2AEL
R304K Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4R)-7-Azabisabolene
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0016106 | biological_process | sesquiterpenoid biosynthetic process |
| A | 0016829 | molecular_function | lyase activity |
| A | 0016838 | molecular_function | carbon-oxygen lyase activity, acting on phosphates |
| A | 0045482 | molecular_function | trichodiene synthase activity |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0016106 | biological_process | sesquiterpenoid biosynthetic process |
| B | 0016829 | molecular_function | lyase activity |
| B | 0016838 | molecular_function | carbon-oxygen lyase activity, acting on phosphates |
| B | 0045482 | molecular_function | trichodiene synthase activity |
| B | 0046872 | molecular_function | metal ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE MG B 701 |
| Chain | Residue |
| B | ARG182 |
| B | ASN225 |
| B | ASP226 |
| B | SER229 |
| B | GLU233 |
| B | POP700 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MG B 702 |
| Chain | Residue |
| B | ASP100 |
| B | ASP239 |
| B | POP700 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE MG B 703 |
| Chain | Residue |
| B | ASP100 |
| B | GLU164 |
| B | POP700 |
| site_id | AC4 |
| Number of Residues | 14 |
| Details | BINDING SITE FOR RESIDUE SAZ B 704 |
| Chain | Residue |
| B | MET73 |
| B | THR96 |
| B | LEU97 |
| B | PHE157 |
| B | ASN185 |
| B | GLY186 |
| B | LEU187 |
| B | MET221 |
| B | ASN225 |
| B | TYR295 |
| B | TRP298 |
| B | LYS304 |
| B | TYR305 |
| B | POP700 |
| site_id | AC5 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE POP B 700 |
| Chain | Residue |
| B | ASP100 |
| B | ARG182 |
| B | ASN225 |
| B | SER229 |
| B | LYS232 |
| B | GLU233 |
| B | LYS304 |
| B | TYR305 |
| B | MG701 |
| B | MG702 |
| B | MG703 |
| B | SAZ704 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 750 |
| Chain | Residue |
| A | TYR113 |
| A | TRP128 |
| A | ASN132 |
| A | HOH773 |
| B | PHE114 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 751 |
| Chain | Residue |
| B | TYR113 |
| B | TRP128 |
| B | ASN132 |
| B | PHE135 |
| B | HOH769 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 752 |
| Chain | Residue |
| A | MET73 |
| A | MET221 |
| A | TYR295 |
| A | HOH839 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 8 |
| Details | Region: {"description":"Aspartate-rich domain","evidences":[{"source":"PubMed","id":"8823172","evidenceCode":"ECO:0000303"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"17996718","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2PS7","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 6 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"15835903","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16171386","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17996718","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1YYQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YYR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YYU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AET","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2PS8","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"16171386","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"17996718","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2AEK","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2PS4","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 8 |
| Details | M-CSA 262 |
| Chain | Residue | Details |
| A | TYR93 | electrostatic stabiliser, polar/non-polar interaction, van der waals interaction |
| A | THR96 | steric role, van der waals interaction |
| A | LEU97 | steric role, van der waals interaction |
| A | ASP100 | electrostatic stabiliser, metal ligand |
| A | ARG182 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
| A | LYS232 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
| A | LYS304 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
| A | TYR305 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
| site_id | MCSA2 |
| Number of Residues | 8 |
| Details | M-CSA 262 |
| Chain | Residue | Details |
| B | TYR93 | electrostatic stabiliser, polar/non-polar interaction, van der waals interaction |
| B | THR96 | steric role, van der waals interaction |
| B | LEU97 | steric role, van der waals interaction |
| B | ASP100 | electrostatic stabiliser, metal ligand |
| B | ARG182 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
| B | LYS232 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
| B | LYS304 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
| B | TYR305 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
