2VR4
Transition-state mimicry in mannoside hydrolysis: characterisation of twenty six inhibitors and insight into binding from linear free energy relationships and 3-D structure
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004553 | molecular_function | hydrolase activity, hydrolyzing O-glycosyl compounds |
| A | 0004567 | molecular_function | beta-mannosidase activity |
| A | 0005576 | cellular_component | extracellular region |
| A | 0005764 | cellular_component | lysosome |
| A | 0005975 | biological_process | carbohydrate metabolic process |
| A | 0006516 | biological_process | glycoprotein catabolic process |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0016798 | molecular_function | hydrolase activity, acting on glycosyl bonds |
| B | 0004553 | molecular_function | hydrolase activity, hydrolyzing O-glycosyl compounds |
| B | 0004567 | molecular_function | beta-mannosidase activity |
| B | 0005576 | cellular_component | extracellular region |
| B | 0005764 | cellular_component | lysosome |
| B | 0005975 | biological_process | carbohydrate metabolic process |
| B | 0006516 | biological_process | glycoprotein catabolic process |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0016798 | molecular_function | hydrolase activity, acting on glycosyl bonds |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A1886 |
| Chain | Residue |
| B | ARG597 |
| B | PRO607 |
| B | GLU608 |
| B | SER609 |
| B | PHE610 |
| B | PHE613 |
| B | HOH2408 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A1888 |
| Chain | Residue |
| A | GLY520 |
| A | HOH2567 |
| A | HOH2568 |
| A | ASN518 |
| A | TRP519 |
| site_id | AC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO B1903 |
| Chain | Residue |
| B | ILE282 |
| B | HIS284 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A1893 |
| Chain | Residue |
| A | GLU243 |
| A | LEU244 |
| A | ILE245 |
| A | HIS284 |
| A | ILE285 |
| A | THR286 |
| A | HOH2569 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A1894 |
| Chain | Residue |
| A | PHE775 |
| A | ARG777 |
| A | LYS778 |
| A | EDO1872 |
| A | CL1887 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL A1897 |
| Chain | Residue |
| A | ASP603 |
| A | LYS778 |
| A | THR779 |
| A | HOH2418 |
| site_id | AC7 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL B1901 |
| Chain | Residue |
| A | GLN768 |
| A | ALA770 |
| A | HOH2499 |
| site_id | AC8 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 17B B1869 |
| Chain | Residue |
| B | TRP198 |
| B | ASP199 |
| B | TRP200 |
| B | TRP395 |
| B | ASN461 |
| B | GLU462 |
| B | TRP533 |
| B | TYR537 |
| B | GLU555 |
| B | TRP645 |
| B | TRP656 |
| B | HOH2557 |
| site_id | AC9 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE 17B A1865 |
| Chain | Residue |
| A | TRP198 |
| A | ASP199 |
| A | TRP200 |
| A | TRP395 |
| A | ASN461 |
| A | GLU462 |
| A | TRP533 |
| A | TYR537 |
| A | GLU555 |
| A | TRP645 |
| A | TRP656 |
| A | HOH2553 |
| A | HOH2554 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE CL A1887 |
| Chain | Residue |
| A | ILE684 |
| A | GLN685 |
| A | EDO1894 |
| A | HOH2464 |
| site_id | BC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A1866 |
| Chain | Residue |
| A | GLN365 |
| A | ASN648 |
| A | ASP649 |
| A | ILE659 |
| A | ASP660 |
| site_id | BC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A1889 |
| Chain | Residue |
| A | ARG211 |
| A | PRO212 |
| A | ASN402 |
| A | HOH2136 |
| A | HOH2290 |
| site_id | BC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B1870 |
| Chain | Residue |
| B | TRP525 |
| B | SER530 |
| B | ASN532 |
| B | ASP548 |
| B | LEU549 |
| B | PRO550 |
| B | MET553 |
| B | HOH2558 |
| site_id | BC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A1867 |
| Chain | Residue |
| A | TRP525 |
| A | SER530 |
| A | ASN532 |
| A | ASP548 |
| A | PRO550 |
| A | MET553 |
| A | HOH2555 |
| site_id | BC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A1868 |
| Chain | Residue |
| A | ILE328 |
| A | GLY329 |
| A | ARG449 |
| A | ASN450 |
| A | HIS451 |
| A | ALA452 |
| A | ARG507 |
| A | HOH2154 |
| site_id | BC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A1869 |
| Chain | Residue |
| A | HOH2558 |
| A | ARG331 |
| A | ARG507 |
| A | HOH2556 |
| A | HOH2557 |
| site_id | BC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A1870 |
| Chain | Residue |
| A | ILE578 |
| A | ARG597 |
| A | PRO607 |
| A | GLU608 |
| A | SER609 |
| A | PHE613 |
| A | HOH2559 |
| A | HOH2560 |
| site_id | BC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A1871 |
