4MUN
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(2-nitro-4-(trifluoromethyl)phenylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid
Functional Information from GO Data
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EOH A 401 |
| Chain | Residue |
| A | THR218 |
| B | HIS222 |
| B | THR225 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EOH A 402 |
| Chain | Residue |
| A | ASN176 |
| A | HOH617 |
| A | HOH734 |
| site_id | AC3 |
| Number of Residues | 25 |
| Details | BINDING SITE FOR RESIDUE 2DZ A 403 |
| Chain | Residue |
| A | HIS44 |
| A | GLY46 |
| A | HIS47 |
| A | GLN72 |
| A | TYR82 |
| A | HIS135 |
| A | LYS160 |
| A | ASP161 |
| A | GLN164 |
| A | PRO185 |
| A | THR186 |
| A | VAL187 |
| A | MET195 |
| A | SER196 |
| A | SER197 |
| A | 2DZ405 |
| A | GOL408 |
| A | HOH574 |
| A | HOH652 |
| A | HOH718 |
| A | HOH720 |
| A | HOH731 |
| A | PRO38 |
| A | THR39 |
| A | MET40 |
| site_id | AC4 |
| Number of Residues | 18 |
| Details | BINDING SITE FOR RESIDUE 2DZ A 404 |
| Chain | Residue |
| A | MET71 |
| A | LEU114 |
| A | THR117 |
| A | PRO133 |
| A | THR134 |
| A | ALA137 |
| A | GLY138 |
| A | THR141 |
| A | HOH704 |
| A | HOH740 |
| B | ILE3 |
| B | PRO4 |
| B | PHE6 |
| B | PRO8 |
| B | LEU27 |
| B | THR30 |
| B | ARG32 |
| B | GLN119 |
| site_id | AC5 |
| Number of Residues | 15 |
| Details | BINDING SITE FOR RESIDUE 2DZ A 405 |
| Chain | Residue |
| A | ASP78 |
| A | ALA81 |
| A | TYR82 |
| A | PRO83 |
| A | GLU128 |
| A | PRO131 |
| A | ARG132 |
| A | HIS135 |
| A | SER197 |
| A | ARG198 |
| A | TYR201 |
| A | ARG278 |
| A | 2DZ403 |
| A | HOH515 |
| A | HOH614 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 406 |
| Chain | Residue |
| A | MET109 |
| A | TYR110 |
| A | GLY113 |
| A | ARG115 |
| A | THR116 |
| A | LYS145 |
| A | HOH738 |
| B | ASP174 |
| site_id | AC7 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL A 407 |
| Chain | Residue |
| A | LEU114 |
| A | ARG115 |
| A | THR117 |
| B | GLN119 |
| B | PRO120 |
| B | GLY121 |
| site_id | AC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL A 408 |
| Chain | Residue |
| A | PRO38 |
| A | MET40 |
| A | GLN72 |
| A | VAL143 |
| A | GLN164 |
| A | 2DZ403 |
| A | HOH585 |
| A | HOH716 |
| site_id | AC9 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EDO A 409 |
| Chain | Residue |
| A | PRO111 |
| A | ASP112 |
| site_id | BC1 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EOH A 410 |
| Chain | Residue |
| A | ALA205 |
| A | GLN206 |
| A | ALA209 |
| A | PRO243 |
| A | GLY244 |
| A | HOH619 |
| A | HOH748 |
| site_id | BC2 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE EDO A 411 |
| Chain | Residue |
| A | VAL179 |
| A | HOH537 |
| A | HOH709 |
| B | GLN148 |
| B | ARG151 |
| A | LEU147 |
| A | GLN148 |
| A | ARG151 |
| A | ASP178 |
| site_id | BC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL A 412 |
| Chain | Residue |
| A | ALA21 |
| A | SER24 |
| A | ARG25 |
| A | GLN148 |
| A | ILE149 |
| A | VAL150 |
| A | ARG151 |
| B | ASP178 |
| site_id | BC4 |
| Number of Residues | 25 |
| Details | BINDING SITE FOR RESIDUE 2DZ B 401 |
| Chain | Residue |
| B | PRO38 |
| B | THR39 |
| B | MET40 |
| B | HIS44 |
| B | GLY46 |
| B | HIS47 |
| B | HIS135 |
| B | VAL139 |
| B | VAL143 |
| B | PHE157 |
| B | LYS160 |
| B | ASP161 |
| B | GLN164 |
| B | PRO185 |
| B | THR186 |
| B | VAL187 |
| B | MET195 |
| B | SER196 |
| B | SER197 |
| B | HOH541 |
| B | HOH551 |
| B | HOH713 |
| B | HOH717 |
| B | HOH722 |
| B | HOH728 |
| site_id | BC5 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 402 |
| Chain | Residue |
| A | ASP174 |
| B | MET109 |
| B | TYR110 |
| B | GLY113 |
| B | ARG115 |
| B | THR116 |
| B | LYS145 |
| B | HOH537 |
| site_id | BC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO B 404 |
| Chain | Residue |
| A | GLN148 |
| A | ARG151 |
| B | LEU147 |
| B | GLN148 |
| B | ASP178 |
| B | VAL179 |
| B | HOH506 |
| B | HOH544 |
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 |
