2A84
Crystal structure of A Pantothenate synthetase complexed with ATP
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 |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG A 1001 |
| Chain | Residue |
| A | ATP2001 |
| A | HOH3013 |
| A | HOH3069 |
| A | HOH3203 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE MG A 1002 |
| Chain | Residue |
| A | ASP88 |
| A | ASP89 |
| A | GLN92 |
| A | HOH3233 |
| site_id | AC3 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE ATP A 2001 |
| Chain | Residue |
| A | MET40 |
| A | HIS44 |
| A | HIS47 |
| A | LEU50 |
| A | PHE157 |
| A | GLY158 |
| A | LYS160 |
| A | ASP161 |
| A | PRO185 |
| A | THR186 |
| A | VAL187 |
| A | MET195 |
| A | SER196 |
| A | SER197 |
| A | ARG198 |
| A | MG1001 |
| A | GOL3001 |
| A | HOH3013 |
| A | HOH3040 |
| A | HOH3049 |
| A | HOH3069 |
| A | HOH3125 |
| A | HOH3186 |
| A | HOH3203 |
| A | HOH3217 |
| A | PRO38 |
| site_id | AC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL A 3001 |
| Chain | Residue |
| A | THR39 |
| A | GLN164 |
| A | ATP2001 |
| A | HOH3203 |
| A | HOH3222 |
| site_id | AC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 3002 |
| Chain | Residue |
| A | GLU128 |
| A | ARG132 |
| A | HIS135 |
| A | ARG198 |
| A | LEU280 |
| A | HOH3014 |
| A | HOH3193 |
| site_id | AC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 3003 |
| Chain | Residue |
| A | MET195 |
| A | SER196 |
| A | SER197 |
| A | ASN199 |
| A | ARG200 |
| A | HOH3081 |
| A | HOH3168 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 1 |
| Details | ACT_SITE: Proton donor |
| Chain | Residue | Details |
| A | HIS47 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:16460002 |
| Chain | Residue | Details |
| A | MET40 | |
| A | GLY158 | |
| A | VAL187 | |
| A | MET195 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 5 |
| Details | BINDING: |
| Chain | Residue | Details |
| A | GLN72 | |
| A | ASP88 | |
| A | ASP89 | |
| A | GLN92 | |
| A | GLN164 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 1 |
| Details | MOD_RES: N-acetylthreonine => ECO:0007744|PubMed:21969609 |
| Chain | Residue | Details |
| A | 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 |
