6RX6
Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026)
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000166 | molecular_function | nucleotide binding |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0047040 | molecular_function | pteridine reductase activity |
| B | 0000166 | molecular_function | nucleotide binding |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0047040 | molecular_function | pteridine reductase activity |
| C | 0000166 | molecular_function | nucleotide binding |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0047040 | molecular_function | pteridine reductase activity |
| D | 0000166 | molecular_function | nucleotide binding |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0047040 | molecular_function | pteridine reductase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 33 |
| Details | binding site for residue NAP A 301 |
| Chain | Residue |
| A | ARG14 |
| A | THR64 |
| A | ASN93 |
| A | ALA94 |
| A | SER95 |
| A | THR126 |
| A | LEU159 |
| A | CYS160 |
| A | TYR174 |
| A | LYS178 |
| A | PRO204 |
| A | ILE15 |
| A | GLY205 |
| A | SER207 |
| A | LEU208 |
| A | KMK302 |
| A | HOH413 |
| A | HOH439 |
| A | HOH441 |
| A | HOH454 |
| A | HOH461 |
| A | HOH462 |
| A | TYR34 |
| A | HOH515 |
| A | HOH556 |
| A | HOH562 |
| A | HOH588 |
| A | HIS35 |
| A | ASN36 |
| A | SER37 |
| A | ALA61 |
| A | ASP62 |
| A | LEU63 |
| site_id | AC2 |
| Number of Residues | 17 |
| Details | binding site for residue KMK A 302 |
| Chain | Residue |
| A | ARG14 |
| A | SER95 |
| A | PHE97 |
| A | ASP161 |
| A | TYR174 |
| A | GLY205 |
| A | LEU208 |
| A | PRO210 |
| A | MET213 |
| A | TRP221 |
| A | NAP301 |
| A | HOH414 |
| A | HOH448 |
| A | HOH451 |
| A | HOH550 |
| A | HOH564 |
| A | HOH590 |
| site_id | AC3 |
| Number of Residues | 34 |
| Details | binding site for residue NAP B 301 |
| Chain | Residue |
| B | ARG14 |
| B | ILE15 |
| B | TYR34 |
| B | HIS35 |
| B | ASN36 |
| B | SER37 |
| B | ALA61 |
| B | ASP62 |
| B | LEU63 |
| B | THR64 |
| B | ASN93 |
| B | ALA94 |
| B | SER95 |
| B | THR126 |
| B | LEU159 |
| B | CYS160 |
| B | TYR174 |
| B | LYS178 |
| B | PRO204 |
| B | GLY205 |
| B | SER207 |
| B | LEU208 |
| B | KMK302 |
| B | HOH415 |
| B | HOH430 |
| B | HOH437 |
| B | HOH456 |
| B | HOH465 |
| B | HOH484 |
| B | HOH503 |
| B | HOH554 |
| B | HOH568 |
| B | HOH581 |
| B | HOH593 |
| site_id | AC4 |
| Number of Residues | 14 |
| Details | binding site for residue KMK B 302 |
| Chain | Residue |
| B | ARG14 |
| B | SER95 |
| B | PHE97 |
| B | TYR98 |
| B | TYR174 |
| B | GLY205 |
| B | LEU208 |
| B | TRP221 |
| B | NAP301 |
| B | HOH413 |
| B | HOH480 |
| B | HOH486 |
| B | HOH554 |
| B | HOH621 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | binding site for residue ACT B 303 |
| Chain | Residue |
| B | MET213 |
| B | GLY214 |
| B | GLU215 |
| B | HOH440 |
| B | HOH460 |
| B | ALA212 |
| site_id | AC6 |
| Number of Residues | 30 |
| Details | binding site for residue NAP C 301 |
| Chain | Residue |
| C | ARG14 |
| C | ILE15 |
| C | TYR34 |
| C | HIS35 |
| C | ASN36 |
| C | SER37 |
| C | ALA61 |
