Structure of PDB 8qn5 Chain A Binding Site BS01

Receptor Information
>8qn5 Chain A (length=421) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMVE
LDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEFG
VHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRLL
ATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEVP
FAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVIT
EPLAGTRARDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTV
RSVQHLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDE
CPRGLYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPE
REFEETCEKLSTLTPYLVARQ
Ligand information
Ligand ID0GA
InChIInChI=1S/C11H10O6/c1-2-7(11(15)16)17-8-5-3-4-6(9(8)12)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b7-2-
InChIKeyMPHSNGOSXHODDD-UQCOIBPSSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC=C(Oc1cccc(C(O)=O)c1O)C(O)=O
OpenEye OEToolkits 1.7.6CC=C(C(=O)O)Oc1cccc(c1O)C(=O)O
OpenEye OEToolkits 1.7.6C/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O
CACTVS 3.370C/C=C(Oc1cccc(C(O)=O)c1O)/C(O)=O
ACDLabs 12.01O=C(O)c1cccc(O/C(C(=O)O)=C\C)c1O
FormulaC11 H10 O6
Name3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid
ChEMBLCHEMBL4171648
DrugBank
ZINCZINC000095920611
PDB chain8qn5 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qn5 Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery
Resolution1.544 Å
Binding residue
(original residue number in PDB)		P251 T361 Y385 L404 A418 G419 K438
Binding residue
(residue number reindexed from 1)		P236 T332 Y356 L375 A389 G390 K409
Annotation score1
Enzymatic activity
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:8qn5, PDBe:8qn5, PDBj:8qn5
PDBsum8qn5
PubMed38004425
UniProtP9WFX1|MBTI_MYCTU Salicylate synthase (Gene Name=mbtI)

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