Structure of PDB 7a9g Chain BBB Binding Site BS03

Receptor Information
>7a9g Chain BBB (length=537) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMLQQIRGPADLQHLSQAQLRELAAEIREFLIHKVGHLGPNLGVVELTLA
LHRVFDSPHDPIIFDTGHQAYVHKMLTGRSQDFATLRKKGGLSGYPSRAE
SEHDWVESSHASAALSYADGLAKAFELTGHRNRHVVAVVGDGALTGGMCW
EALNNIAASRRPVIIVVNDNGRGGPQLLFTDLGLKYVGPVDGHDERAVEV
ALRSARRFGAPVIVHVVTRKGMGYPPAEPGWTATFSDALIGYAQKRRDIV
AITAAMPGPTGLTAFGQRFPDRLFDVGIAEQHAMTSAAGLAMGGLHPVVA
IYSTFLNRAFDQIMMDVALHKLPVTMVLDRAGITGSDGASHNGMWDLSML
GIVPGIRVAAPRDATRLREELGEALDVDDGPTALRFPKGDVGEDISALER
RGGVDVLAAPADGLNHDVLLVAIGAFAPMALAVAKRLHNQGIGVTVIDPR
WVLPVSDGVRELAVQHKLLVTLEDNGVNGGAGSAVSAALRRAEIDVPCRD
VGLPQEFYEHASRSEVLADLGLTDQDVARRITGWVAA
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain7a9g Chain BBB Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7a9g First crystal structures of 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis indicate a distinct mechanism of intermediate stabilization.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y377 R405 H416 K463
Binding residue
(residue number reindexed from 1)		Y302 R330 H341 K388
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.7: 1-deoxy-D-xylulose-5-phosphate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008661 1-deoxy-D-xylulose-5-phosphate synthase activity
Biological Process
GO:0016114 terpenoid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7a9g, PDBe:7a9g, PDBj:7a9g
PDBsum7a9g
PubMed35508530
UniProtP9WNS3|DXS_MYCTU 1-deoxy-D-xylulose-5-phosphate synthase (Gene Name=dxs)

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