Study : PA1529 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C4_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 C4_S1
Complex: 0XT_B_6(4GLW) / Model_31(4GLW/B) = [3.4] Download661.3534.76MTDTQAAAERIAQLRTELDTHNYRYYVLDEPSIPDAEYDRLFRELQALEAEYPQLLTPDSPTQRVSGTPASAFGEVRHEIPMLSLGNAFEEQDLLDFDRRVREGLADLLPGGDLLGGGAEVEYSCEPKLDGLAVSLLYERGQLVRGATRGDGSTGEDITSNVRTIRNVPLKLHGEGWPEILEVRGEVFMSKAGFEALNAKAVETGGKTFANPRNAAAGSLRQLDSKITASRPLEFCAYGFGQVSGTLPDTQVGILEAFRGWGIPISRELRLVKGAQACRDYYDDIGRRRDALAYEIDGVVFKVNRIAFQRELGFRAREPRWAIAHKFPAREELTELLGVEFQVGRTGAVTPVARLKPVQVAGVTVSNATLHNMDEVARLGLRIGDTVVIRRAGDVIPQVMQVVLERRPADAQAIEVPEHCPVCGSAVERTQLVKRSKGKESISEGAIYRCVGRLSCQAQLKQAIIHFVSRRAMDIDGLGDKIVEQLVDRGLVASPADLYTLTYEQVFELEGFAELSTNNLLTAIADSRKPSLARFIFALGIPDVGEETAKLLARSLGSLERIGKALPEVLTYLPDVGAEVAYEIHNFFADEHNRQVIAQLRDAEHGVQLQEEGEVAAEFAACASLAGFIDKLNIPFIAATGAEKLASRFGSLDGIIRADWLDLRQVERLPERAAKSLRDFFDEPANVQRALAIEAQLREFGMHWQSERKAVEGLPLAGQTWVLTGTLEAMSRDVAKDKLEGLGAKVAGSVSAKTHCVVAGPGAGSKLAKANELGVKVLDEDGLLKLFDEHGVAR
Complex: 0XT_A_4(4GLW) / Model_32(4GLW/A) = [3.7] Download699.7735.74MTDTQAAAERIAQLRTELDTHNYRYYVLDEPSIPDAEYDRLFRELQALEAEYPQLLTPDSPTQRVSGTPASAFGEVRHEIPMLSLGNAFEEQDLLDFDRRVREGLADLLPGGDLLGGGAEVEYSCEPKLDGLAVSLLYERGQLVRGATRGDGSTGEDITSNVRTIRNVPLKLHGEGWPEILEVRGEVFMSKAGFEALNAKAVETGGKTFANPRNAAAGSLRQLDSKITASRPLEFCAYGFGQVSGTLPDTQVGILEAFRGWGIPISRELRLVKGAQACRDYYDDIGRRRDALAYEIDGVVFKVNRIAFQRELGFRAREPRWAIAHKFPAREELTELLGVEFQVGRTGAVTPVARLKPVQVAGVTVSNATLHNMDEVARLGLRIGDTVVIRRAGDVIPQVMQVVLERRPADAQAIEVPEHCPVCGSAVERTQLVKRSKGKESISEGAIYRCVGRLSCQAQLKQAIIHFVSRRAMDIDGLGDKIVEQLVDRGLVASPADLYTLTYEQVFELEGFAELSTNNLLTAIADSRKPSLARFIFALGIPDVGEETAKLLARSLGSLERIGKALPEVLTYLPDVGAEVAYEIHNFFADEHNRQVIAQLRDAEHGVQLQEEGEVAAEFAACASLAGFIDKLNIPFIAATGAEKLASRFGSLDGIIRADWLDLRQVERLPERAAKSLRDFFDEPANVQRALAIEAQLREFGMHWQSERKAVEGLPLAGQTWVLTGTLEAMSRDVAKDKLEGLGAKVAGSVSAKTHCVVAGPGAGSKLAKANELGVKVLDEDGLLKLFDEHGVAR
