1YYU
D100E Trichodiene Synthase: Complex With Mg, Pyrophosphate, and (4S)-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 | 3 |
| Details | BINDING SITE FOR RESIDUE MG B 708 |
| Chain | Residue |
| B | GLU100 |
| B | POP706 |
| B | HOH766 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG A 702 |
| Chain | Residue |
| A | ASN225 |
| A | ASP226 |
| A | SER229 |
| A | GLU233 |
| A | POP701 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG B 707 |
| Chain | Residue |
| B | SER229 |
| B | GLU233 |
| B | POP706 |
| B | ASN225 |
| site_id | AC4 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE MG A 703 |
| Chain | Residue |
| A | POP701 |
| A | HOH753 |
| site_id | AC5 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE RAZ A 710 |
| Chain | Residue |
| A | ILE70 |
| A | MET73 |
| A | TYR93 |
| A | THR96 |
| A | LEU97 |
| A | ARG182 |
| A | LEU187 |
| A | ASN225 |
| A | TYR295 |
| A | TRP298 |
| A | POP701 |
| site_id | AC6 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE SAZ B 709 |
| Chain | Residue |
| B | ILE70 |
| B | MET73 |
| B | TYR93 |
| B | THR96 |
| B | ARG182 |
| B | GLY186 |
| B | LEU187 |
| B | ASN225 |
| B | TYR295 |
| B | TRP298 |
| B | POP706 |
| site_id | AC7 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE POP B 706 |
| Chain | Residue |
| B | ARG182 |
| B | ASN225 |
| B | SER229 |
| B | LYS232 |
| B | GLU233 |
| B | ARG304 |
| B | TYR305 |
| B | MG707 |
| B | MG708 |
| B | SAZ709 |
| B | HOH757 |
| B | HOH766 |
| site_id | AC8 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE POP A 701 |
| Chain | Residue |
| A | ARG182 |
| A | ASN225 |
| A | SER229 |
| A | LYS232 |
| A | GLU233 |
| A | ARG304 |
| A | TYR305 |
| A | MG702 |
| A | MG703 |
| A | RAZ710 |
| A | HOH753 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 750 |
| Chain | Residue |
| A | TYR113 |
| A | TRP128 |
| A | ASN132 |
| B | PHE114 |
| site_id | BC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO B 751 |
| Chain | Residue |
| A | PHE114 |
| B | TYR113 |
| B | TRP128 |
| B | ASN132 |
| B | ILE151 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:17996718, ECO:0007744|PDB:2PS7 |
| Chain | Residue | Details |
| A | GLU100 | |
| A | GLU164 | |
| B | GLU100 | |
| B | GLU164 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 6 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:15835903, ECO:0000269|PubMed:16171386, ECO:0000269|PubMed:17996718, ECO:0007744|PDB:1YYQ, ECO:0007744|PDB:1YYR, ECO:0007744|PDB:1YYU, ECO:0007744|PDB:2AET, ECO:0007744|PDB:2PS8 |
| Chain | Residue | Details |
| A | ASN225 | |
| A | SER229 | |
| A | GLU233 | |
| B | ASN225 | |
| B | SER229 | |
| B | GLU233 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:16171386, ECO:0000269|PubMed:17996718, ECO:0007744|PDB:2AEK, ECO:0007744|PDB:2PS4 |
| Chain | Residue | Details |
| A | ASP239 | |
| A | ILE241 | |
| B | ASP239 | |
| B | ILE241 |
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 | GLU100 | 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 | ARG304 | 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 | GLU100 | 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 | ARG304 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
| B | TYR305 | electrostatic stabiliser, hydrogen bond donor, increase nucleophilicity, promote heterolysis |
