Structure of PDB 5oae Chain A Binding Site BS03

Receptor Information

>5oae Chain A (length=287) 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
KNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIEL

Ligand information

Ligand ID

SVF

InChI

InChI=1S/C14H18FNO/c1-11(17)16-8-6-13(7-9-16)10-12-2-4-14(15)5-3-12/h2-5,13H,6-10H2,1H3

InChIKey

OOMYIKQRRZLESA-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(=O)N1CCC(CC1)Cc2ccc(F)cc2
OpenEye OEToolkits 2.0.6	CC(=O)N1CCC(CC1)Cc2ccc(cc2)F

Formula

C14 H18 F N O

Name

1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone

PDB chain

5oae Chain A Residue 303 [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	5oae Targeting Tyrosinase: Development and Structural Insights of Novel Inhibitors Bearing Arylpiperidine and Arylpiperazine Fragments.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	H42 H60 P201 H204 N205 H208 R209 V218
Binding residue (residue number reindexed from 1)	H39 H57 P198 H201 N202 H205 R206 V215
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.60,IC50=25.11uM

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0046872	metal ion binding

View graph for
Molecular Function

External links

PDB	RCSB:5oae, PDBe:5oae, PDBj:5oae
PDBsum	5oae
PubMed	29634898
UniProt	B2ZB02

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