Structure of PDB 8a21 Chain A Binding Site BS01

Receptor Information
>8a21 Chain A (length=396) Species: 243243 (Mycobacterium avium 104) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKVSVLITVTGVDQPGVTATLFEVLSRHGVELLNVEQVVIRHRLTLGVLV
CCPADVADGPALRHDVEAAIRKVGLDVSIERSDDVPIIREPSTHTIFVLG
RPITAAAFGAVAREVAALGVNIDLIRGVSDYPVIGLELRVSVPPGADEAL
RTALNRVSSEEHVDVAVEDYTLERRAKRLIVFDVDSTLVQGEVIEMLAAK
AGAEGQVAAITDAAMRGELDFAQSLQQRVATLAGLPATVIDEVAGQLELM
PGARTTLRTLRRLGYACGVVSGGFRRIIEPLAEELMLDYVAANELEIVDG
TLTGRVVGPIIDRAGKATALREFAQRAGVPMAQTVAVGDGANDIDMLAAA
GLGIAFNAKPALREVADASLSHPYLDTVLFLLGVTRGEIEAADAID
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain8a21 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a21 Targeting the phosphoserine phosphatase MtSerB2 for tuberculosis drug discovery, an hybrid knowledge based /fragment based approach.
Resolution2.18 Å
Binding residue
(original residue number in PDB)		D187 D189 D343
Binding residue
(residue number reindexed from 1)		D183 D185 D339
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a21, PDBe:8a21, PDBj:8a21
PDBsum8a21
PubMed36403421
UniProtA0QJI1|SERB_MYCA1 Phosphoserine phosphatase (Gene Name=serB)

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