Structure of PDB 3tl1 Chain B Binding Site BS01

Receptor Information
>3tl1 Chain B (length=158) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAGHTDNEITIAAPMELVWNMTNDIEKWPGLFSEYASVEVLGRDDDKVTF
RLTMHPDADGKVWSWVSERVADPVTRTVRAQRVETGPFQYMNIVWEYAET
AEGTVMRWTQDFAMKPDAPVDDAWMTDNINRNSRTQMALIRDRIEQAAGE
RRTASVLA
Ligand information
Ligand IDJRO
InChIInChI=1S/C14H10O5/c1-6-2-7-3-10-9(4-8(7)14(18)19-6)11(15)5-12(16)13(10)17/h2-5,15-17H,1H3
InChIKeyJSPFABGVYLULRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C3OC(=Cc2c3cc1c(O)cc(O)c(O)c1c2)C
OpenEye OEToolkits 1.7.2CC1=Cc2cc3c(cc2C(=O)O1)c(cc(c3O)O)O
CACTVS 3.370CC1=Cc2cc3c(O)c(O)cc(O)c3cc2C(=O)O1
FormulaC14 H10 O5
Name6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one
ChEMBL
DrugBank
ZINCZINC000095921063
PDB chain3tl1 Chain B Residue 160 [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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PDB3tl1 Insight into the Molecular Basis of Aromatic Polyketide Cyclization: Crystal Structure and in Vitro Characterization of WhiE-ORFVI.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		M54 W63 W65 R82 F88 Q110 W124 M125 N128 I129 N132
Binding residue
(residue number reindexed from 1)		M54 W63 W65 R82 F88 Q110 W124 M125 N128 I129 N132
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3tl1, PDBe:3tl1, PDBj:3tl1
PDBsum3tl1
PubMed22432862
UniProtP23154|CYPC_STRCO Putative polyketide cyclase (Gene Name=SCO5315)

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