6XSY
The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A with inhibitor 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine (KOU) at the beta-site
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000162 | biological_process | L-tryptophan biosynthetic process |
| A | 0003824 | molecular_function | catalytic activity |
| A | 0004834 | molecular_function | tryptophan synthase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005829 | cellular_component | cytosol |
| A | 0006568 | biological_process | L-tryptophan metabolic process |
| A | 0008652 | biological_process | amino acid biosynthetic process |
| A | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| A | 0016829 | molecular_function | lyase activity |
| B | 0000162 | biological_process | L-tryptophan biosynthetic process |
| B | 0004834 | molecular_function | tryptophan synthase activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0006568 | biological_process | L-tryptophan metabolic process |
| B | 0008652 | biological_process | amino acid biosynthetic process |
| B | 0009073 | biological_process | aromatic amino acid family biosynthetic process |
| B | 0016829 | molecular_function | lyase activity |
| B | 0042802 | molecular_function | identical protein binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | binding site for residue DMS A 301 |
| Chain | Residue |
| A | ILE41 |
| A | HIS92 |
| A | PRO93 |
| A | THR94 |
| A | ILE95 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | binding site for residue DMS A 302 |
| Chain | Residue |
| A | PHE152 |
| A | HOH434 |
| A | HOH438 |
| A | PHE139 |
| A | ARG140 |
| A | PRO150 |
| A | ILE151 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | binding site for residue DMS A 303 |
| Chain | Residue |
| A | LEU191 |
| A | PRO192 |
| A | LEU193 |
| A | GLN210 |
| A | ALA222 |
| A | HOH480 |
| site_id | AC4 |
| Number of Residues | 6 |
| Details | binding site for residue DMS A 304 |
| Chain | Residue |
| A | ASP38 |
| A | LYS91 |
| A | LEU144 |
| A | ARG145 |
| A | ASN147 |
| A | HOH517 |
| site_id | AC5 |
| Number of Residues | 4 |
| Details | binding site for residue DMS A 305 |
| Chain | Residue |
| A | ALA43 |
| A | ARG256 |
| A | SER260 |
| A | HOH413 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | binding site for residue DMS A 306 |
| Chain | Residue |
| A | HIS194 |
| A | ARG225 |
| A | HOH723 |
| B | HOH909 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | binding site for residue DMS A 307 |
| Chain | Residue |
| A | SER55 |
| A | LEU69 |
| A | PHE72 |
| A | HOH557 |
| B | GLY162 |
| B | HOH676 |
| site_id | AC8 |
| Number of Residues | 20 |
| Details | binding site for residue F9F A 308 |
| Chain | Residue |
| A | PHE22 |
| A | GLU49 |
| A | ALA59 |
| A | ILE64 |
| A | LEU100 |
| A | LEU127 |
| A | ALA129 |
| A | ILE153 |
| A | TYR175 |
| A | THR183 |
| A | GLY184 |
| A | PHE212 |
| A | GLY213 |
| A | ILE232 |
| A | GLY234 |
| A | SER235 |
| A | HOH436 |
| A | HOH477 |
| A | HOH481 |
| B | PRO18 |
| site_id | AC9 |
| Number of Residues | 7 |
| Details | binding site for residue DMS A 309 |
| Chain | Residue |
| A | MET1 |
| A | LEU144 |
| A | ASN147 |
| A | ILE148 |
| A | HOH525 |
| A | HOH555 |
| A | HOH629 |
| site_id | AD1 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 310 |
| Chain | Residue |
| A | PHE258 |
| A | ALA261 |
| A | HOH401 |
| A | HOH407 |
| B | GLU182 |
| site_id | AD2 |
| Number of Residues | 2 |
| Details | binding site for residue EDO A 311 |
| Chain | Residue |
| A | ARG15 |
| A | GLU16 |
| site_id | AD3 |
| Number of Residues | 1 |
| Details | binding site for residue CL A 312 |
| Chain | Residue |
| A | HOH681 |
| site_id | AD4 |
| Number of Residues | 1 |
| Details | binding site for residue CL A 313 |
| Chain | Residue |
| A | HOH677 |
| site_id | AD5 |
| Number of Residues | 4 |
| Details | binding site for residue CL A 314 |
| Chain | Residue |
| A | PHE107 |
| A | ASN108 |
| A | HOH636 |
| B | HOH794 |
| site_id | AD6 |
| Number of Residues | 7 |
| Details | binding site for residue CL A 315 |
| Chain | Residue |
| A | SER221 |
| A | ALA265 |
| A | ARG267 |
| A | HOH431 |
| A | HOH659 |
| B | LYS99 |
| B | DMS404 |
| site_id | AD7 |
| Number of Residues | 5 |
| Details | binding site for residue DMS B 401 |
| Chain | Residue |
| B | TYR133 |
| B | GLU172 |
| B | ARG175 |
| B | ASP176 |
| B | HOH570 |
| site_id | AD8 |
| Number of Residues | 6 |
| Details | binding site for residue DMS B 402 |
| Chain | Residue |
| B | LYS50 |
| B | GLY54 |
| B | ARG55 |
| B | PRO56 |
| B | THR57 |
| B | GLN215 |
| site_id | AD9 |
| Number of Residues | 6 |
