2F99
Crystal structure of the polyketide cyclase AknH with bound substrate and product analogue: implications for catalytic mechanism and product stereoselectivity.
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0016853 | molecular_function | isomerase activity |
| A | 0016872 | molecular_function | intramolecular lyase activity |
| A | 0017000 | biological_process | antibiotic biosynthetic process |
| A | 0030638 | biological_process | polyketide metabolic process |
| A | 0044598 | biological_process | doxorubicin metabolic process |
| A | 1901771 | biological_process | daunorubicin biosynthetic process |
| B | 0016853 | molecular_function | isomerase activity |
| B | 0016872 | molecular_function | intramolecular lyase activity |
| B | 0017000 | biological_process | antibiotic biosynthetic process |
| B | 0030638 | biological_process | polyketide metabolic process |
| B | 0044598 | biological_process | doxorubicin metabolic process |
| B | 1901771 | biological_process | daunorubicin biosynthetic process |
| C | 0016853 | molecular_function | isomerase activity |
| C | 0016872 | molecular_function | intramolecular lyase activity |
| C | 0017000 | biological_process | antibiotic biosynthetic process |
| C | 0030638 | biological_process | polyketide metabolic process |
| C | 0044598 | biological_process | doxorubicin metabolic process |
| C | 1901771 | biological_process | daunorubicin biosynthetic process |
| D | 0016853 | molecular_function | isomerase activity |
| D | 0016872 | molecular_function | intramolecular lyase activity |
| D | 0017000 | biological_process | antibiotic biosynthetic process |
| D | 0030638 | biological_process | polyketide metabolic process |
| D | 0044598 | biological_process | doxorubicin metabolic process |
| D | 1901771 | biological_process | daunorubicin biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 D 1276 |
| Chain | Residue |
| D | ARG73 |
| D | ALA74 |
| D | HOH1362 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1277 |
| Chain | Residue |
| C | ARG73 |
| C | ALA74 |
| C | HOH1402 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1278 |
| Chain | Residue |
| B | HOH1371 |
| B | GLU72 |
| B | ARG73 |
| B | ALA74 |
| site_id | AC4 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1279 |
| Chain | Residue |
| A | ALA74 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1280 |
| Chain | Residue |
| C | THR139 |
| C | GLU140 |
| C | HOH1371 |
| C | HOH1410 |
| C | HOH1411 |
| D | HIS110 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 D 1281 |
| Chain | Residue |
| C | HIS110 |
| C | HOH1362 |
| D | THR139 |
| D | GLU140 |
| D | HIS141 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1282 |
| Chain | Residue |
| A | THR139 |
| A | GLU140 |
| A | HOH1384 |
| B | HIS110 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1283 |
| Chain | Residue |
| A | HIS110 |
| B | GLU138 |
| B | THR139 |
| B | GLU140 |
| B | HIS141 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 D 1284 |
| Chain | Residue |
| C | TRP136 |
| D | ARG73 |
| D | ARG78 |
| D | HOH1384 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 C 1285 |
| Chain | Residue |
| C | ARG73 |
| C | ARG78 |
| C | HOH1363 |
| D | TRP136 |
| site_id | BC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 B 1286 |
| Chain | Residue |
| A | TRP136 |
| B | GLU71 |
| B | ARG78 |
| B | HOH1361 |
| site_id | BC3 |
| Number of Residues | 13 |
| Details | BINDING SITE FOR RESIDUE AKV C 1333 |
| Chain | Residue |
| C | PHE39 |
| C | ASN51 |
| C | TRP54 |
| C | MET91 |
| C | VAL92 |
| C | ASP121 |
| C | PRO123 |
| C | TYR125 |
| C | THR128 |
| C | HOH1341 |
| C | HOH1386 |
| C | HOH1412 |
| D | TRP122 |
| site_id | BC4 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE AKV B 1334 |
| Chain | Residue |
| A | TRP122 |
| B | PHE39 |
| B | ASN51 |
| B | TRP54 |
| B | MET91 |
| B | VAL92 |
| B | GLN105 |
| B | ASP121 |
| B | PRO123 |
| B | TYR125 |
| B | THR128 |
| B | HOH1358 |
| B | HOH1360 |
| B | HOH1478 |
| site_id | BC5 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE AKV A 1335 |
| Chain | Residue |
| A | PHE39 |
| A | ASN51 |
| A | TRP54 |
| A | VAL55 |
| A | MET91 |
| A | VAL92 |
| A | GLN105 |
| A | ASP121 |
| A | PRO123 |
| A | TYR125 |
| A | THR128 |
| A | HOH1349 |
| A | HOH1395 |
| A | HOH1428 |
| B | TRP122 |
| site_id | BC6 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE AKV D 1336 |
| Chain | Residue |
| D | HOH1461 |
| C | TRP122 |
| D | ASN33 |
| D | THR36 |
| D | PHE39 |
| D | ASN51 |
| D | TRP54 |
| D | MET91 |
| D | VAL92 |
| D | ASP121 |
| D | PRO123 |
| D | TYR125 |
| D | THR128 |
| D | HOH1437 |
| D | HOH1459 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 8 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | ASN51 | |
| A | GLN105 | |
| B | ASN51 | |
| B | GLN105 | |
| C | ASN51 | |
| C | GLN105 | |
| D | ASN51 | |
| D | GLN105 |
