Structure of PDB 7tin Chain B Binding Site BS03

Receptor Information
>7tin Chain B (length=556) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNHKAALTKQVFTFASELYAYGVREVVISPGSRSTPLALAFEAHPNIKTW
IHPDERSAAFFAVGLIKGSERPVAILCTSGTAAANYTPAIAESQISRIPL
IVLTSDRPHELRSVGAPQAINQVNMFNNYVSYEFDMPIADDSKETINAIY
YQMQIASQYLYGPHKGPIHFNLPFRDPLTPDLNATELLTSEMKILPHYQK
SIDASALRHILNKKKGLIIVGDMQHQEVDQILTYSTIYDLPILADPLSHL
RKFDHPNVICTYDLLFRSGLDLNVDFVIRVGKPVISKKLNQWLKKTDAFQ
ILVQNNDKIDVFPIAPDISYEISANDFFRSLMEDTTINRVSWLEKWQCLE
KKGRKEIKCYLEQATDESAFVGELIKKTSEKDALFISNSMPIRDVDNLLL
NKNIDVYANRGANGIDGIVSTALGMAVHKRITLLIGDLSFYHDMNGLLMS
KLNNIQMNIVLLNNDGGGIFSYLPQKESATDYFERLFGTPTGLDFEYTAK
LYQFDFKRFNSVSEFKNATLLSETSTIYELITNREDNFKQHQILYQKLSE
MIHDTL
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain7tin Chain B Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7tin Allosteric inhibition of Staphylococcus aureus MenD by 1,4-dihydroxy naphthoic acid: a feedback inhibition mechanism of the menaquinone biosynthesis pathway.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		D438 N465 G467
Binding residue
(residue number reindexed from 1)		D437 N464 G466
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.9: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic-acid synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016740 transferase activity
GO:0030145 manganese ion binding
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0070204 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic-acid synthase activity
Biological Process
GO:0009234 menaquinone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7tin, PDBe:7tin, PDBj:7tin
PDBsum7tin
PubMed36633276
UniProtQ2FZL7|MEND_STAA8 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase (Gene Name=menD)

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