| Details | binding site for residue DMS B 403 |
| Chain | Residue |
| B | HOH554 |
| B | HOH806 |
| B | HOH809 |
| B | GLN42 |
| B | PHE45 |
| B | ALA46 |
| site_id | AE1 |
| Number of Residues | 6 |
| Details | binding site for residue DMS B 404 |
| Chain | Residue |
| A | SER221 |
| A | ARG225 |
| A | CL315 |
| B | LYS99 |
| B | ARG100 |
| B | HOH680 |
| site_id | AE2 |
| Number of Residues | 4 |
| Details | binding site for residue DMS B 405 |
| Chain | Residue |
| B | ILE262 |
| B | HIS267 |
| B | HIS273 |
| B | HOH574 |
| site_id | AE3 |
| Number of Residues | 3 |
| Details | binding site for residue DMS B 406 |
| Chain | Residue |
| B | GLU211 |
| B | HOH604 |
| B | HOH792 |
| site_id | AE4 |
| Number of Residues | 6 |
| Details | binding site for residue DMS B 407 |
| Chain | Residue |
| A | SER180 |
| B | GLY179 |
| B | SER180 |
| B | TYR181 |
| B | GLU182 |
| B | HOH670 |
| site_id | AE5 |
| Number of Residues | 6 |
| Details | binding site for residue DMS B 408 |
| Chain | Residue |
| B | LEU271 |
| B | LYS272 |
| B | GLY274 |
| B | HOH655 |
| B | HOH705 |
| B | HOH747 |
| site_id | AE6 |
| Number of Residues | 4 |
| Details | binding site for residue DMS B 409 |
| Chain | Residue |
| B | PRO23 |
| B | GLN27 |
| B | TYR181 |
| B | HOH591 |
| site_id | AE7 |
| Number of Residues | 6 |
| Details | binding site for residue EDO B 410 |
| Chain | Residue |
| B | SER143 |
| B | VAL146 |
| B | PHE147 |
| B | ARG150 |
| B | HOH585 |
| B | HOH693 |
| site_id | AE8 |
| Number of Residues | 5 |
| Details | binding site for residue EDO B 411 |
| Chain | Residue |
| B | GLN36 |
| B | GLN42 |
| B | DMS413 |
| B | HOH528 |
| B | HOH809 |
| site_id | AE9 |
| Number of Residues | 3 |
| Details | binding site for residue DMS B 412 |
| Chain | Residue |
| B | ARG202 |
| B | GLN312 |
| B | HOH713 |
| site_id | AF1 |
| Number of Residues | 2 |
| Details | binding site for residue DMS B 413 |
| Chain | Residue |
| B | LYS37 |
| B | EDO411 |
| site_id | AF2 |
| Number of Residues | 6 |
| Details | binding site for residue DMS B 414 |
| Chain | Residue |
| B | MET286 |
| B | MET287 |
| B | GLN288 |
| B | GLU295 |
| B | HOH526 |
| B | HOH812 |
| site_id | AF3 |
| Number of Residues | 22 |
| Details | binding site for residue KOU B 415 |
| Chain | Residue |
| B | HIS86 |
| B | LYS87 |
| B | THR110 |
| B | GLY111 |
| B | ALA112 |
| B | GLY113 |
| B | GLN114 |
| B | HIS115 |
| B | THR190 |
| B | GLY232 |
| B | GLY233 |
| B | GLY234 |
| B | SER235 |
| B | ASN236 |
| B | GLY303 |
| B | ASP305 |
| B | GLU350 |
| B | HOH506 |
| B | HOH622 |
| B | HOH638 |
| B | HOH652 |
| B | HOH800 |
| site_id | AF4 |
| Number of Residues | 3 |
| Details | binding site for residue CS B 416 |
| Chain | Residue |
| B | THR66 |
| B | THR69 |
| B | THR71 |
| site_id | AF5 |
| Number of Residues | 7 |
| Details | binding site for residue CS B 417 |
| Chain | Residue |
| B | VAL231 |
| B | GLY232 |
| B | GLU256 |
| B | GLY268 |
| B | LEU304 |
| B | PHE306 |
| B | SER308 |
| site_id | AF6 |
| Number of Residues | 2 |
| Details | binding site for residue CL B 418 |
| Chain | Residue |
| B | ASP225 |
| B | SER249 |
| site_id | AF7 |
| Number of Residues | 4 |
| Details | binding site for residue CL B 419 |
| Chain | Residue |
| B | GLU369 |
| B | HOH584 |
| B | HOH694 |
| B | HOH822 |
| site_id | AF8 |
| Number of Residues | 1 |
| Details | binding site for residue CL B 420 |
| Chain | Residue |
| B | ASP323 |
| site_id | AF9 |
| Number of Residues | 4 |
| Details | binding site for residue CL B 421 |
| Chain | Residue |
| B | LEU4 |
| B | LEU5 |
| B | ASN6 |
| B | HOH598 |
| site_id | AG1 |
| Number of Residues | 1 |
| Details | binding site for residue CL B 422 |
| Chain | Residue |
| B | TYR8 |
Functional Information from PROSITE/UniProt
| site_id | PS00167 |
| Number of Residues | 14 |
| Details | TRP_SYNTHASE_ALPHA Tryptophan synthase alpha chain signature. LELGvPFSDPLADG |
| Chain | Residue | Details |
| A | LEU48-GLY61 |
| site_id | PS00168 |
| Number of Residues | 15 |
| Details | TRP_SYNTHASE_BETA Tryptophan synthase beta chain pyridoxal-phosphate attachment site. LlHgGAHKtNqvLgQ |
| Chain | Residue | Details |
| B | LEU80-GLN94 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Proton acceptor"} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | Modified residue: {"description":"N6-(pyridoxal phosphate)lysine"} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 3 |
| Details | M-CSA 383 |
| Chain | Residue | Details |
| B | LYS87 | electron pair acceptor, electron pair donor, nucleofuge, nucleophile, proton acceptor, proton donor |
| B | GLU109 | |
| B | ALA377 | hydrogen bond donor |
