3NO6
Crystal structure of a putative thiaminase II (SE1693) from Staphylococcus epidermidis ATCC 12228 at 1.65 A resolution
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0005829 | cellular_component | cytosol |
| A | 0006725 | biological_process | obsolete cellular aromatic compound metabolic process |
| A | 0006772 | biological_process | thiamine metabolic process |
| A | 0006790 | biological_process | sulfur compound metabolic process |
| A | 0009228 | biological_process | thiamine biosynthetic process |
| A | 0009229 | biological_process | thiamine diphosphate biosynthetic process |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0044281 | biological_process | small molecule metabolic process |
| A | 0050334 | molecular_function | thiaminase activity |
| A | 1901360 | biological_process | organic cyclic compound metabolic process |
| B | 0005829 | cellular_component | cytosol |
| B | 0006725 | biological_process | obsolete cellular aromatic compound metabolic process |
| B | 0006772 | biological_process | thiamine metabolic process |
| B | 0006790 | biological_process | sulfur compound metabolic process |
| B | 0009228 | biological_process | thiamine biosynthetic process |
| B | 0009229 | biological_process | thiamine diphosphate biosynthetic process |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0044281 | biological_process | small molecule metabolic process |
| B | 0050334 | molecular_function | thiaminase activity |
| B | 1901360 | biological_process | organic cyclic compound metabolic process |
| C | 0005829 | cellular_component | cytosol |
| C | 0006725 | biological_process | obsolete cellular aromatic compound metabolic process |
| C | 0006772 | biological_process | thiamine metabolic process |
| C | 0006790 | biological_process | sulfur compound metabolic process |
| C | 0009228 | biological_process | thiamine biosynthetic process |
| C | 0009229 | biological_process | thiamine diphosphate biosynthetic process |
| C | 0016787 | molecular_function | hydrolase activity |
| C | 0044281 | biological_process | small molecule metabolic process |
| C | 0050334 | molecular_function | thiaminase activity |
| C | 1901360 | biological_process | organic cyclic compound metabolic process |
| D | 0005829 | cellular_component | cytosol |
| D | 0006725 | biological_process | obsolete cellular aromatic compound metabolic process |
| D | 0006772 | biological_process | thiamine metabolic process |
| D | 0006790 | biological_process | sulfur compound metabolic process |
| D | 0009228 | biological_process | thiamine biosynthetic process |
| D | 0009229 | biological_process | thiamine diphosphate biosynthetic process |
| D | 0016787 | molecular_function | hydrolase activity |
| D | 0044281 | biological_process | small molecule metabolic process |
| D | 0050334 | molecular_function | thiaminase activity |
| D | 1901360 | biological_process | organic cyclic compound metabolic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE IMD A 300 |
| Chain | Residue |
| A | ASP44 |
| A | TYR47 |
| A | TYR113 |
| A | CYS137 |
| A | TYR141 |
| A | GLU208 |
| A | PHE211 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT A 318 |
| Chain | Residue |
| C | MSE65 |
| A | THR52 |
| A | MSE78 |
| site_id | AC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE ACT A 319 |
| Chain | Residue |
| A | ARG124 |
| A | HOH867 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE IMD B 301 |
| Chain | Residue |
| B | ASP44 |
| B | TYR47 |
| B | CYS137 |
| B | TYR141 |
| B | GLU208 |
| B | PHE211 |
| site_id | AC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE MPD B 310 |
| Chain | Residue |
| A | GLU50 |
| A | ASN53 |
| A | TRP106 |
| A | TYR118 |
| B | ARG124 |
| B | HOH785 |
| B | HOH887 |
