Structure of PDB 6za4 Chain D Binding Site BS01

Receptor Information
>6za4 Chain D (length=428) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSIPMPVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMVELD
SDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEFGVH
RYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRLLAT
GVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEVPFA
IDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVITEP
LAGTRAPAIDRLARDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVI
DFMTVRERGSVQHLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGV
EAIFRLDECPRGLYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAG
IIEESEPEREFEETCEKLSTLTPYLVAR
Ligand information
Ligand IDM83
InChIInChI=1S/C12H7NO3/c13-7-8-2-1-3-9(6-8)10-4-5-11(16-10)12(14)15/h1-6H,(H,14,15)
InChIKeyZBBYBWMLIOUQRN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N
CACTVS 3.385OC(=O)c1oc(cc1)c2cccc(c2)C#N
FormulaC12 H7 N O3
Name5-(3-cyanophenyl)furan-2-carboxylic acid
ChEMBLCHEMBL4648479
DrugBank
ZINCZINC000006863124
PDB chain6za4 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6za4 Shedding X-ray Light on the Role of Magnesium in the Activity ofMycobacterium tuberculosisSalicylate Synthase (MbtI) for Drug Design.
Resolution2.092 Å
Binding residue
(original residue number in PDB)		K205 I207 T361 Y385 L404 R405 A418 G419 K438
Binding residue
(residue number reindexed from 1)		K188 I190 T340 Y364 L383 R384 A397 G398 K417
Annotation score1
Binding affinityMOAD: ic50=6.3uM
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) K188 E235 A252 E276 H313 T340 Y364 R384 G400 E413 K417
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:6za4, PDBe:6za4, PDBj:6za4
PDBsum6za4
PubMed32530281
UniProtP9WFX1|MBTI_MYCTU Salicylate synthase (Gene Name=mbtI)

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