Structure of PDB 6za5 Chain B Binding Site BS01

Receptor Information
>6za5 Chain B (length=440) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVSTASSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAG
VQAMVELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGW
VAFEFGVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHRE
AIDRLLATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILS
RCVEVPFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRA
DGVVITEPLAGTRALGRGPAIDRLARDDLESNSKEIVEHAISVRSSLEEI
TDIAEPGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSDRMAALEALFPA
VTASGIPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGLDAALTLRAAYQ
VGGRTWLRAGAGIIEESEPEREFEETCEKLSTLTPYLVAR
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 chain6za5 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6za5 Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
Resolution2.109 Å
Binding residue
(original residue number in PDB)		E297 E434
Binding residue
(residue number reindexed from 1)		E288 E425
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K205 E252 A269 E297 H334 T361 Y385 R405 G421 E434 K438
Catalytic site (residue number reindexed from 1) K196 E243 A260 E288 H325 T352 Y376 R396 G412 E425 K429
Enzyme Commision number 4.2.99.21: isochorismate lyase.
5.4.4.2: isochorismate synthase.
5.4.99.5: chorismate mutase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004106 chorismate mutase activity
GO:0008909 isochorismate synthase activity
GO:0016829 lyase activity
GO:0016833 oxo-acid-lyase activity
GO:0016853 isomerase activity
GO:0043904 isochorismate pyruvate lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0009058 biosynthetic process
GO:0009697 salicylic acid biosynthetic process
GO:0010106 cellular response to iron ion starvation
GO:0019540 catechol-containing siderophore biosynthetic process
GO:0052572 response to host immune response
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6za5, PDBe:6za5, PDBj:6za5
PDBsum6za5
PubMed32530281
UniProtP9WFX1|MBTI_MYCTU Salicylate synthase (Gene Name=mbtI)

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