Complex: AMP_A_5(1DGS) / Model_5(1DGS/A) = [4.1] Download919.0411.39MTDTQAAAERIAQLRTELDTHNYRYYVLDEPSIPDAEYDRLFRELQALEAEYPQLLTPDSPTQRVSGTPASAFGEVRHEIPMLSLGNAFEEQDLLDFDRRVREGLADLLPGGDLLGGGAEVEYSCEPKLDGLAVSLLYERGQLVRGATRGDGSTGEDITSNVRTIRNVPLKLHGEGWPEILEVRGEVFMSKAGFEALNAKAVETGGKTFANPRNAAAGSLRQLDSKITASRPLEFCAYGFGQVSGTLPDTQVGILEAFRGWGIPISRELRLVKGAQACRDYYDDIGRRRDALAYEIDGVVFKVNRIAFQRELGFRAREPRWAIAHKFPAREELTELLGVEFQVGRTGAVTPVARLKPVQVAGVTVSNATLHNMDEVARLGLRIGDTVVIRRAGDVIPQVMQVVLERRPADAQAIEVPEHCPVCGSAVERTQLVKRSKGKESISEGAIYRCVGRLSCQAQLKQAIIHFVSRRAMDIDGLGDKIVEQLVDRGLVASPADLYTLTYEQVFELEGFAELSTNNLLTAIADSRKPSLARFIFALGIPDVGEETAKLLARSLGSLERIGKALPEVLTYLPDVGAEVAYEIHNFFADEHNRQVIAQLRDAEHGVQLQEEGEVAAEFAACASLAGFIDKLNIPFIAATGAEKLASRFGSLDGIIRADWLDLRQVERLPERAAKSLRDFFDEPANVQRALAIEAQLREFGMHWQSERKAVEGLPLAGQTWVLTGTLEAMSRDVAKDKLEGLGAKVAGSVSAKTHCVVAGPGAGSKLAKANELGVKVLDEDGLLKLFDEHGVAR
Complex: L5V_A_3(4CC5) / Model_27(4CC5/A) = [4.2] Download579.8632.67MTDTQAAAERIAQLRTELDTHNYRYYVLDEPSIPDAEYDRLFRELQALEAEYPQLLTPDSPTQRVSGTPASAFGEVRHEIPMLSLGNAFEEQDLLDFDRRVREGLADLLPGGDLLGGGAEVEYSCEPKLDGLAVSLLYERGQLVRGATRGDGSTGEDITSNVRTIRNVPLKLHGEGWPEILEVRGEVFMSKAGFEALNAKAVETGGKTFANPRNAAAGSLRQLDSKITASRPLEFCAYGFGQVSGTLPDTQVGILEAFRGWGIPISRELRLVKGAQACRDYYDDIGRRRDALAYEIDGVVFKVNRIAFQRELGFRAREPRWAIAHKFPAREELTELLGVEFQVGRTGAVTPVARLKPVQVAGVTVSNATLHNMDEVARLGLRIGDTVVIRRAGDVIPQVMQVVLERRPADAQAIEVPEHCPVCGSAVERTQLVKRSKGKESISEGAIYRCVGRLSCQAQLKQAIIHFVSRRAMDIDGLGDKIVEQLVDRGLVASPADLYTLTYEQVFELEGFAELSTNNLLTAIADSRKPSLARFIFALGIPDVGEETAKLLARSLGSLERIGKALPEVLTYLPDVGAEVAYEIHNFFADEHNRQVIAQLRDAEHGVQLQEEGEVAAEFAACASLAGFIDKLNIPFIAATGAEKLASRFGSLDGIIRADWLDLRQVERLPERAAKSLRDFFDEPANVQRALAIEAQLREFGMHWQSERKAVEGLPLAGQTWVLTGTLEAMSRDVAKDKLEGLGAKVAGSVSAKTHCVVAGPGAGSKLAKANELGVKVLDEDGLLKLFDEHGVAR
