4FZJ
Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC 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 | 2 |
| Details | BINDING SITE FOR RESIDUE EOH A 401 |
| Chain | Residue |
| A | HOH748 |
| A | HOH758 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EOH A 402 |
| Chain | Residue |
| A | THR218 |
| B | HIS222 |
| B | THR225 |
| B | HOH502 |
| site_id | AC3 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EOH A 403 |
| Chain | Residue |
| A | ASN176 |
| B | GLY18 |
| site_id | AC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO A 404 |
| Chain | Residue |
| A | TYR110 |
| A | GLY113 |
| A | ARG115 |
| A | THR116 |
| A | LYS145 |
| B | ASP174 |
| A | MET109 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE 0W1 A 405 |
| Chain | Residue |
| A | ARG188 |
| A | SER214 |
| A | THR218 |
| A | ILE283 |
| A | HOH639 |
| A | HOH640 |
| site_id | AC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO A 406 |
| Chain | Residue |
| A | HIS44 |
| A | GLY46 |
| A | HIS47 |
| A | LYS160 |
| A | EDO409 |
| A | HOH630 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 407 |
| Chain | Residue |
| A | PRO38 |
| A | GLN72 |
| A | VAL142 |
| A | HOH586 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GOL A 408 |
| Chain | Residue |
| B | PHE6 |
| B | ALA26 |
| B | LEU27 |
| B | HOH718 |
| site_id | AC9 |
| Number of Residues | 10 |
| Details | BINDING SITE FOR RESIDUE EDO A 409 |
| Chain | Residue |
| A | GLY46 |
| A | GLY158 |
| A | GLU159 |
| A | LYS160 |
| A | VAL184 |
| A | PRO185 |
| A | THR186 |
| A | VAL187 |
| A | EDO406 |
| A | HOH630 |
| site_id | BC1 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 0W1 B 401 |
| Chain | Residue |
| B | GLY46 |
| B | HIS47 |
| B | LEU50 |
| B | PRO185 |
| B | THR186 |
| B | VAL187 |
| B | MET195 |
| B | EDO404 |
| B | HOH552 |
| B | HOH634 |
| B | HOH757 |
| B | HOH771 |
| site_id | BC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE 0W1 B 402 |
| Chain | Residue |
| B | ARG188 |
| B | SER214 |
| B | THR218 |
| B | ILE283 |
| B | HOH648 |
| B | HOH745 |
| site_id | BC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO B 403 |
| Chain | Residue |
| B | GLY244 |
| B | ARG273 |
| B | GLY275 |
| B | HOH510 |
| site_id | BC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO B 404 |
| Chain | Residue |
| B | HIS44 |
| B | SER197 |
| B | 0W1401 |
| B | HOH558 |
| B | HOH757 |
| B | HOH758 |
| site_id | BC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO B 405 |
| Chain | Residue |
| A | ASP174 |
| B | TYR110 |
| B | GLY113 |
| B | LEU114 |
| B | ARG115 |
| B | THR116 |
| B | LYS145 |
| site_id | BC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EOH B 406 |
| Chain | Residue |
| B | ARG236 |
| B | HOH667 |
| B | HOH674 |
| B | HOH687 |
| site_id | BC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EOH B 407 |
| Chain | Residue |
| B | SER15 |
| B | ALA16 |
| B | ALA108 |
| B | HOH606 |
| B | HOH720 |
| site_id | BC8 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE EOH B 408 |
| Chain | Residue |
| B | ASP254 |
| B | GLY256 |
| site_id | BC9 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EOH B 409 |
| Chain | Residue |
| A | GLN148 |
| A | ARG151 |
| A | HOH749 |
| B | GLN148 |
| B | ASP178 |
| B | VAL179 |
| B | HOH546 |
| site_id | CC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GOL B 410 |
| Chain | Residue |
| B | PHE67 |
| B | GLN72 |
| B | VAL142 |
| B | HOH540 |
| B | HOH756 |
| B | PRO38 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 2 |
| Details | ACT_SITE: Proton donor |
| Chain | Residue | Details |
| B | HIS47 | |
| A | 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 | 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 |
| A | ARG198 | 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 |
