Structure of PDB 2cz1 Chain B Binding Site BS01

Receptor Information
>2cz1 Chain B (length=211) Species: 1833 (Rhodococcus erythropolis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDGVHDLAGVQGFGKVPHTVNADIGPTFHAEWEHLPYSLMFAGVAELGAF
SVDEVRYVVERMEPRHYMMTPYYERYVIGVATLMVEKGILTQDELESLAG
GPFPLSRPSESEGRPAPVETTTFEVGQRVRVRDEYVPGHIRMPAYCRGRV
GTISHRTTEKWPFPDAIGHGRNDAGEEPTYHVKFAAEELFGSDTDGGSVV
VDLFEGYLEPA
Ligand information
Ligand IDBUA
InChIInChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyFERIUCNNQQJTOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(=O)O
CACTVS 3.385CCCC(O)=O
FormulaC4 H8 O2
Namebutanoic acid
ChEMBLCHEMBL14227
DrugBankDB03568
ZINCZINC000000895132
PDB chain2cz1 Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cz1 photo-activation state of Fe-type NHase with n-BA in anaerobic condition
Resolution1.39 Å
Binding residue
(original residue number in PDB)		M40 R56
Binding residue
(residue number reindexed from 1)		M40 R56
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R56 Y72 Y76
Catalytic site (residue number reindexed from 1) R56 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:2cz1, PDBe:2cz1, PDBj:2cz1
PDBsum2cz1
PubMed
UniProtP13449|NHAB_RHOER Nitrile hydratase subunit beta (Gene Name=nthB)

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