Structure of PDB 3w8z Chain B Binding Site BS02

Receptor Information
>3w8z Chain B (length=461) Species: 115828 (Streptomyces maritimus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFPQLDPATLAAFSAAFRGELIWPSDADYDEARRIWNGTIDRRPALIARC
TSTPDVVAAVSFARKSGLLVAVRGGGHSMAGHSVCDGGIVIDLSLMNSIK
VSRRLRRARAQGGCLLGAFDTATQAHMLATPAGVVSHTGLGGLVLGGGFG
WLSRKYGLSIDNLTSVEIVTADGGVLTASDTENPDLFWAVRGGGGNFGVV
TAFEFDLHRVGPVRFASTYYSLDEGPQVIRAWRDHMATAPDELTWALYLR
LAPPLPELPADMHGKPVICAMSCWIGDPHEGERQLESILHAGKPHGLTKA
TLPYRALQAYSFPGAVVPDRIYTKSGYLNELSDEATDTVLEHAADIASPF
TQLELLYLGGAVARVPDDATAYPNRQSPFVTNLAAAWMDPTEDARHTAWA
REGYRALAGHLSGGYVNFMNPGEADRTREAYGAAKFERLQGVKAKYDPTN
LFRLNQNIPPS
Ligand information
Ligand IDHTK
InChIInChI=1S/C14H16O4/c1-10(15)7-12(16)8-13(17)9-14(18)11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3/t10-/m0/s1
InChIKeyXVSDLQKOWGRQBE-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](CC(=O)CC(=O)CC(=O)c1ccccc1)O
OpenEye OEToolkits 1.7.6CC(CC(=O)CC(=O)CC(=O)c1ccccc1)O
CACTVS 3.370C[C@H](O)CC(=O)CC(=O)CC(=O)c1ccccc1
CACTVS 3.370C[CH](O)CC(=O)CC(=O)CC(=O)c1ccccc1
ACDLabs 12.01O=C(c1ccccc1)CC(=O)CC(=O)CC(O)C
FormulaC14 H16 O4
Name(7S)-7-hydroxy-1-phenyloctane-1,3,5-trione
ChEMBL
DrugBank
ZINCZINC000103545339
PDB chain3w8z Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3w8z Flavin-mediated dual oxidation controls an enzymatic Favorskii-type rearrangement.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V135 F150 G151 W152 Y249 E355 L357
Binding residue
(residue number reindexed from 1)		V134 F149 G150 W151 Y248 E354 L356
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H78 S137 T245
Catalytic site (residue number reindexed from 1) H77 S136 T244
Enzyme Commision number 1.13.12.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:3w8z, PDBe:3w8z, PDBj:3w8z
PDBsum3w8z
PubMed24162851
UniProtQ9KHK2

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