Structure of PDB 2zyq Chain B Binding Site BS01

Receptor Information
>2zyq Chain B (length=296) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIRSLGYLRIEATDMAAWREYGLKVLGMVEGKGAPEGALYLRMDDFPARL
VVVPGEHDRLLEAGWECANAEGLQEIRNRLDLEGTPYKEATAAELADRRV
DEMIRFADPSGNCLEVFHGTALEHRRVVSPYGHRFVTGEQGMGHVVLSTR
DDAEALHFYRDVLGFRLRDSMRLPPQMVGRPADGPPAWLRFFGCNPRHHS
LAFLPMPTSSGIVHLMVEVEQADDVGLCLDRALRRKVPMSATLGRHVNDL
MLSFYMKTPGGFDIEFGCEGRQVDDRDWIARESTAVSLWGHDFTVG
Ligand information
Ligand IDFE2
InChIInChI=1S/Fe/q+2
InChIKeyCWYNVVGOOAEACU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Fe+2]
CACTVS 3.341[Fe++]
FormulaFe
NameFE (II) ION
ChEMBL
DrugBankDB14510
ZINC
PDB chain2zyq Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zyq Studies of a ring-cleaving dioxygenase illuminate the role of cholesterol metabolism in the pathogenesis of Mycobacterium tuberculosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H145 H215 E266
Binding residue
(residue number reindexed from 1)		H144 H214 E265
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.25: 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 4,5- dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008198 ferrous iron binding
GO:0046872 metal ion binding
GO:0047071 3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione 4,5-dioxygenase activity
GO:0051213 dioxygenase activity
Biological Process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process
GO:0070723 response to cholesterol

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2zyq, PDBe:2zyq, PDBj:2zyq
PDBsum2zyq
PubMed19300498
UniProtP9WNW7|HSAC_MYCTU Iron-dependent extradiol dioxygenase (Gene Name=hsaC)

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