5KGT
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | polymer | 457 | 48536.5 | 2 | UniProt (P0A4X7) Pfam (PF00202) In PDB | Mycobacterium bovis (strain ATCC BAA-935 / AF2122/97) | 7,8-diamino-pelargonic acid aminotransferase,DAPA aminotransferase,8-diaminononanoate synthase,DANS,Diaminopelargonic acid synthase |
2 | A, B | PYRIDOXAL-5'-PHOSPHATE | non-polymer | 247.1 | 2 | Chemie (PLP) | |||
3 | B | 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone | non-polymer | 341.8 | 1 | Chemie (6SQ) | |||
4 | water | water | 18.0 | 271 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 437 (UniProt: P0A4X7)
PDB | External Database | Details |
---|---|---|
Met -19 | - | initiating methionine |
Gly -18 | - | expression tag |
Ser -17 | - | expression tag |
Ser -16 | - | expression tag |
His -15 | - | expression tag |
His -14 | - | expression tag |
His -13 | - | expression tag |
His -12 | - | expression tag |
His -11 | - | expression tag |
His -10 | - | expression tag |
Ser -9 | - | expression tag |
Ser -8 | - | expression tag |
Gly -7 | - | expression tag |
Leu -6 | - | expression tag |
Val -5 | - | expression tag |
Pro -4 | - | expression tag |
Arg -3 | - | expression tag |
Gly -2 | - | expression tag |
Ser -1 | - | expression tag |
His 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 97073.0 | |
Non-Polymers* | Number of molecules | 3 |
Total formula weight | 836.1 | |
All* | Total formula weight | 97909.2 |