Structure of PDB 2hfk Chain B Binding Site BS01

Receptor Information
>2hfk Chain B (length=277) Species: 54571 (Streptomyces venezuelae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGMFRALFRQAVEDDRYGEFLDVLAEASAFRPQFASPEACSERLDPVLLA
GGPTDEGRAVLVGCTGTAANGGPHEFLRLSTSFQEERDFLAVPLPGYGTG
TALLPADLDTALDAQARAILRAAGDAPVVLLGHAGGALLAHELAFRLERA
HGAPPAGIVLVDPYPPGHQEPIEVWSRQLGEGLFAGELEPMSDARLLAMG
RYARFLAGPRPGRSSAPVLLVRASEPLGDWQEERGDWRAHWDLPHTVADV
PGDHFTMMRDHAPAVAEAVLSWLDAIE
Ligand information
Ligand IDE4H
InChIInChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1
InChIKeyNZUJVBSYQXETNF-PQWITYJESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)O)C)C)C
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C
CACTVS 3.341CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)C=C[CH]1C
ACDLabs 10.04O=C1OC(C(C=CC(=O)C(CC(C)C(O)C1C)C)C)CC
CACTVS 3.341CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C
FormulaC17 H28 O4
Name(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
ChEMBL
DrugBankDB07703
ZINC
PDB chain2hfk Chain B Residue 802 [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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PDB2hfk Structural Basis for Macrolactonization by the Pikromycin Thioesterase
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y25 G149 S190 A217 L220
Binding residue
(residue number reindexed from 1)		Y17 G135 S176 A203 L206
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A148 G149 D176 H268
Catalytic site (residue number reindexed from 1) A134 G135 D162 H254
Enzyme Commision number 2.3.1.239: 10-deoxymethynolide syntase.
2.3.1.240: narbonolide synthase.
Gene Ontology
Biological Process
GO:0009058 biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:2hfk, PDBe:2hfk, PDBj:2hfk
PDBsum2hfk
PubMed16969372
UniProtQ9ZGI2|PIKA4_STRVZ Narbonolide/10-deoxymethynolide synthase PikA4, module 6 (Gene Name=pikAIV)

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