Structure of PDB 4hm5 Chain A Binding Site BS03

Receptor Information
>4hm5 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 ID16N
InChIInChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
InChIKeyPQNFLJBBNBOBRQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCC2
CACTVS 3.370C1Cc2ccccc2C1
ACDLabs 12.01c1cccc2c1CCC2
FormulaC9 H10
Name2,3-dihydro-1H-indene;
indan
ChEMBLCHEMBL370687
DrugBank
ZINCZINC000001680824
PDB chain4hm5 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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PDB4hm5 Naphthalene 1,2-Dioxygenase bound to indene
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N201 N297
Binding residue
(residue number reindexed from 1)		N201 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:4hm5, PDBe:4hm5, PDBj:4hm5
PDBsum4hm5
PubMed28989720
UniProtP0A111|NDOB_PSEU8 Naphthalene 1,2-dioxygenase system, large oxygenase component (Gene Name=doxB)

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