Structure of PDB 4pg1 Chain A Binding Site BS03

Receptor Information
>4pg1 Chain A (length=222) Species: 74547 (Prochlorococcus marinus str. MIT 9313) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALPDFTSDRYKDAYSRINAIVIEGEQEAHDNYIAIGTLLPDHVEELKRLA
KMEMRHKKGFTACGKNLGVEADMDFAREFFAPLRDNFQTALGQGKTPTCL
LIQALLIEAFAISAYHTYIPVSDPFARKITEGVVKDEYTHLNYGEAWLKA
NLESCREELLEANRENLPLIRRMLDQVAGDAAVLQMDKEDLIEDFLIAYQ
ESLTEIGFNTREITRMAAAALV
Ligand information
Ligand IDY39
InChIInChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-11-10-12(11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/t11-,12-/m0/s1
InChIKeyGVGYASDUOPEXET-RYUDHWBXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCC[C@H]1C[C@@H]1C(O)=O
OpenEye OEToolkits 1.9.2CCCCCCCCC[C@H]1C[C@@H]1C(=O)O
OpenEye OEToolkits 1.9.2CCCCCCCCCC1CC1C(=O)O
CACTVS 3.385CCCCCCCCC[CH]1C[CH]1C(O)=O
ACDLabs 12.01O=C(O)C1CC1CCCCCCCCC
FormulaC13 H24 O2
Name(1S,2S)-2-nonylcyclopropanecarboxylic acid
ChEMBL
DrugBank
ZINCZINC000060025617
PDB chain4pg1 Chain A Residue 303 [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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PDB4pg1 Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G44 E45 E73 I127 E128 A131
Binding residue
(residue number reindexed from 1)		G24 E25 E53 I107 E108 A111
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.99.5: aldehyde oxygenase (deformylating).
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0046914 transition metal ion binding
GO:0071771 aldehyde oxygenase (deformylating) activity

View graph for
Molecular Function
External links
PDB RCSB:4pg1, PDBe:4pg1, PDBj:4pg1
PDBsum4pg1
PubMed25222710
UniProtQ7V6D4|ALDEC_PROMM Aldehyde decarbonylase (Gene Name=PMT_1231)

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