Structure of PDB 8a21 Chain A Binding Site BS03

Receptor Information

>8a21 Chain A (length=396) Species: 243243 (Mycobacterium avium 104)

PKVSVLITVTGVDQPGVTATLFEVLSRHGVELLNVEQVVIRHRLTLGVLV
CCPADVADGPALRHDVEAAIRKVGLDVSIERSDDVPIIREPSTHTIFVLG
RPITAAAFGAVAREVAALGVNIDLIRGVSDYPVIGLELRVSVPPGADEAL
RTALNRVSSEEHVDVAVEDYTLERRAKRLIVFDVDSTLVQGEVIEMLAAK
AGAEGQVAAITDAAMRGELDFAQSLQQRVATLAGLPATVIDEVAGQLELM
PGARTTLRTLRRLGYACGVVSGGFRRIIEPLAEELMLDYVAANELEIVDG
TLTGRVVGPIIDRAGKATALREFAQRAGVPMAQTVAVGDGANDIDMLAAA
GLGIAFNAKPALREVADASLSHPYLDTVLFLLGVTRGEIEAADAID

Ligand information

• Ligand ID: PIM
• InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
• InChIKey: XHLKOHSAWQPOFO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)c2cnc[nH]2
  ACDLabs 10.04: n2cc(c1ccccc1)nc2
  CACTVS 3.341: [nH]1cncc1c2ccccc2
• Formula: C9 H8 N2
• Name: 4-PHENYL-1H-IMIDAZOLE
• ChEMBL: CHEMBL14145
• DrugBank: DB03254
• ZINC: ZINC000004692811
• PDB chain: 8a21 Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8a21 Targeting the phosphoserine phosphatase MtSerB2 for tuberculosis drug discovery, an hybrid knowledge based /fragment based approach.
• Resolution: 2.18 Å
• Binding residue (original residue number in PDB): D17 T22 Q41
• Binding residue (residue number reindexed from 1): D13 T18 Q37
• 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:8a21, PDBe:8a21, PDBj:8a21
• PDBsum: 8a21
• PubMed: 36403421
• UniProt: A0QJI1|SERB_MYCA1 Phosphoserine phosphatase (Gene Name=serB)