Structure of PDB 2rds Chain A Binding Site BS02

Receptor Information
>2rds Chain A (length=261) Species: 33903 (Streptomyces avermitilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGDYTDCTPLLGDRAALDSFYEEHGYLFLRNVLDRDLVKTVAEQMREGLV
ALGAADPHATLEELTIDSFESVDEVAMHDYVKYDAFWNNPSTIKVFEQVF
GEPVFVFLSTTIRYYPSQAGSEEPSFHYLTPFHQDGFYIGPNQDFRTFWI
PLIRTTRESGGVALADGSHRRGKRDHVLNESFRRFGHPVRGIPPTEVSED
EHLLHSPMEPGDILLFHAHMCHKSIPNLSKDPRLMRMSMDTRVQPAKSHR
GFNAMTPWTES
Ligand information
Ligand ID1PL
InChIInChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1
InChIKeyDCFDRCCHOOORSB-JOXOIDLHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1=CC3C2(C1CCC2C)CC(C)(C)C3
OpenEye OEToolkits 1.5.0CC1CCC2C13CC(CC3C=C2C(=O)O)(C)C
OpenEye OEToolkits 1.5.0C[C@H]1CC[C@H]2[C@@]13CC(C[C@@H]3C=C2C(=O)O)(C)C
CACTVS 3.341C[C@H]1CC[C@@H]2C(=C[C@H]3CC(C)(C)C[C@@]123)C(O)=O
CACTVS 3.341C[CH]1CC[CH]2C(=C[CH]3CC(C)(C)C[C]123)C(O)=O
FormulaC15 H22 O2
Name(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
ChEMBL
DrugBankDB06903
ZINCZINC000035465268
PDB chain2rds Chain A Residue 269 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rds Crystal Structure of the Non-heme Iron Dioxygenase PtlH in Pentalenolactone Biosynthesis.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R117 T134 H137 Y142 R188
Binding residue
(residue number reindexed from 1)		R113 T130 H133 Y138 R184
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.11.35: 1-deoxypentalenic acid 11beta-hydroxylase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0031418 L-ascorbic acid binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:1901336 lactone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2rds, PDBe:2rds, PDBj:2rds
PDBsum2rds
PubMed17942405
UniProtQ82IZ1|PTLH_STRAW 1-deoxypentalenic acid 11-beta-hydroxylase (Gene Name=ptlH)

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