1N2I
Crystal Structure of Pantothenate Synthetase from M. tuberculosis in complex with a reaction intermediate, pantoyl adenylate, different occupancies of pantoyl adenylate
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 | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 601 |
| Chain | Residue |
| B | ARG56 |
| B | PRO58 |
| B | ARG154 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 602 |
| Chain | Residue |
| A | ARG56 |
| A | PRO58 |
| A | ARG154 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 603 |
| Chain | Residue |
| A | ARG132 |
| A | ARG198 |
| A | ARG278 |
| site_id | AC4 |
| Number of Residues | 22 |
| Details | BINDING SITE FOR RESIDUE PAJ A 1001 |
| Chain | Residue |
| A | PRO38 |
| A | THR39 |
| A | MET40 |
| A | HIS44 |
| A | GLY46 |
| A | HIS47 |
| A | LEU50 |
| A | GLN72 |
| A | TYR82 |
| A | VAL142 |
| A | PHE157 |
| A | GLY158 |
| A | ASP161 |
| A | GLN164 |
| A | PRO185 |
| A | THR186 |
| A | VAL187 |
| A | MET195 |
| A | HOH1002 |
| A | HOH1066 |
| A | HOH1081 |
| A | HOH1091 |
| site_id | AC5 |
| Number of Residues | 23 |
| Details | BINDING SITE FOR RESIDUE PAJ B 1002 |
| Chain | Residue |
| B | PRO38 |
| B | THR39 |
| B | MET40 |
| B | HIS44 |
| B | GLY46 |
| B | HIS47 |
| B | LEU50 |
| B | GLN72 |
| B | VAL142 |
| B | PHE157 |
| B | GLY158 |
| B | LYS160 |
| B | ASP161 |
| B | GLN164 |
| B | PRO185 |
| B | THR186 |
| B | VAL187 |
| B | MET195 |
| B | HOH1025 |
| B | HOH1030 |
| B | HOH1060 |
| B | HOH1067 |
| B | HOH1143 |
| site_id | AC6 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE GOL A 501 |
| Chain | Residue |
| A | MET109 |
| A | TYR110 |
| A | PRO111 |
| A | ASP112 |
| A | GLY113 |
| A | ARG115 |
| A | THR116 |
| A | LYS145 |
| B | ASP174 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EOH B 701 |
| Chain | Residue |
| B | ALA5 |
| B | HIS7 |
| B | ASN12 |
| B | VAL13 |
| B | TYR14 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EOH B 702 |
| Chain | Residue |
| A | ALA173 |
| B | ASP112 |
| B | ARG115 |
| B | HOH1106 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EOH B 703 |
| Chain | Residue |
| B | PRO204 |
| B | ALA205 |
| B | ALA208 |
| B | HOH1029 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EOH B 704 |
| Chain | Residue |
| B | ARG132 |
| B | PRO133 |
| B | THR134 |
| B | HIS135 |
| site_id | BC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EOH B 705 |
| Chain | Residue |
| A | THR218 |
| B | HIS222 |
| B | THR225 |
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 |
