3IUE
Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-2-ylsulfonylcarbamoyl)-1H-indol-1-yl) acetic acid
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0000287 | molecular_function | magnesium ion binding |
| A | 0004592 | molecular_function | pantoate-beta-alanine ligase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005524 | molecular_function | ATP binding |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0015940 | biological_process | pantothenate biosynthetic process |
| A | 0016874 | molecular_function | ligase activity |
| A | 0019482 | biological_process | beta-alanine metabolic process |
| A | 0030145 | molecular_function | manganese ion binding |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0000287 | molecular_function | magnesium ion binding |
| B | 0004592 | molecular_function | pantoate-beta-alanine ligase activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005524 | molecular_function | ATP binding |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0015940 | biological_process | pantothenate biosynthetic process |
| B | 0016874 | molecular_function | ligase activity |
| B | 0019482 | biological_process | beta-alanine metabolic process |
| B | 0030145 | molecular_function | manganese ion binding |
| B | 0046872 | molecular_function | metal ion binding |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 20 |
| Details | BINDING SITE FOR RESIDUE FG3 A 302 |
| Chain | Residue |
| A | PRO38 |
| A | GLN164 |
| A | PRO185 |
| A | VAL187 |
| A | MET195 |
| A | SER196 |
| A | SER197 |
| A | HOH483 |
| A | HOH595 |
| A | HOH599 |
| A | HOH605 |
| A | THR39 |
| A | EDO720 |
| A | MET40 |
| A | HIS44 |
| A | GLY46 |
| A | HIS47 |
| A | TYR82 |
| A | LYS160 |
| A | ASP161 |
| site_id | AC2 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE FG3 A 303 |
| Chain | Residue |
| A | MET71 |
| A | LEU114 |
| A | PRO133 |
| A | THR134 |
| A | GLY138 |
| A | HOH304 |
| A | HOH608 |
| A | EOH722 |
| B | ILE3 |
| B | PRO4 |
| B | PHE6 |
| B | PRO8 |
| B | LEU27 |
| B | THR30 |
| B | ARG32 |
| B | GLN119 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE GOL A 707 |
| Chain | Residue |
| A | LEU262 |
| A | ASN263 |
| A | ILE287 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 708 |
| Chain | Residue |
| A | HIS44 |
| A | GLU189 |
| A | MET195 |
| A | SER196 |
| A | ASN199 |
| A | HOH409 |
| A | HOH520 |
| site_id | AC5 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL A 710 |
| Chain | Residue |
| A | PRO17 |
| A | ALA21 |
| A | ARG25 |
| A | GLN148 |
| B | ASN176 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 716 |
| Chain | Residue |
| A | MET109 |
| A | TYR110 |
| A | GLY113 |
| A | LEU114 |
| A | ARG115 |
| A | THR116 |
| A | LYS145 |
| B | ASP174 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 717 |
| Chain | Residue |
| A | GLU128 |
| A | HIS135 |
| A | HOH414 |
| A | HOH633 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 719 |
| Chain | Residue |
| A | PRO111 |
| A | ASP112 |
| A | HOH499 |
| A | EOH723 |
| site_id | AC9 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE EDO A 720 |
| Chain | Residue |
| A | PRO38 |
| A | MET40 |
| A | GLN72 |
| A | VAL142 |
| A | FG3302 |
| A | HOH398 |
| A | HOH593 |
| A | HOH641 |
| site_id | BC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EOH A 721 |
| Chain | Residue |
| A | ALA205 |
| A | GLN206 |
| A | ALA209 |
| A | PRO243 |
| A | HOH438 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EOH A 722 |
| Chain | Residue |
| A | ARG115 |
| A | THR117 |
| A | FG3303 |
| A | HOH429 |
| B | GLN119 |
| B | PRO120 |
| site_id | BC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EOH A 723 |
| Chain | Residue |
| A | HOH499 |
| A | HOH606 |
| A | EDO719 |
| site_id | BC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EOH A 724 |
| Chain | Residue |
| A | THR218 |
| A | HOH631 |
| B | HIS222 |
| B | THR225 |
| site_id | BC5 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EOH A 725 |
| Chain | Residue |
| A | ASN176 |
| B | GLY18 |
| site_id | BC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EOH A 726 |
| Chain | Residue |
| A | THR105 |
| A | THR106 |
| A | HOH389 |
| site_id | BC7 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE FG3 B 302 |
| Chain | Residue |
| B | THR39 |
| B | MET40 |
| B | HIS44 |
| B | GLY46 |
| B | HIS47 |
| B | LEU50 |
| B | HIS135 |
| B | LYS160 |
| B | ASP161 |
| B | GLN164 |
| B | PRO185 |
| B | VAL187 |
| B | MET195 |
| B | SER196 |
| B | SER197 |
| B | HOH453 |
| B | HOH596 |
| B | HOH601 |
| B | HOH635 |
| B | HOH644 |
| B | GOL712 |
| B | PRO38 |
| site_id | BC8 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE GOL B 709 |
| Chain | Residue |
| A | GLN148 |
| A | ARG151 |
| B | LEU147 |
| B | GLN148 |
| B | ARG151 |
| B | LEU177 |
| B | ASP178 |
| B | VAL179 |
| B | HOH333 |
| B | HOH335 |
| site_id | BC9 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE GOL B 711 |
| Chain | Residue |
| B | TYR201 |
| B | LEU202 |
| B | GLN206 |
| B | LEU274 |
| B | THR276 |
| B | THR277 |
| B | HOH378 |
| B | HOH408 |
| site_id | CC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL B 712 |
| Chain | Residue |
| B | PRO38 |
| B | PHE67 |
| B | VAL142 |
| B | FG3302 |
| B | HOH327 |
| site_id | CC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL B 713 |
| Chain | Residue |
| A | ARG169 |
| A | ALA173 |
| A | HOH329 |
| B | ASP112 |
| B | ARG115 |
| B | HOH417 |
| B | HOH460 |
| site_id | CC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO B 714 |
| Chain | Residue |
| B | GLU10 |
| B | LEU11 |
| B | ARG94 |
| site_id | CC4 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE EDO B 715 |
| Chain | Residue |
| A | ASP174 |
| B | MET109 |
| B | TYR110 |
| B | GLY113 |
| B | LEU114 |
| B | ARG115 |
| B | THR116 |
| B | THR117 |
| B | LYS145 |
| site_id | CC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 718 |
| Chain | Residue |
| B | ALA224 |
| B | THR225 |
| B | GLU286 |
| B | ILE287 |
| B | GLY288 |
| B | HOH376 |
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 | VAL187 | |
| A | MET195 | |
| B | MET40 | |
| B | GLY158 | |
| B | VAL187 | |
| B | MET195 | |
| A | MET40 | |
| A | GLY158 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 10 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | GLN164 | |
| B | GLN72 | |
| B | ASP88 | |
| B | ASP89 | |
| B | GLN92 | |
| B | GLN164 | |
| A | GLN72 | |
| A | ASP88 | |
| A | ASP89 | |
| A | 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 | ARG198 | electrostatic stabiliser, hydrogen bond donor |
| A | MET40 | electrostatic stabiliser |
| 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 | 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 |
| B | ARG198 | electrostatic stabiliser, hydrogen bond donor |
