Structure of PDB 8a1z Chain A Binding Site BS01

Receptor Information

>8a1z Chain A (length=396) Species: 243243 (Mycobacterium avium 104)

PKVSVLITVTGVDQPGVTATLFEVLSRHGVELLNVEQVVIRHRLTLGVLV
CCPADVADGPALRHDVEAAIRKVGLDVSIERSDDVPIIREPSTHTIFVLG
RPITAAAFGAVAREVAALGVNIDLIRGVSDYPVIGLELRVSVPPGADEAL
RTALNRVSSEEHVDVAVEDYTLERRAKRLIVFDVDSTLVQGEVIEMLAAK
AGAEGQVAAITDAAMRGELDFAQSLQQRVATLAGLPATVIDEVAGQLELM
PGARTTLRTLRRLGYACGVVSGGFRRIIEPLAEELMLDYVAANELEIVDG
TLTGRVVGPIIDRAGKATALREFAQRAGVPMAQTVAVGDGANDIDMLAAA
GLGIAFNAKPALREVADASLSHPYLDTVLFLLGVTRGEIEAADAID

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 8a1z Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8a1z Targeting the phosphoserine phosphatase MtSerB2 for tuberculosis drug discovery, an hybrid knowledge based /fragment based approach.
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): D187 D189 D343
• Binding residue (residue number reindexed from 1): D183 D185 D339
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.3.3: phosphoserine phosphatase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0016787 hydrolase activity
• GO:0036424 L-phosphoserine phosphatase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006564 L-serine biosynthetic process
• GO:0016311 dephosphorylation

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:8a1z, PDBe:8a1z, PDBj:8a1z
• PDBsum: 8a1z
• PubMed: 36403421
• UniProt: A0QJI1|SERB_MYCA1 Phosphoserine phosphatase (Gene Name=serB)