Complex: AMP_A_2(3SGI) / Model_35(3SGI/A) = [4.5] Download820.9413.60MTDTQAAAERIAQLRTELDTHNYRYYVLDEPSIPDAEYDRLFRELQALEAEYPQLLTPDSPTQRVSGTPASAFGEVRHEIPMLSLGNAFEEQDLLDFDRRVREGLADLLPGGDLLGGGAEVEYSCEPKLDGLAVSLLYERGQLVRGATRGDGSTGEDITSNVRTIRNVPLKLHGEGWPEILEVRGEVFMSKAGFEALNAKAVETGGKTFANPRNAAAGSLRQLDSKITASRPLEFCAYGFGQVSGTLPDTQVGILEAFRGWGIPISRELRLVKGAQACRDYYDDIGRRRDALAYEIDGVVFKVNRIAFQRELGFRAREPRWAIAHKFPAREELTELLGVEFQVGRTGAVTPVARLKPVQVAGVTVSNATLHNMDEVARLGLRIGDTVVIRRAGDVIPQVMQVVLERRPADAQAIEVPEHCPVCGSAVERTQLVKRSKGKESISEGAIYRCVGRLSCQAQLKQAIIHFVSRRAMDIDGLGDKIVEQLVDRGLVASPADLYTLTYEQVFELEGFAELSTNNLLTAIADSRKPSLARFIFALGIPDVGEETAKLLARSLGSLERIGKALPEVLTYLPDVGAEVAYEIHNFFADEHNRQVIAQLRDAEHGVQLQEEGEVAAEFAACASLAGFIDKLNIPFIAATGAEKLASRFGSLDGIIRADWLDLRQVERLPERAAKSLRDFFDEPANVQRALAIEAQLREFGMHWQSERKAVEGLPLAGQTWVLTGTLEAMSRDVAKDKLEGLGAKVAGSVSAKTHCVVAGPGAGSKLAKANELGVKVLDEDGLLKLFDEHGVAR
Consensus
[pKd Mean = 3.98]
-736
(s=119)
25
(s=10)
MTDTQAAAERIAQLRTELDTHNYRYYVLDEPSIPDAEYDRLFRELQALEAEYPQLLTPDSPTQRVSGTPASAFGEVRHEIPMLSLGNAFEEQDLLDFDRRVREGLADLLPGGDLLGGGAEVEYSCEPKLDGLAVSLLYERGQLVRGATRGDGSTGEDITSNVRTIRNVPLKLHGEGWPEILEVRGEVFMSKAGFEALNAKAVETGGKTFANPRNAAAGSLRQLDSKITASRPLEFCAYGFGQVSGTLPDTQVGILEAFRGWGIPISRELRLVKGAQACRDYYDDIGRRRDALAYEIDGVVFKVNRIAFQRELGFRAREPRWAIAHKFPAREELTELLGVEFQVGRTGAVTPVARLKPVQVAGVTVSNATLHNMDEVARLGLRIGDTVVIRRAGDVIPQVMQVVLERRPADAQAIEVPEHCPVCGSAVERTQLVKRSKGKESISEGAIYRCVGRLSCQAQLKQAIIHFVSRRAMDIDGLGDKIVEQLVDRGLVASPADLYTLTYEQVFELEGFAELSTNNLLTAIADSRKPSLARFIFALGIPDVGEETAKLLARSLGSLERIGKALPEVLTYLPDVGAEVAYEIHNFFADEHNRQVIAQLRDAEHGVQLQEEGEVAAEFAACASLAGFIDKLNIPFIAATGAEKLASRFGSLDGIIRADWLDLRQVERLPERAAKSLRDFFDEPANVQRALAIEAQLREFGMHWQSERKAVEGLPLAGQTWVLTGTLEAMSRDVAKDKLEGLGAKVAGSVSAKTHCVVAGPGAGSKLAKANELGVKVLDEDGLLKLFDEHGVAR