Structure of PDB 1sjw Chain A Binding Site BS01

Receptor Information

>1sjw Chain A (length=142) Species: 38314 (Streptomyces nogalater)

SRQTEIVRRMVSAFNTGRTDDVDEYIHPDYLNPATLEHGIHTGPKAFAQL
VGWVRATFSEEARLEEVRIEERGPWVKAYLVLYGRHVGRLVGMPPTDRRF
SGEQVHLMRIVDGKIRDHRDWPDFQGTLRQLGDPWPDDEGWR

Ligand information

• Ligand ID: NGV
• InChI: InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3
• InChIKey: QHNJNOBWURJIEK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1=C(c2cc3c(c(c2C(=O)C1)O)C(=O)c4c(cccc4O)C3=O)C(=O)OC
  ACDLabs 10.04: O=C1c4c(C(=O)c2c1cccc2O)c(O)c3c(C(=C(C)CC3=O)C(=O)OC)c4
  CACTVS 3.341: COC(=O)C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc12
• Formula: C21 H14 O7
• Name: METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TETRAHYDROTETRACENE-1-CARBOXYLATE;
  NOGALAVIKETONE
• DrugBank: DB04064
• ZINC: ZINC000012504118
• PDB chain: 1sjw Chain A Residue 333

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1sjw Structure of the polyketide cyclase SnoaL reveals a novel mechanism for enzymatic aldol condensation.
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): L51 W54 F59 L91 V92 Q105 D121 P123 F125
• Binding residue (residue number reindexed from 1): L50 W53 F58 L90 V91 Q104 D120 P122 F124
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 5.5.1.26: nogalonic acid methyl ester cyclase.

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity

Biological Process

• GO:0017000 antibiotic biosynthetic process
• GO:0030638 polyketide metabolic process

External links

• PDB: RCSB:1sjw, PDBe:1sjw, PDBj:1sjw
• PDBsum: 1sjw
• PubMed: 15071504
• UniProt: Q9RN59|SNOAL_STRNO Nogalonic acid methyl ester cyclase (Gene Name=snoaL)