Structure of PDB 2hmo Chain A Binding Site BS03

Receptor Information
>2hmo Chain A (length=446) Species: 306 (Pseudomonas sp.) [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 ID3NT
InChIInChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChIKeyQZYHIOPPLUPUJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cccc(c1)[N+]([O-])=O
ACDLabs 10.04O=[N+]([O-])c1cccc(c1)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1)[N+](=O)[O-]
FormulaC7 H7 N O2
Name3-NITROTOLUENE
ChEMBLCHEMBL114059
DrugBank
ZINCZINC000001700066
PDB chain2hmo Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hmo Structural basis for regioselectivity and stereoselectivity of product formation by naphthalene 1,2-dioxygenase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N201 N297 W358
Binding residue
(residue number reindexed from 1)		N201 N297 W358
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:2hmo, PDBe:2hmo, PDBj:2hmo
PDBsum2hmo
PubMed16980501
UniProtP0A111|NDOB_PSEU8 Naphthalene 1,2-dioxygenase system, large oxygenase component (Gene Name=doxB)

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