Structure of PDB 2ypp Chain B Binding Site BS04

Receptor Information
>2ypp Chain B (length=459) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNWTVDIPIPSLPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLE
SVPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNV
RALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMIN
GFAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNRE
FVRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLD
YERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPV
GVKLGPNMTPELAVEYVERLDPHNKPGRLTLVSRMGNHKVRDLLPPIVEK
VQATGHQVIWQCDPMHGNTHESSTGFKTRHFDRIVDEVQGFFEVHRALGT
HPGGIHVEITGENVTECLGGAQDISETDLAGRYETACDPRLNTQQSLELA
FLVAEMLRD
Ligand information
Ligand IDTYR
InChIInChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKeyOUYCCCASQSFEME-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)O)N)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N)O
CACTVS 3.341N[CH](Cc1ccc(O)cc1)C(O)=O
CACTVS 3.341N[C@@H](Cc1ccc(O)cc1)C(O)=O
FormulaC9 H11 N O3
NameTYROSINE
ChEMBLCHEMBL925
DrugBankDB00135
ZINCZINC000000266964
PDB chain2ypp Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ypp Three Sites and You are Out: Ternary Synergistic Allostery Controls Aromatic Aminoacid Biosynthesis in Mycobacterium Tuberculosis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L15 P16 L18 R23 E53 R256
Binding residue
(residue number reindexed from 1)		L12 P13 L15 R20 E50 R253
Annotation score1
Binding affinityMOAD: Kd=39uM
PDBbind-CN: -logKd/Ki=4.41,Kd=39uM
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:2ypp, PDBe:2ypp, PDBj:2ypp
PDBsum2ypp
PubMed23274137
UniProtO53512|AROG_MYCTU Phospho-2-dehydro-3-deoxyheptonate aldolase AroG (Gene Name=aroG)

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