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 | 0005975 | biological_process | carbohydrate metabolic process |
A | 0006516 | biological_process | glycoprotein catabolic process |
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 | 0005975 | biological_process | carbohydrate metabolic process |
B | 0006516 | biological_process | glycoprotein catabolic process |
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 |