Structure of PDB 5w8q Chain B Binding Site BS01

Receptor Information

>5w8q Chain B (length=378) Species: 3750 (Malus domestica)

QHAKILAIGTANPPNVYHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSR
TKKRYLHLTEEMLKANPNIYTYGAPSLDVRQDICNIEVPKLGQEAALKAI
KEWGQPISRITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAGC
YAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQAL
FADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVANIREMGFN
YYLSGDVPKFVGGNVVDFMTKTFEKVDGKKKDWNSLFFSVHPGGPAIVDQ
VEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTG
EGLEWGVVIGIGPGLTVETAVLRSESIR

Ligand information

• Ligand ID: BU4
• InChI: InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
• InChIKey: PUPZLCDOIYMWBV-SCSAIBSYSA-N
• SMILES:
  CACTVS 3.352: C[C@@H](O)CCO
  OpenEye OEToolkits 1.7.0: C[C@H](CCO)O
  CACTVS 3.352: C[CH](O)CCO
  OpenEye OEToolkits 1.7.0: CC(CCO)O
• Formula: C4 H10 O2
• Name: (3R)-butane-1,3-diol
• ZINC: ZINC000002041097
• PDB chain: 5w8q Chain B Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5w8q Molecular architectures of benzoic acid-specific type III polyketide synthases.
• Resolution: 1.173 Å
• Binding residue (original residue number in PDB): Y31 L65 F192 Q207 F210
• Binding residue (residue number reindexed from 1): Y22 L56 F183 Q198 F201
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.1.177: 3,5-dihydroxybiphenyl synthase.

Gene Ontology

Molecular Function

• GO:0016746 acyltransferase activity
• GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
• GO:0033815 biphenyl synthase activity

Biological Process

• GO:0009058 biosynthetic process
• GO:0030639 polyketide biosynthetic process

External links

• PDB: RCSB:5w8q, PDBe:5w8q, PDBj:5w8q
• PDBsum: 5w8q
• PubMed: 29199980
• UniProt: K9MST3