4O5T
Crystal structure of Diels-Alderase CE20 in complex with a product analog
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE XDA A 400 |
| Chain | Residue |
| A | LEU42 |
| A | TRP257 |
| A | ALA45 |
| A | TYR134 |
| A | LEU161 |
| A | CYS186 |
| A | GLN208 |
| A | GLY235 |
| A | THR236 |
| A | LYS238 |
| site_id | AC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE XDA B 400 |
| Chain | Residue |
| B | ALA45 |
| B | ASN46 |
| B | TYR134 |
| B | ILE159 |
| B | LEU161 |
| B | GLN208 |
| B | LYS238 |
| B | TRP257 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: Proton acceptor => ECO:0000269|PubMed:15966726 |
| Chain | Residue | Details |
| A | HIS300 | |
| B | HIS300 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000305 |
| Chain | Residue | Details |
| A | THR21 | |
| A | ALA133 | |
| A | ALA188 | |
| A | ALA242 | |
| B | THR21 | |
| B | ALA133 | |
| B | ALA188 | |
| B | ALA242 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 6 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:11435114, ECO:0000269|PubMed:14501113 |
| Chain | Residue | Details |
| A | VAL245 | |
| A | LEU286 | |
| A | HIS287 | |
| B | VAL245 | |
| B | LEU286 | |
| B | HIS287 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 6 |
| Details | M-CSA 686 |
| Chain | Residue | Details |
| A | THR21 | increase nucleophilicity, metal ligand, proton acceptor |
| A | GLU40 | electrostatic stabiliser, increase basicity |
| A | ALA133 | metal ligand |
| A | ALA188 | metal ligand |
| A | ALA242 | covalently attached, electrofuge, electrophile, increase nucleophilicity, metal ligand, nucleophile, proton acceptor |
| A | HIS300 | increase nucleophilicity, proton acceptor |
| site_id | MCSA2 |
| Number of Residues | 6 |
| Details | M-CSA 686 |
| Chain | Residue | Details |
| B | THR21 | increase nucleophilicity, metal ligand, proton acceptor |
| B | GLU40 | electrostatic stabiliser, increase basicity |
| B | ALA133 | metal ligand |
| B | ALA188 | metal ligand |
| B | ALA242 | covalently attached, electrofuge, electrophile, increase nucleophilicity, metal ligand, nucleophile, proton acceptor |
| B | HIS300 | increase nucleophilicity, proton acceptor |
