Structure of PDB 4j5i Chain A Binding Site BS01

Receptor Information

>4j5i Chain A (length=248) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QVTVTKLGAHIGARIDGVRVGGDLSPATVSAINAALLEHKVIFFSGQDHL
DDAGQLEFAELLGTPTVANSWHTDVTFVDRIPKASLLRAVTLPSYGGTTA
WASTEAAYQQLPAPLRTLADNLWAVHTNRDYYEVEHPVVRVHPETGERVL
LLGHFVKSFVGLKDTESAALFRLFQDRITRLENTVRWSWKPGDLAIWDNR
ATQHYAVADYDDQYRRLNRVTLAGDIPVDVYGERSRVIAGDASSYSPV

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

4j5i 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	4j5i Increasing the structural coverage of tuberculosis drug targets.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	H95 D97 H248
Binding residue (residue number reindexed from 1)	H72 D74 H204
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	H95 D97 H248 R263
Catalytic site (residue number reindexed from 1)	H72 D74 H204 R219
Enzyme Commision number	1.14.11.17: taurine dioxygenase.

Gene Ontology

	Molecular Function
GO:0000908	taurine dioxygenase activity
GO:0016491	oxidoreductase activity
GO:0016706	2-oxoglutarate-dependent dioxygenase activity
GO:0046872	metal ion binding
GO:0051213	dioxygenase activity

	Cellular Component
GO:0005737	cytoplasm

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Molecular Function

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Cellular Component

External links

PDB	RCSB:4j5i, PDBe:4j5i, PDBj:4j5i
PDBsum	4j5i
PubMed	25613812
UniProt	A0QZ23

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