3IHK
Crystal Structure of thiamin pyrophosphokinase from S.mutans, Northeast Structural Genomics Consortium Target SmR83
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000166 | molecular_function | nucleotide binding |
| A | 0004788 | molecular_function | thiamine diphosphokinase activity |
| A | 0005524 | molecular_function | ATP binding |
| A | 0006772 | biological_process | thiamine metabolic process |
| A | 0009229 | biological_process | thiamine diphosphate biosynthetic process |
| A | 0016301 | molecular_function | kinase activity |
| A | 0016740 | molecular_function | transferase activity |
| A | 0030975 | molecular_function | thiamine binding |
| A | 0042723 | biological_process | thiamine-containing compound metabolic process |
| A | 0044281 | biological_process | small molecule metabolic process |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0000166 | molecular_function | nucleotide binding |
| B | 0004788 | molecular_function | thiamine diphosphokinase activity |
| B | 0005524 | molecular_function | ATP binding |
| B | 0006772 | biological_process | thiamine metabolic process |
| B | 0009229 | biological_process | thiamine diphosphate biosynthetic process |
| B | 0016301 | molecular_function | kinase activity |
| B | 0016740 | molecular_function | transferase activity |
| B | 0030975 | molecular_function | thiamine binding |
| B | 0042723 | biological_process | thiamine-containing compound metabolic process |
| B | 0044281 | biological_process | small molecule metabolic process |
| B | 0046872 | molecular_function | metal ion binding |
| C | 0000166 | molecular_function | nucleotide binding |
| C | 0004788 | molecular_function | thiamine diphosphokinase activity |
| C | 0005524 | molecular_function | ATP binding |
| C | 0006772 | biological_process | thiamine metabolic process |
| C | 0009229 | biological_process | thiamine diphosphate biosynthetic process |
| C | 0016301 | molecular_function | kinase activity |
| C | 0016740 | molecular_function | transferase activity |
| C | 0030975 | molecular_function | thiamine binding |
| C | 0042723 | biological_process | thiamine-containing compound metabolic process |
| C | 0044281 | biological_process | small molecule metabolic process |
| C | 0046872 | molecular_function | metal ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE TPP A 902 |
| Chain | Residue |
| A | ASP45 |
| A | PHE177 |
| A | TYR182 |
| A | SER183 |
| A | SER184 |
| A | MG219 |
| A | MG220 |
| A | ASP47 |
| A | LYS71 |
| A | ASN72 |
| A | THR74 |
| A | ASP75 |
| A | ARG101 |
| A | HIS104 |
| A | TYR169 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG A 219 |
| Chain | Residue |
| A | ASP45 |
| A | ASP47 |
| A | MG220 |
| A | TPP902 |
| site_id | AC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG A 220 |
| Chain | Residue |
| A | ASP26 |
| A | ASP45 |
| A | ASP47 |
| A | SER48 |
| A | ASP75 |
| A | MG219 |
| A | TPP902 |
| site_id | AC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE PO4 A 221 |
| Chain | Residue |
| A | HIS141 |
| A | GLN142 |
| site_id | AC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE PO4 A 222 |
| Chain | Residue |
| A | PRO115 |
| A | GLN178 |
| site_id | AC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE PO4 A 223 |
| Chain | Residue |
| A | TYR14 |
| A | PHE15 |
| A | PO4224 |
| site_id | AC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE PO4 A 224 |
| Chain | Residue |
| A | ARG17 |
| A | PO4223 |
| site_id | AC8 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE PO4 A 225 |
| Chain | Residue |
| A | HIS161 |
| A | ALA197 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 A 226 |
| Chain | Residue |
| A | GLY9 |
| A | GLY99 |
| A | ARG101 |
| A | HIS104 |
| site_id | BC1 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE TPP C 902 |
| Chain | Residue |
| B | LYS71 |
| B | ASN72 |
| B | ASP73 |
| B | THR74 |
| B | ASP75 |
| B | ARG101 |
| B | HIS104 |
| B | MG219 |
| B | MG220 |
| C | TYR169 |
| C | TYR182 |
| C | SER183 |
| C | SER184 |
| C | ASN185 |
| site_id | BC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE MG B 219 |
| Chain | Residue |
| B | ASP26 |
| B | ASP45 |
| B | ASP47 |
| B | SER48 |
| B | ASP75 |
| B | MG220 |
| C | TPP902 |
| site_id | BC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG B 220 |
| Chain | Residue |
| B | ASP45 |
| B | ASP47 |
| B | MG219 |
| C | TPP902 |
| site_id | BC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 B 221 |
| Chain | Residue |
| B | GLY9 |
| B | GLY99 |
| B | GLY100 |
| B | ARG101 |
| site_id | BC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 B 222 |
| Chain | Residue |
| B | TYR176 |
| B | PHE177 |
| B | GLN178 |
| C | PRO115 |
| site_id | BC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE PO4 B 223 |
| Chain | Residue |
| B | THR13 |
| B | TYR14 |
| B | PHE15 |
| B | PO4224 |
| B | PO4226 |
| site_id | BC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE PO4 B 224 |
| Chain | Residue |
| B | ARG17 |
| B | PO4223 |
| site_id | BC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE PO4 B 225 |
| Chain | Residue |
| B | VAL90 |
| B | ARG122 |
| B | CYS123 |
| site_id | BC9 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE PO4 B 226 |
| Chain | Residue |
| B | PO4223 |
| site_id | CC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE TPP C 219 |
| Chain | Residue |
| C | MG221 |
| B | TYR169 |
| B | PHE177 |
| B | TYR182 |
| B | SER183 |
| B | SER184 |
| B | ASN185 |
| C | LYS71 |
| C | ASN72 |
| C | ASP73 |
| C | THR74 |
| C | ASP75 |
| C | ARG101 |
| C | HIS104 |
| C | MG220 |
| site_id | CC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG C 220 |
| Chain | Residue |
| C | ASP26 |
| C | ASP45 |
| C | ASP47 |
| C | ASP75 |
| C | TPP219 |
| site_id | CC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG C 221 |
| Chain | Residue |
| C | ASP45 |
| C | ASP47 |
| C | LYS71 |
| C | TPP219 |
| site_id | CC4 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE PO4 C 222 |
| Chain | Residue |
| C | GLU170 |
| site_id | CC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE PO4 C 223 |
| Chain | Residue |
| C | ASN158 |
| C | SER198 |
| C | GLY199 |
| site_id | CC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE PO4 C 224 |
| Chain | Residue |
| C | ALA197 |
| C | SER198 |
| C | GLY199 |
| site_id | CC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE PO4 C 225 |
| Chain | Residue |
| C | GLY9 |
| C | GLY99 |
| C | ARG101 |
| C | HIS104 |