| Chain | Residue |
| A | ASN337 |
| A | HIS511 |
| A | TYR515 |
| A | HOH2254 |
| A | HOH2561 |
| site_id | CC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B1871 |
| Chain | Residue |
| B | ASN337 |
| B | HIS511 |
| B | TYR515 |
| B | HOH2559 |
| B | HOH2560 |
| B | HOH2561 |
| site_id | CC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A1872 |
| Chain | Residue |
| A | GLN623 |
| A | ARG626 |
| A | HIS774 |
| A | PHE775 |
| A | EDO1894 |
| A | HOH2562 |
| A | HOH2563 |
| site_id | CC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO B1872 |
| Chain | Residue |
| A | THR432 |
| A | HOH2064 |
| B | LEU126 |
| site_id | CC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B1873 |
| Chain | Residue |
| B | SER43 |
| B | GLN44 |
| B | SER45 |
| B | GLY46 |
| B | THR47 |
| B | GLU48 |
| B | GLU90 |
| site_id | CC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A1873 |
| Chain | Residue |
| A | SER825 |
| A | ILE840 |
| A | THR842 |
| A | HOH2278 |
| site_id | CC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B1874 |
| Chain | Residue |
| B | ARG331 |
| B | ASP506 |
| B | ARG507 |
| B | EDO1889 |
| B | HOH2246 |
| B | HOH2562 |
| B | HOH2563 |
| site_id | CC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B1875 |
| Chain | Residue |
| B | GLN365 |
| B | ASN648 |
| B | ASP649 |
| B | ILE659 |
| B | ASP660 |
| site_id | CC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B1876 |
| Chain | Residue |
| B | GLU465 |
| B | LYS468 |
| B | TYR469 |
| B | PRO514 |
| B | LEU516 |
| B | ALA517 |
| B | ASN518 |
| site_id | CC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A1874 |
| Chain | Residue |
| A | HIS326 |
| A | ARG327 |
| A | ASN450 |
| A | HIS451 |
| A | HOH2320 |
| A | HOH2564 |
| site_id | DC1 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B1877 |
| Chain | Residue |
| B | PHE356 |
| B | ARG633 |
| B | ARG636 |
| B | ILE695 |
| B | SER696 |
| B | ASP697 |
| B | ASN733 |
| B | THR734 |
| site_id | DC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B1878 |
| Chain | Residue |
| B | ILE328 |
| B | GLY329 |
| B | ARG449 |
| B | ASN450 |
| B | HIS451 |
| B | ALA452 |
| B | ARG507 |
| B | HOH2178 |
| site_id | DC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A1875 |
| Chain | Residue |
| A | PHE42 |
| A | SER43 |
| A | LYS49 |
| A | MET51 |
| site_id | DC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B1879 |
| Chain | Residue |
| B | PHE775 |
| B | ARG777 |
| B | LYS778 |
| B | EDO1899 |
| site_id | DC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B1880 |
| Chain | Residue |
| B | SER43 |
| B | GLN44 |
| B | THR47 |
| B | LYS49 |
| B | HOH2012 |
| site_id | DC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B1881 |
| Chain | Residue |
| B | ARG382 |
| B | ARG823 |
| B | SER825 |
| B | ILE840 |
| B | THR842 |
| B | HOH2579 |
| site_id | DC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B1882 |
| Chain | Residue |
| B | HIS326 |
| B | ARG327 |
| B | ASN450 |
| B | HIS451 |
| B | HOH2241 |
| B | HOH2333 |
| B | HOH2564 |
| site_id | DC8 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE CL B1902 |
| Chain | Residue |
| B | ARG447 |
| site_id | DC9 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE CL B1883 |
| Chain | Residue |
| B | GLN108 |
| site_id | EC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE CL A1890 |
| Chain | Residue |
| A | TRP536 |
| A | TYR537 |
| A | SER589 |
| A | SER590 |
| A | ILE591 |
| site_id | EC2 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE CL B1904 |
| Chain | Residue |
| B | HOH2350 |
| B | HOH2559 |
| site_id | EC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE BR A1877 |
| Chain | Residue |
| A | ILE107 |
| A | LYS142 |
| site_id | EC4 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE BR A1878 |
| Chain | Residue |
| A | HIS284 |
| site_id | EC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE BR B1884 |
| Chain | Residue |
| B | GLN685 |
| B | ASP688 |
| site_id | EC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE BR B1885 |
| Chain | Residue |
| B | ILE107 |
| B | LYS142 |
| B | HOH2103 |
| site_id | EC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE CL A1880 |
| Chain | Residue |
| A | PHE476 |
| A | THR477 |
| site_id | EC8 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE CL A1892 |
| Chain | Residue |
| A | ASN337 |
| site_id | EC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B1905 |
| Chain | Residue |
| B | GLU112 |
| B | THR214 |
| B | ARG216 |
| B | HOH2576 |
