Structure of PDB 3r1j Chain A Binding Site BS01

Receptor Information

>3r1j Chain A (length=246) Species: 243243 (Mycobacterium avium 104) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ITVTKLGSRIGARVDGVRLGGDLDDATVEQIRRALLTHKVIFFRHQHHLD
DSRQLEFARLLGTPIGATRWHTDVTFAANYPAASILRAVTLPSYGGSTLW
ASTVAAYQQLPEPLRHLTENLWALHTNRPDFRTEHPVVRVHPETGERALL
AGDFVRGFVGLDGHESSVLLELLQRRITMPENTVRWSWAPGDVAMWDNRA
TQHRAIDDYDDQPRLMHRITLMGDVPVNVHGERSRVISGAPLEVLA

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

3r1j Chain A Residue 299 [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	3r1j Increasing the structural coverage of tuberculosis drug targets.
Resolution	2.05 Å
Binding residue (original residue number in PDB)	H99 D101 H253
Binding residue (residue number reindexed from 1)	H71 D73 H203
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	H99 D101 H253 R268
Catalytic site (residue number reindexed from 1)	H71 D73 H203 R218
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:3r1j, PDBe:3r1j, PDBj:3r1j
PDBsum	3r1j
PubMed	25613812
UniProt	A0A0H2ZSG9

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