Structure of PDB 3nud Chain B Binding Site BS01

Receptor Information
>3nud Chain B (length=441) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMNWTVDIPIPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLES
VPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVR
ALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMING
FAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREF
VRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDY
ERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVG
VKLGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEKV
QATGHQVIWQCDPMHGNTHESFKTRHFDRIVDEVQGFFEVHRALGTHPGG
IHVEITGENVTAGRYETACDPRLNTQQSLELAFLVAEMLRD
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 chain3nud Chain B Residue 466 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nud Synergistic allostery, a sophisticated regulatory network for the control of aromatic amino acid biosynthesis in Mycobacterium tuberculosis
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A174 N175
Binding residue
(residue number reindexed from 1)		A170 N171
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3nud, PDBe:3nud, PDBj:3nud
PDBsum3nud
PubMed20667835
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

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