3IVX
Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-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 | 19 |
Details | BINDING SITE FOR RESIDUE FG6 A 302 |
Chain | Residue |
A | PRO38 |
A | LYS160 |
A | ASP161 |
A | GLN164 |
A | PRO185 |
A | VAL187 |
A | MET195 |
A | SER196 |
A | SER197 |
A | HOH442 |
A | HOH511 |
A | THR39 |
A | MET40 |
A | HIS44 |
A | GLY46 |
A | HIS47 |
A | TYR82 |
A | VAL143 |
A | PHE157 |
site_id | AC2 |
Number of Residues | 14 |
Details | BINDING SITE FOR RESIDUE FG6 A 303 |
Chain | Residue |
A | MET71 |
A | LEU114 |
A | PRO133 |
A | THR134 |
A | ALA137 |
A | GLY138 |
A | HOH575 |
B | ILE3 |
B | PRO4 |
B | PHE6 |
B | PRO8 |
B | LEU27 |
B | ARG32 |
B | GLN119 |
site_id | AC3 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE EOH A 304 |
Chain | Residue |
A | ARG115 |
A | THR117 |
A | HOH431 |
B | GLN119 |
B | PRO120 |
site_id | AC4 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE EOH A 305 |
Chain | Residue |
A | THR218 |
B | HIS222 |
B | THR225 |
site_id | AC5 |
Number of Residues | 2 |
Details | BINDING SITE FOR RESIDUE EOH A 306 |
Chain | Residue |
A | ASN176 |
B | GLY18 |
site_id | AC6 |
Number of Residues | 1 |
Details | BINDING SITE FOR RESIDUE EOH A 504 |
Chain | Residue |
A | MET71 |
site_id | AC7 |
Number of Residues | 5 |
Details | BINDING SITE FOR RESIDUE EDO A 507 |
Chain | Residue |
A | ALA21 |
A | ARG28 |
A | ILE149 |
A | ARG151 |
B | ASP178 |
site_id | AC8 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE EDO A 508 |
Chain | Residue |
A | GLN148 |
A | ARG151 |
A | LEU177 |
A | ASP178 |
A | VAL179 |
A | HOH344 |
A | HOH529 |
B | GLN148 |
site_id | AC9 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE EDO A 532 |
Chain | Residue |
A | MET109 |
A | TYR110 |
A | GLY113 |
A | LEU114 |
A | ARG115 |
A | THR116 |
A | LYS145 |
B | ASP174 |
site_id | BC1 |
Number of Residues | 3 |
Details | BINDING SITE FOR RESIDUE EDO A 533 |
Chain | Residue |
A | PRO111 |
A | ASP112 |
A | HOH509 |
site_id | BC2 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE GOL A 534 |
Chain | Residue |
A | ALA205 |
A | GLN206 |
A | ALA209 |
A | PRO243 |
A | GLY244 |
A | LEU274 |
A | HOH363 |
A | HOH439 |
site_id | BC3 |
Number of Residues | 17 |
Details | BINDING SITE FOR RESIDUE FG6 B 302 |
Chain | Residue |
B | PRO38 |
B | THR39 |
B | MET40 |
B | HIS44 |
B | GLY46 |
B | HIS47 |
B | VAL139 |
B | LYS160 |
B | ASP161 |
B | GLN164 |
B | PRO185 |
B | VAL187 |
B | MET195 |
B | SER196 |
B | SER197 |
B | HOH518 |
B | HOH554 |
site_id | BC4 |
Number of Residues | 8 |
Details | BINDING SITE FOR RESIDUE EDO B 503 |
Chain | Residue |
B | THR117 |
B | LYS145 |
A | ASP174 |
B | TYR110 |
B | GLY113 |
B | LEU114 |
B | ARG115 |
B | THR116 |
site_id | BC5 |
Number of Residues | 7 |
Details | BINDING SITE FOR RESIDUE GOL B 506 |
Chain | Residue |
A | GLN148 |
A | ARG151 |
B | LEU147 |
B | GLN148 |
B | LEU177 |
B | ASP178 |
B | HOH542 |
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 |