3NZ1
Crystal Structure of Kemp Elimination Catalyst 1A53-2 Complexed with Transition State Analog 5-Nitro Benzotriazole
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 | 9 |
| Details | BINDING SITE FOR RESIDUE 3NY A 262 |
| Chain | Residue |
| A | ALA51 |
| A | LYS53 |
| A | ALA81 |
| A | ALA83 |
| A | TRP110 |
| A | GLU178 |
| A | TRP210 |
| A | GLN211 |
| A | SO4267 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 263 |
| Chain | Residue |
| A | ARG3 |
| A | TYR4 |
| A | ARG97 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 264 |
| Chain | Residue |
| A | ARG36 |
| A | GLU39 |
| A | LYS42 |
| A | ARG43 |
| site_id | AC4 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE SO4 A 265 |
| Chain | Residue |
| A | LYS53 |
| A | TRP210 |
| A | GLN211 |
| A | GLY212 |
| A | GLY233 |
| A | SER234 |
| A | SO4267 |
| A | HOH325 |
| A | HOH357 |
| A | HOH363 |
| A | HOH384 |
| site_id | AC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 266 |
| Chain | Residue |
| A | LYS10 |
| A | ARG18 |
| A | LYS71 |
| site_id | AC6 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE SO4 A 267 |
| Chain | Residue |
| A | LYS53 |
| A | SER56 |
| A | SER58 |
| A | PHE89 |
| A | GLN211 |
| A | 3NY262 |
| A | SO4265 |
| A | HOH363 |
| A | HOH414 |
| A | HOH431 |
| site_id | AC7 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE SO4 A 268 |
| Chain | Residue |
| A | SER21 |
| A | ARG23 |
| A | ARG64 |
| A | ASP65 |
| A | GLU68 |
| A | HOH293 |
| A | HOH361 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE TLA A 269 |
| Chain | Residue |
| A | PHE40 |
| A | ILE45 |
| A | ARG75 |
| A | ILE247 |
| site_id | AC9 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE TLA A 270 |
| Chain | Residue |
| A | TYR148 |
| A | SER151 |
| A | TYR152 |
| site_id | BC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE TLA A 271 |
| Chain | Residue |
| A | TRP8 |
| A | LEU187 |
| A | ASN204 |
| A | HOH324 |
| A | HOH333 |
| A | HOH397 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 7 |
| Details | M-CSA 252 |
| Chain | Residue | Details |
| A | ALA51 | 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 | TRP110 | hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor |
| A | VAL159 | activator, hydrogen bond acceptor, increase nucleophilicity |
| A | ALA180 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, increase acidity |
| A | TRP210 | electrostatic stabiliser |
| A | GLN211 | electrostatic stabiliser, hydrogen bond donor |
