4MUH
Crystal structure of pantothenate synthetase in complex with 2-(2-(5-acetamido-1,3,4-thiadiazol-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid
Functional Information from GO Data
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EOH A 401 |
| Chain | Residue |
| A | ARG115 |
| A | THR117 |
| A | HOH602 |
| B | GLN119 |
| B | PRO120 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EOH A 402 |
| Chain | Residue |
| A | THR218 |
| B | HIS222 |
| B | THR225 |
| site_id | AC3 |
| Number of Residues | 18 |
| Details | BINDING SITE FOR RESIDUE 2DN A 403 |
| Chain | Residue |
| A | THR39 |
| A | MET40 |
| A | HIS44 |
| A | GLY46 |
| A | HIS47 |
| A | LYS160 |
| A | GLN164 |
| A | PRO185 |
| A | VAL187 |
| A | MET195 |
| A | SER196 |
| A | SER197 |
| A | EDO405 |
| A | HOH515 |
| A | HOH679 |
| A | HOH684 |
| A | HOH693 |
| A | PRO38 |
| site_id | AC4 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 404 |
| Chain | Residue |
| A | MET109 |
| A | TYR110 |
| A | GLY113 |
| A | LEU114 |
| A | ARG115 |
| A | THR116 |
| A | LYS145 |
| B | ASP174 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO A 405 |
| Chain | Residue |
| A | GLN72 |
| A | VAL142 |
| A | 2DN403 |
| A | HOH580 |
| A | HOH684 |
| site_id | AC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 406 |
| Chain | Residue |
| A | ALA53 |
| A | VAL57 |
| A | ARG154 |
| A | PHE156 |
| A | VAL182 |
| A | HOH655 |
| site_id | AC7 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE EOH A 407 |
| Chain | Residue |
| A | MET71 |
| site_id | AC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 408 |
| Chain | Residue |
| A | LEU147 |
| A | GLN148 |
| A | ASP178 |
| A | HOH536 |
| A | HOH689 |
| B | GLN148 |
| B | ARG151 |
| site_id | AC9 |
| Number of Residues | 19 |
| Details | BINDING SITE FOR RESIDUE 2DN B 401 |
| Chain | Residue |
| B | THR39 |
| B | MET40 |
| B | HIS44 |
| B | GLY46 |
| B | HIS47 |
| B | HIS135 |
| B | GLN164 |
| B | PRO185 |
| B | VAL187 |
| B | MET195 |
| B | SER196 |
| B | SER197 |
| B | EDO404 |
| B | HOH541 |
| B | HOH654 |
| B | HOH657 |
| B | HOH661 |
| B | HOH662 |
| B | HOH671 |
| site_id | BC1 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE EDO B 402 |
| Chain | Residue |
| A | ASP174 |
| B | MET109 |
| B | TYR110 |
| B | GLY113 |
| B | LEU114 |
| B | ARG115 |
| B | THR116 |
| B | LYS145 |
| B | HOH523 |
| site_id | BC2 |
| Number of Residues | 1 |
| Details | BINDING SITE FOR RESIDUE EDO B 403 |
| Chain | Residue |
| B | HOH643 |
| site_id | BC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO B 404 |
| Chain | Residue |
| B | PRO38 |
| B | 2DN401 |
| B | HOH592 |
| site_id | BC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 405 |
| Chain | Residue |
| B | GLY244 |
| B | ARG273 |
| B | GLY275 |
| B | HOH677 |
| site_id | BC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE 2DN B 406 |
| Chain | Residue |
| B | PRO58 |
| B | ARG154 |
| B | PHE156 |
| site_id | BC6 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EOH B 407 |
| Chain | Residue |
| B | ASN176 |
| B | HOH531 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: Proton donor |
| Chain | Residue | Details |
| A | HIS47 | |
| B | HIS47 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:16460002 |
| Chain | Residue | Details |
| A | MET40 | |
| A | GLY158 | |
| A | VAL187 | |
| A | MET195 | |
| B | MET40 | |
| B | GLY158 | |
| B | VAL187 | |
| B | MET195 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 10 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | GLN72 | |
| B | GLN164 | |
| A | ASP88 | |
| A | ASP89 | |
| A | GLN92 | |
| A | GLN164 | |
| B | GLN72 | |
| B | ASP88 | |
| B | ASP89 | |
| B | GLN92 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | MOD_RES: N-acetylthreonine => ECO:0007744|PubMed:21969609 |
| Chain | Residue | Details |
| A | ALA2 | |
| B | ALA2 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 10 |
| Details | M-CSA 229 |
| Chain | Residue | Details |
| A | MET40 | electrostatic stabiliser |
| A | ARG198 | electrostatic stabiliser, hydrogen bond donor |
| A | HIS44 | electrostatic stabiliser, hydrogen bond donor, van der waals interaction |
| A | HIS47 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, van der waals interaction |
| A | ASP88 | metal ligand |
| A | ASP89 | metal ligand |
| A | GLN92 | metal ligand |
| A | LYS160 | electrostatic stabiliser |
| A | SER196 | electrostatic stabiliser, hydrogen bond donor |
| A | SER197 | electrostatic stabiliser, hydrogen bond donor |
| site_id | MCSA2 |
| Number of Residues | 10 |
| Details | M-CSA 229 |
| Chain | Residue | Details |
| B | MET40 | electrostatic stabiliser |
| B | ARG198 | electrostatic stabiliser, hydrogen bond donor |
| B | HIS44 | electrostatic stabiliser, hydrogen bond donor, van der waals interaction |
| B | HIS47 | electrostatic stabiliser, hydrogen bond acceptor, hydrogen bond donor, proton acceptor, proton donor, van der waals interaction |
| B | ASP88 | metal ligand |
| B | ASP89 | metal ligand |
| B | GLN92 | metal ligand |
| B | LYS160 | electrostatic stabiliser |
| B | SER196 | electrostatic stabiliser, hydrogen bond donor |
| B | SER197 | electrostatic stabiliser, hydrogen bond donor |
