Structure of PDB 3pfp Chain A Binding Site BS02

Receptor Information
>3pfp Chain A (length=464) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMNWTVDIPIDQLPSLPPLPTDLRTRLDAALAKPAAQQPTWPADQALAM
RTVLESVPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPH
IRGNVRALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYR
GDMINGFAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVH
DWNREFVRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHE
ALVLDYERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQV
IANPVGVKLGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLP
PIVEKVQATGHQVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVH
RALGTHPGGIHVEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQ
SLELAFLVAEMLRD
Ligand information
Ligand ID035
InChIInChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m0/s1
InChIKeyOZYHUBGACYJJJF-LURJTMIESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CCC(C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O
OpenEye OEToolkits 1.7.0C(CC[C@@H](C(=O)O)OP(=O)(O)O)CCOP(=O)(O)O
CACTVS 3.370OC(=O)[C@H](CCCCCO[P](O)(O)=O)O[P](O)(O)=O
CACTVS 3.370OC(=O)[CH](CCCCCO[P](O)(O)=O)O[P](O)(O)=O
ACDLabs 12.01O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O
FormulaC7 H16 O10 P2
Name(2S)-2,7-bis(phosphonooxy)heptanoic acid
ChEMBL
DrugBank
ZINCZINC000064746551
PDB chain3pfp Chain A Residue 463 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3pfp Potent inhibitors of a shikimate pathway enzyme from Mycobacterium tuberculosis: combining mechanism- and modeling-based design
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R126 K133 P134 R135 S136 G282 E283 K306 R337 H369 K380 C440
Binding residue
(residue number reindexed from 1)		R128 K135 P136 R137 S138 G284 E285 K308 R339 H371 K382 C442
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.54: 3-deoxy-7-phosphoheptulonate synthase.
Gene Ontology
Molecular Function
GO:0003849 3-deoxy-7-phosphoheptulonate synthase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0051260 protein homooligomerization
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3pfp, PDBe:3pfp, PDBj:3pfp
PDBsum3pfp
PubMed21454647
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

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