Structure of PDB 3nq1 Chain B Binding Site BS03

Receptor Information
>3nq1 Chain B (length=283) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPG
SDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDP
SQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNF
GATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQL
HNRVHRWVGGQMGVVPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPM
KNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVY
Ligand information
Ligand IDKOJ
InChIInChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
InChIKeyBEJNERDRQOWKJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCC1=CC(=O)C(=CO1)O
OpenEye OEToolkits 1.5.0C1=C(OC=C(C1=O)O)CO
ACDLabs 10.04O=C1C=C(OC=C1O)CO
FormulaC6 H6 O4
Name5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE
ChEMBLCHEMBL287556
DrugBankDB01759
ZINCZINC000013831818
PDB chain3nq1 Chain B Residue 1351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3nq1 First structures of an active bacterial tyrosinase reveal copper plasticity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P201 N205 R209
Binding residue
(residue number reindexed from 1)		P198 N202 R206
Annotation score1
Binding affinityBindingDB: IC50=52000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H60 H69
Catalytic site (residue number reindexed from 1) H57 H66
Enzyme Commision number 1.14.18.1: tyrosinase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3nq1, PDBe:3nq1, PDBj:3nq1
PDBsum3nq1
PubMed21040728
UniProtB2ZB02

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