4OU1
Crystal structure of a computationally designed retro-aldolase covalently bound to folding probe 1 [(6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol]
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000162 | biological_process | tryptophan biosynthetic process |
| A | 0004425 | molecular_function | indole-3-glycerol-phosphate synthase activity |
| A | 0004640 | molecular_function | phosphoribosylanthranilate isomerase activity |
| A | 0006568 | biological_process | tryptophan metabolic process |
| A | 0016830 | molecular_function | carbon-carbon lyase activity |
| A | 0016831 | molecular_function | carboxy-lyase activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 2V7 A 301 |
| Chain | Residue |
| A | LYS53 |
| A | THR186 |
| A | GLY187 |
| A | LYS210 |
| A | GLU211 |
| A | BEZ302 |
| A | PO4303 |
| A | ASP56 |
| A | PRO57 |
| A | SER58 |
| A | PHE89 |
| A | TYR110 |
| A | ARG182 |
| A | ASP183 |
| A | TRP184 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE BEZ A 302 |
| Chain | Residue |
| A | TYR110 |
| A | ILE133 |
| A | ALA180 |
| A | TRP184 |
| A | LYS210 |
| A | 2V7301 |
| A | HOH527 |
| site_id | AC3 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE PO4 A 303 |
| Chain | Residue |
| A | LYS53 |
| A | ASP56 |
| A | SER58 |
| A | ARG171 |
| A | ARG182 |
| A | GLY233 |
| A | SER234 |
| A | 2V7301 |
| A | PO4304 |
| A | HOH406 |
| site_id | AC4 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE PO4 A 304 |
| Chain | Residue |
| A | GLU143 |
| A | ARG171 |
| A | ARG182 |
| A | ILE189 |
| A | GLU211 |
| A | GLY212 |
| A | ILE213 |
| A | PO4303 |
| A | HOH403 |
| A | HOH404 |
| A | HOH442 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 7 |
| Details | M-CSA 252 |
| Chain | Residue | Details |
| A | GLU51 | electrostatic stabiliser, hydrogen bond acceptor, increase acidity, increase basicity, proton acceptor, proton donor |
| A | LYS53 | electrostatic stabiliser, hydrogen bond donor, proton acceptor, proton donor |
| A | TYR110 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | ILE159 | activator, hydrogen bond acceptor, increase nucleophilicity |
| A | ALA180 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, increase acidity |
| A | LYS210 | electrostatic stabiliser |
| A | GLU211 | electrostatic stabiliser, hydrogen bond donor |