| C | HOH665 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MPD B 313 |
| Chain | Residue |
| B | LEU48 |
| B | MSE78 |
| B | CYS137 |
| B | TYR167 |
| B | LEU174 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE IMD C 303 |
| Chain | Residue |
| C | ASP44 |
| C | PHE51 |
| C | CYS137 |
| C | TYR141 |
| C | GLU208 |
| C | PHE211 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MRD C 304 |
| Chain | Residue |
| A | PHE122 |
| C | MSE57 |
| C | LYS61 |
| C | ALA121 |
| C | HOH982 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MRD C 305 |
| Chain | Residue |
| A | PRO60 |
| A | HOH618 |
| C | TYR118 |
| C | HOH1036 |
| D | PHE119 |
| D | ARG124 |
| site_id | BC1 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE MPD C 306 |
| Chain | Residue |
| C | PRO108 |
| C | SER109 |
| C | HIS112 |
| C | HOH839 |
| C | HOH875 |
| C | HOH991 |
| C | HOH1011 |
| D | PRO108 |
| D | SER109 |
| D | HIS112 |
| site_id | BC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MPD C 307 |
| Chain | Residue |
| C | SER109 |
| C | HIS210 |
| C | ASN213 |
| C | MSE214 |
| C | GLU219 |
| C | HOH1085 |
| D | MPD309 |
| site_id | BC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE ACT C 314 |
| Chain | Residue |
| C | ARG124 |
| D | TYR118 |
| site_id | BC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 C 320 |
| Chain | Residue |
| C | TYR55 |
| C | MSE134 |
| site_id | BC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE IMD D 302 |
| Chain | Residue |
| D | ASP44 |
| D | PHE51 |
| D | TYR141 |
| D | GLU208 |
| D | PHE211 |
| site_id | BC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MRD D 308 |
| Chain | Residue |
| D | LEU48 |
| D | TYR141 |
| D | TYR167 |
| D | MSE171 |
| D | MPD312 |
| D | HOH930 |
| D | HOH966 |
| site_id | BC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MPD D 309 |
| Chain | Residue |
| C | MPD307 |
| D | SER109 |
| D | HIS210 |
| D | ASN213 |
| D | MSE214 |
| D | GLU219 |
| D | ACT315 |
| site_id | BC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MPD D 311 |
| Chain | Residue |
| D | MSE57 |
| D | LYS61 |
| D | ALA121 |
| D | PHE122 |
| D | HOH1038 |
| site_id | BC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MPD D 312 |
| Chain | Residue |
| D | TYR55 |
| D | MSE78 |
| D | MSE134 |
| D | CYS137 |
| D | MRD308 |
| site_id | CC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT D 315 |
| Chain | Residue |
| D | HIS210 |
| D | MPD309 |
| D | HOH553 |
| D | ARG209 |
| site_id | CC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE ACT D 316 |
| Chain | Residue |
| C | PHE119 |
| D | GLU50 |
| D | HOH1039 |
| site_id | CC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT D 317 |
| Chain | Residue |
| A | LYS31 |
| D | SER33 |
| D | ASN34 |
| D | HOH419 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | ACT_SITE: Nucleophile => ECO:0000250|UniProtKB:P25052 |
| Chain | Residue | Details |
| A | CYS137 | |
| B | CYS137 | |
| C | CYS137 | |
| D | CYS137 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | ACT_SITE: Proton donor => ECO:0000250|UniProtKB:P25052 |
| Chain | Residue | Details |
| A | GLU208 | |
| B | GLU208 | |
| C | GLU208 | |
| D | GLU208 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 12 |
| Details | BINDING: BINDING => ECO:0000250|UniProtKB:P25052 |
| Chain | Residue | Details |
| A | ASP44 | |
| A | TYR141 | |
| A | TYR167 | |
| B | ASP44 | |
| B | TYR141 | |
| B | TYR167 | |
| C | ASP44 | |
| C | TYR141 | |
| C | TYR167 | |
| D | ASP44 | |
| D | TYR141 | |
| D | TYR167 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | SITE: Increases nucleophilicity of active site Cys => ECO:0000250|UniProtKB:P25052 |
| Chain | Residue | Details |
| A | TYR47 | |
| B | TYR47 | |
| C | TYR47 | |
| D | TYR47 |