| site_id | FC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B1906 |
| Chain | Residue |
| B | LEU35 |
| B | LEU36 |
| B | ASP37 |
| B | THR38 |
| B | SER94 |
| B | PHE95 |
| site_id | FC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B1886 |
| Chain | Residue |
| B | ASP688 |
| B | ASP744 |
| B | LEU747 |
| B | PRO749 |
| B | ARG777 |
| site_id | FC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B1887 |
| Chain | Residue |
| B | TYR347 |
| B | HOH2252 |
| B | HOH2565 |
| B | HOH2566 |
| site_id | FC4 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE BR A1891 |
| Chain | Residue |
| A | GLN108 |
| site_id | FC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B1889 |
| Chain | Residue |
| B | GLN230 |
| B | THR332 |
| B | ASP506 |
| B | EDO1874 |
| B | HOH2569 |
| site_id | FC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL B1891 |
| Chain | Residue |
| B | ASN300 |
| B | ASN390 |
| B | HOH2268 |
| site_id | FC7 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO B1892 |
| Chain | Residue |
| B | ARG376 |
| B | TYR661 |
| B | TYR662 |
| site_id | FC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B1907 |
| Chain | Residue |
| B | GLN795 |
| B | ARG845 |
| B | ILE846 |
| B | LYS847 |
| B | GLU850 |
| site_id | FC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE CL B1894 |
| Chain | Residue |
| B | MET298 |
| B | TRP302 |
| B | ASN351 |
| site_id | GC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A1881 |
| Chain | Residue |
| A | ARG633 |
| A | ARG636 |
| A | ILE695 |
| A | SER696 |
| A | ASP697 |
| A | ASN733 |
| A | THR734 |
| site_id | GC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B1908 |
| Chain | Residue |
| B | GLY538 |
| B | LYS539 |
| B | LYS540 |
| B | PRO541 |
| B | EDO1898 |
| B | HOH2577 |
| site_id | GC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE BR A1882 |
| Chain | Residue |
| A | ASN300 |
| A | ASN390 |
| A | HOH2258 |
| A | HOH2259 |
| site_id | GC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A1895 |
| Chain | Residue |
| A | MET76 |
| A | LYS79 |
| site_id | GC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A1883 |
| Chain | Residue |
| A | TYR347 |
| A | HOH2248 |
| A | HOH2565 |
| A | HOH2566 |
| site_id | GC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A1896 |
| Chain | Residue |
| A | SER765 |
| A | HIS767 |
| A | HOH2570 |
| B | SER98 |
| B | GLU100 |
| B | GLN101 |
| site_id | GC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B1896 |
| Chain | Residue |
| B | TYR443 |
| B | ARG446 |
| B | HOH2169 |
| B | HOH2328 |
| B | HOH2570 |
| site_id | GC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B1897 |
| Chain | Residue |
| B | VAL372 |
| B | THR374 |
| B | TYR377 |
| B | ASN402 |
| B | LEU404 |
| B | HOH2571 |
| site_id | GC9 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B1909 |
| Chain | Residue |
| B | GLU243 |
| B | LEU244 |
| B | ILE245 |
| B | HIS284 |
| B | ILE285 |
| B | THR286 |
| B | HOH2578 |
| site_id | HC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B1898 |
| Chain | Residue |
| B | PRO541 |
| B | ARG602 |
| B | EDO1908 |
| B | HOH2573 |
| site_id | HC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO A1898 |
| Chain | Residue |
| A | GLU494 |
| A | PRO497 |
| A | SER498 |
| site_id | HC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE BR A1884 |
| Chain | Residue |
| A | GLN685 |
| A | ASP688 |
| site_id | HC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A1885 |
| Chain | Residue |
| A | VAL442 |
| A | ARG446 |
| A | HOH2071 |
| A | HOH2312 |
| site_id | HC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B1899 |
| Chain | Residue |
| B | GLN623 |
| B | ARG626 |
| B | PHE775 |
| B | EDO1879 |
| B | HOH2438 |
| B | HOH2523 |
| B | HOH2574 |
| site_id | HC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B1910 |
| Chain | Residue |
| B | TRP665 |
| B | TYR670 |
| B | ARG823 |
| B | TYR824 |
| B | HOH2459 |
| B | HOH2579 |
| site_id | HC7 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE EDO B1900 |
| Chain | Residue |
| A | ASP119 |
| A | LYS129 |
| A | HIS157 |
| A | GLN162 |
| B | ASP119 |
| B | LYS129 |
| B | HIS157 |
| B | GLN162 |
| B | HOH2071 |
| B | HOH2575 |
Catalytic Information from CSA
| site_id | CSA1 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1bgl |
| Chain | Residue | Details |
| A | GLU462 | |
| A | GLU555 |
| site_id | CSA2 |
| Number of Residues | 2 |
| Details | Annotated By Reference To The Literature 1bgl |
| Chain | Residue | Details |
| B | GLU462 | |
| B | GLU555 |
