Structure of PDB 4hm1 Chain A Binding Site BS03

Receptor Information
>4hm1 Chain A (length=446) Species: 69011 (Pseudomonas sp. C18) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYNNKILVSESGLSQKHLIHGDEELFQHELKTIFARNWLFLTHDSLIPA
PGDYVTAKMGIDEVIVSRQNDGSIRAFLNVCRHRGKTLVSVEAGNAKGFV
CSYHGWGFGSNGELQSVPFEKDLYGESLNKKCLGLKEVARVESFHGFIYG
CFDQEAPPLMDYLGDAAWYLEPMFKHSGGLELVGPPGKVVIKANWKAPAE
NFVGDAYHVGWTHASSLRSGESIFSSLAGNAALPPEGAGLQMTSKYGSGM
GVLWDGYSGVHSADLVPELMAFGGAKQERLNKEIGDVRARIYRSHLNCTV
FPNNSMLTCSGVFKVWNPIDANTTEVWTYAIVEKDMPEDLKRRLADSVQR
TFGPAGFWESDDNDNMETASQNGKKYQSRDSDLLSNLGFGEDVYGDAVYP
GVVGKSAIGETSYRGFYRAYQAHVSSSNWAEFEHASSTWHTELTKT
Ligand information
Ligand ID1ON
InChIInChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChIKeyQNXSIUBBGPHDDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1CCc2ccccc12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCC2=O
ACDLabs 12.01O=C2c1ccccc1CC2
FormulaC9 H8 O
Name2,3-dihydro-1H-inden-1-one;
1-indanone
ChEMBL
DrugBank
ZINCZINC000000897152
PDB chain4hm1 Chain A Residue 1006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hm1 Naphthalene 1,2-Dioxygenase bound to 1-indanone
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N201 V209 N297
Binding residue
(residue number reindexed from 1)		N201 V209 N297
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H104 D205 H208 H213 D362
Catalytic site (residue number reindexed from 1) H104 D205 H208 H213 D362
Enzyme Commision number 1.14.12.12: naphthalene 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0018625 naphthalene 1,2-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0009056 catabolic process
GO:0044237 cellular metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4hm1, PDBe:4hm1, PDBj:4hm1
PDBsum4hm1
PubMed
UniProtP0A111|NDOB_PSEU8 Naphthalene 1,2-dioxygenase system, large oxygenase component (Gene Name=doxB)

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