| C | ASP62 |
| C | LEU63 |
| C | THR64 |
| C | ASN93 |
| C | ALA94 |
| C | SER95 |
| C | THR126 |
| C | LEU159 |
| C | CYS160 |
| C | TYR174 |
| C | LYS178 |
| C | PRO204 |
| C | GLY205 |
| C | SER207 |
| C | LEU208 |
| C | KMK302 |
| C | HOH617 |
| C | HOH623 |
| C | HOH641 |
| C | HOH645 |
| C | HOH730 |
| C | HOH745 |
| C | HOH747 |
| site_id | AC7 |
| Number of Residues | 12 |
| Details | binding site for residue KMK C 302 |
| Chain | Residue |
| C | ARG14 |
| C | SER95 |
| C | PHE97 |
| C | ASP161 |
| C | TYR174 |
| C | GLY205 |
| C | LEU208 |
| C | PRO210 |
| C | TRP221 |
| C | NAP301 |
| C | HOH628 |
| C | HOH655 |
| site_id | AC8 |
| Number of Residues | 33 |
| Details | binding site for residue NAP D 301 |
| Chain | Residue |
| D | ARG14 |
| D | ILE15 |
| D | TYR34 |
| D | HIS35 |
| D | ASN36 |
| D | SER37 |
| D | ALA61 |
| D | ASP62 |
| D | LEU63 |
| D | THR64 |
| D | ASN93 |
| D | ALA94 |
| D | SER95 |
| D | THR126 |
| D | LEU159 |
| D | CYS160 |
| D | TYR174 |
| D | LYS178 |
| D | PRO204 |
| D | GLY205 |
| D | SER207 |
| D | LEU208 |
| D | KMK302 |
| D | HOH418 |
| D | HOH444 |
| D | HOH450 |
| D | HOH455 |
| D | HOH457 |
| D | HOH459 |
| D | HOH552 |
| D | HOH555 |
| D | HOH557 |
| D | HOH637 |
| site_id | AC9 |
| Number of Residues | 17 |
| Details | binding site for residue KMK D 302 |
| Chain | Residue |
| D | ARG14 |
| D | SER95 |
| D | PHE97 |
| D | TYR98 |
| D | ASP161 |
| D | TYR174 |
| D | GLY205 |
| D | LEU208 |
| D | PRO210 |
| D | MET213 |
| D | TRP221 |
| D | NAP301 |
| D | HOH408 |
| D | HOH449 |
| D | HOH490 |
| D | HOH530 |
| D | HOH565 |
Functional Information from PROSITE/UniProt
| site_id | PS00061 |
| Number of Residues | 29 |
| Details | ADH_SHORT Short-chain dehydrogenases/reductases family signature. DamvdqpcmaFslYNMGKHALvGLTqSAA |
| Chain | Residue | Details |
| A | ASP161-ALA189 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 3 |
| Details | M-CSA 237 |
| Chain | Residue | Details |
| A | ARG14 | electrostatic stabiliser, hydrogen bond donor, steric role |
| A | ASP161 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| A | TYR174 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| site_id | MCSA2 |
| Number of Residues | 3 |
| Details | M-CSA 237 |
| Chain | Residue | Details |
| B | ARG14 | electrostatic stabiliser, hydrogen bond donor, steric role |
| B | ASP161 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| B | TYR174 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| site_id | MCSA3 |
| Number of Residues | 3 |
| Details | M-CSA 237 |
| Chain | Residue | Details |
| C | ARG14 | electrostatic stabiliser, hydrogen bond donor, steric role |
| C | ASP161 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| C | TYR174 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| site_id | MCSA4 |
| Number of Residues | 3 |
| Details | M-CSA 237 |
| Chain | Residue | Details |
| D | ARG14 | electrostatic stabiliser, hydrogen bond donor, steric role |
| D | ASP161 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
| D | TYR174 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, proton relay |
