Structure of PDB 3rzi Chain A Binding Site BS02

Receptor Information
>3rzi Chain A (length=453) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NWTVDIPIDQPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLESV
PPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVRA
LLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMINGF
APDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREFV
RTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDYE
RAMLRLSDGPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVGVKLGP
NMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEKVQATGH
QVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRALGTHPGGIH
VEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSLELAFLVAEM
LRD
Ligand information
Ligand IDPHE
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKeyCOLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](Cc1ccccc1)C(O)=O
CACTVS 3.341N[C@@H](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)Cc1ccccc1
FormulaC9 H11 N O2
NamePHENYLALANINE
ChEMBLCHEMBL301523
DrugBankDB00120
ZINCZINC000000105196
PDB chain3rzi Chain A Residue 464 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rzi Dynamic cross-talk among remote binding sites: the molecular basis for unusual synergistic allostery.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F91 M92 R171 A174 N175
Binding residue
(residue number reindexed from 1)		F86 M87 R166 A169 N170
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:3rzi, PDBe:3rzi, PDBj:3rzi
PDBsum3rzi
PubMed22154807
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

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