Structure of PDB 6icl Chain A Binding Site BS02

Receptor Information

>6icl Chain A (length=338) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KPLLEDKTYLRHFWHPVCTLNEFERANASGHGPMGVTLLGEKLVLARLNS
KIIAAADRCAHRSAQLSIGRVCSNAGKDYLECPYHGWRYDEAGACQLIPA
CPDKSISPRAKISSFDCEVKYDIVWVRLDNSFDCTQIPYLSDFDNPDMQV
IVADSYIWETVAERRWENFTDFSHFAFVHPGTLYDPFFASHPTVYVNRVD
GELQFKLAPPPMGDFTYRCTMPYSVNLEIKLWKDDSRFVLWTTASPVDNK
SCRNFMIIVREKDNQPDHMHLAFQKRVLDEDQPVIESQWPLEIQTSEVSV
ATDKISVQFRKWHKELSLSAVEGREAFRDSVLTNVIEE

Ligand information

Ligand ID

InChI

InChI=1S/Fe/q+3

InChIKey

VTLYFUHAOXGGBS-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 CACTVS 3.341 OpenEye OEToolkits 1.5.0	[Fe+3]

Formula

Name

FE (III) ION

PDB chain

6icl Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6icl Structural and Mechanistic Insights into Caffeine Degradation by the Bacterial N-Demethylase Complex.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	H179 H184 D296
Binding residue (residue number reindexed from 1)	H174 H179 D281
Annotation score	1

Enzymatic activity

Enzyme Commision number

1.14.13.179: methylxanthine N(3)-demethylase.

Gene Ontology

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0032451	demethylase activity
GO:0046872	metal ion binding
GO:0051537	2 iron, 2 sulfur cluster binding

	Biological Process
GO:0009820	alkaloid metabolic process
GO:0009822	alkaloid catabolic process

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Molecular Function

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Biological Process

External links

PDB	RCSB:6icl, PDBe:6icl, PDBj:6icl
PDBsum	6icl
PubMed	31412262
UniProt	H9N290\|NDMB_PSEPU Methylxanthine N3-demethylase NdmB (Gene Name=ndmB)

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