGELLPEEKLPPERQLAEMFGVNRSTVVRALDELTARAVIIRKQGSGTTVNAEKWGLFAGQSTNWRHYLTQGGFTPAVPYIRQAGVMERANSDNVIDAASGELPLEMTPKMETPSLSWQSFIAEEQQEDEAGYKPLRETIQKQMKEAYGLQTRSEQIFITSGAQQALFLITQCLLKPGDAVAIESPSYFYSLSLFQSAGLRIFALPMDEDGVVISELRDLYHKHRVKMVFVNPTFQNPTGLVMSLKRRKELVKICAHLQIPIVEDDPFSELGALDNQIPAPLKRLDTDNVLYIGSLSKIMGSTTRIGWLIGPTAVIERLALARQEMDFGLSIFPQVLANSVLNTAGYKAHLLQLHHVLEQRRDDLIEAFEAILPSEVTFIKPKGGFHLWVKLPVEFRSVRDFDIFLANDLLVMPGFLFGVKEAVIRVTYARLEKKEARRVAEIIKQILVSKKCEEA
Complex: PLP_A_3(3AOW) / Model_59(3AOW/A) = [4.1] Download485.6016.32MWRLTGNSSLPIYLQIVDLIETKIMNGELLPEEKLPPERQLAEMFGVNRSTVVRALDELTARAVIIRKQGSGTTVNAEKWGLFAGQSTNWRHYLTQGGFTPAVPYIRQAGVMERANSDNVIDAASGELPLEMTPKMETPSLSWQSFIAEEQQEDEAGYKPLRETIQKQMKEAYGLQTRSEQIFITSGAQQALFLITQCLLKPGDAVAIESPSYFYSLSLFQSAGLRIFALPMDEDGVVISELRDLYHKHRVKMVFVNPTFQNPTGLVMSLKRRKELVKICAHLQIPIVEDDPFSELGALDNQIPAPLKRLDTDNVLYIGSLSKIMGSTTRIGWLIGPTAVIERLALARQEMDFGLSIFPQVLANSVLNTAGYKAHLLQLHHVLEQRRDDLIEAFEAILPSEVTFIKPKGGFHLWVKLPVEFRSVRDFDIFLANDLLVMPGFLFGVKEAVIRVTYARLEKKEARRVAEIIKQILVSKKCEEA
Consensus
[pKd Mean = 3.88]		-480
(s=89)		16
(s=2)		MWRLTGNSSLPIYLQIVDLIETKIMNGELLPEEKLPPERQLAEMFGVNRSTVVRALDELTARAVIIRKQGSGTTVNAEKWGLFAGQSTNWRHYLTQGGFTPAVPYIRQAGVMERANSDNVIDAASGELPLEMTPKMETPSLSWQSFIAEEQQEDEAGYKPLRETIQKQMKEAYGLQTRSEQIFITSGAQQALFLITQCLLKPGDAVAIESPSYFYSLSLFQSAGLRIFALPMDEDGVVISELRDLYHKHRVKMVFVNPTFQNPTGLVMSLKRRKELVKICAHLQIPIVEDDPFSELGALDNQIPAPLKRLDTDNVLYIGSLSKIMGSTTRIGWLIGPTAVIERLALARQEMDFGLSIFPQVLANSVLNTAGYKAHLLQLHHVLEQRRDDLIEAFEAILPSEVTFIKPKGGFHLWVKLPVEFRSVRDFDIFLANDLLVMPGFLFGVKEAVIRVTYARLEKKEARRVAEIIKQILVSKKCEEA