3A18
Crystal Structure of Aldoxime Dehydratase (OxdRE) in Complex with Butyraldoxime (soaked crystal)
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0016829 | molecular_function | lyase activity |
| A | 0034013 | molecular_function | aliphatic aldoxime dehydratase activity |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0016829 | molecular_function | lyase activity |
| B | 0034013 | molecular_function | aliphatic aldoxime dehydratase activity |
| B | 0046872 | molecular_function | metal ion binding |
| C | 0016829 | molecular_function | lyase activity |
| C | 0034013 | molecular_function | aliphatic aldoxime dehydratase activity |
| C | 0046872 | molecular_function | metal ion binding |
| D | 0016829 | molecular_function | lyase activity |
| D | 0034013 | molecular_function | aliphatic aldoxime dehydratase activity |
| D | 0046872 | molecular_function | metal ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE HEM A 354 |
| Chain | Residue |
| A | PHE27 |
| A | SER219 |
| A | ILE238 |
| A | LEU242 |
| A | MET246 |
| A | ASN279 |
| A | LEU289 |
| A | TRP292 |
| A | SER293 |
| A | HIS299 |
| A | ILE302 |
| A | HIS169 |
| A | PHE306 |
| A | BXO355 |
| A | HOH372 |
| A | HOH444 |
| A | HOH514 |
| A | GLY170 |
| A | TYR171 |
| A | TRP172 |
| A | GLY173 |
| A | SER174 |
| A | MET175 |
| A | ILE217 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE BXO A 355 |
| Chain | Residue |
| A | MET29 |
| A | SER219 |
| A | HIS320 |
| A | HEM354 |
| site_id | AC3 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE HEM B 354 |
| Chain | Residue |
| B | PHE27 |
| B | HIS169 |
| B | GLY170 |
| B | TYR171 |
| B | TRP172 |
| B | GLY173 |
| B | SER174 |
| B | MET175 |
| B | SER219 |
| B | ILE238 |
| B | MET246 |
| B | ASN279 |
| B | LEU289 |
| B | TRP292 |
| B | SER293 |
| B | HIS299 |
| B | ILE302 |
| B | PHE306 |
| B | PHE307 |
| B | BXO355 |
| B | HOH396 |
| B | HOH480 |
| B | HOH528 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE BXO B 355 |
| Chain | Residue |
| B | MET29 |
| B | SER219 |
| B | TYR319 |
| B | HIS320 |
| B | HEM354 |
| site_id | AC5 |
| Number of Residues | 24 |
| Details | BINDING SITE FOR RESIDUE HEM C 354 |
| Chain | Residue |
| C | PHE27 |
| C | HIS169 |
| C | GLY170 |
| C | TYR171 |
| C | TRP172 |
| C | GLY173 |
| C | SER174 |
| C | MET175 |
| C | ILE217 |
| C | SER219 |
| C | ILE238 |
| C | LEU242 |
| C | MET246 |
| C | ASN279 |
| C | LEU289 |
| C | TRP292 |
| C | SER293 |
| C | HIS299 |
| C | ILE302 |
| C | PHE306 |
| C | BXO355 |
| C | HOH421 |
| C | HOH438 |
| D | HOH816 |
| site_id | AC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE BXO C 355 |
| Chain | Residue |
| C | SER219 |
| C | HIS320 |
| C | HEM354 |
| site_id | AC7 |
| Number of Residues | 25 |
| Details | BINDING SITE FOR RESIDUE HEM D 354 |
| Chain | Residue |
| D | HIS299 |
| D | ILE302 |
| D | PHE303 |
| D | PHE306 |
| D | LEU318 |
| D | BXO355 |
| D | HOH371 |
| D | HOH389 |
| D | HOH694 |
| D | PHE27 |
| D | HIS169 |
| D | GLY170 |
| D | TYR171 |
| D | TRP172 |
| D | GLY173 |
| D | SER174 |
| D | MET175 |
| D | SER219 |
| D | ILE238 |
| D | LEU242 |
| D | MET246 |
| D | ASN279 |
| D | LEU289 |
| D | TRP292 |
| D | SER293 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE BXO D 355 |
| Chain | Residue |
| D | SER219 |
| D | TYR319 |
| D | HIS320 |
| D | HEM354 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | Active site: {"evidences":[{"source":"PubMed","id":"19740758","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"19740758","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"3A16","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A17","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A18","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | Binding site: {"description":"axial binding residue","evidences":[{"source":"PubMed","id":"19740758","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3A15","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A16","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A17","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3A18","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 6 |
| Details | M-CSA 361 |
| Chain | Residue | Details |
| A | GLU143 | hydrogen bond acceptor, steric role |
| A | ARG178 | hydrogen bond donor, steric role |
| A | SER219 | hydrogen bond acceptor, steric role |
| A | HIS299 | metal ligand, steric role |
| A | PHE306 | steric role |
| A | HIS320 | activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor |
| site_id | MCSA2 |
| Number of Residues | 6 |
| Details | M-CSA 361 |
| Chain | Residue | Details |
| B | GLU143 | hydrogen bond acceptor, steric role |
| B | ARG178 | hydrogen bond donor, steric role |
| B | SER219 | hydrogen bond acceptor, steric role |
| B | HIS299 | metal ligand, steric role |
| B | PHE306 | steric role |
| B | HIS320 | activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor |
| site_id | MCSA3 |
| Number of Residues | 6 |
| Details | M-CSA 361 |
| Chain | Residue | Details |
| C | GLU143 | hydrogen bond acceptor, steric role |
| C | ARG178 | hydrogen bond donor, steric role |
| C | SER219 | hydrogen bond acceptor, steric role |
| C | HIS299 | metal ligand, steric role |
| C | PHE306 | steric role |
| C | HIS320 | activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor |
| site_id | MCSA4 |
| Number of Residues | 6 |
| Details | M-CSA 361 |
| Chain | Residue | Details |
| D | GLU143 | hydrogen bond acceptor, steric role |
| D | ARG178 | hydrogen bond donor, steric role |
| D | SER219 | hydrogen bond acceptor, steric role |
| D | HIS299 | metal ligand, steric role |
| D | PHE306 | steric role |
| D | HIS320 | activator, hydrogen bond acceptor, hydrogen bond donor, promote heterolysis, proton acceptor, proton donor |
