Structure of PDB 3x26 Chain B Binding Site BS01

Receptor Information
>3x26 Chain B (length=212) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDGVHDLAGVQGFGKVPHTVNADIGPTFHAEWEHLPYSLMFAGVAELGAF
SVDEVKYVVERMEPRHYMMTPYYERYVIGVATLMVEKGILTQDELESLAG
GPFPLSRPSESEGRPAPVETTTFEVGQRVRVRDEYVPGHIRMPAYCRGRV
GTISHRTTEKWPFPDAIGHGRNDAGEEPTYHVKFAAEELFGSDTDGGSVV
VDLFEGYLEPAA
Ligand information
Ligand IDTAN
InChIInChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
InChIKeyJAMNHZBIQDNHMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352
OpenEye OEToolkits 1.7.0		CC(C)(C)C#N
FormulaC5 H9 N
Name2,2-dimethylpropanenitrile;
Trimethylacetonitrile
ChEMBL
DrugBank
ZINCZINC000001587676
PDB chain3x26 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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PDB3x26 Time-Resolved Crystallography of the Reaction Intermediate of Nitrile Hydratase: Revealing a Role for the Cysteinesulfenic Acid Ligand as a Catalytic Nucleophile.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		Y37 M40
Binding residue
(residue number reindexed from 1)		Y37 M40
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K56 Y72 Y76
Catalytic site (residue number reindexed from 1) K56 Y72 Y76
Enzyme Commision number 4.2.1.84: nitrile hydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0018822 nitrile hydratase activity
GO:0046914 transition metal ion binding
GO:0080109 indole-3-acetonitrile nitrile hydratase activity

View graph for
Molecular Function
External links
PDB RCSB:3x26, PDBe:3x26, PDBj:3x26
PDBsum3x26
PubMed26333053
UniProtP13449|NHAB_RHOER Nitrile hydratase subunit beta (Gene Name=nthB)

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