Structure of PDB 4hso Chain B Binding Site BS01

Receptor Information
>4hso Chain B (length=343) Species: 122586 (Neisseria meningitidis MC58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDIKIKEVKELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDKRLL
VIIGPCSIHDPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTVGWK
GLINDPHLDGTFDINFGLRQARSLLLSLNNMGMPASTEFLDMITPQYYAD
LISWGAIGARTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGAASH
SHHFLGVTKAGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQLRA
AGVTDKLMIDCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVESHL
VEGRQDKPEVYGKSITDACIGWGATEELLALLAGANKKRMARA
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 chain4hso Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hso Neisseria meningitidis expresses a single 3-deoxy-d-arabino-heptulosonate 7-phosphate synthase that is inhibited primarily by phenylalanine.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D8 D9
Binding residue
(residue number reindexed from 1)		D1 D2
Annotation score1
Binding affinityMOAD: Kd=22uM
PDBbind-CN: -logKd/Ki=4.66,Kd=22uM
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:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009058 biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hso, PDBe:4hso, PDBj:4hso
PDBsum4hso
PubMed23754471
UniProtQ9K169

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