Structure of PDB 6ei4 Chain A Binding Site BS01

Receptor Information

>6ei4 Chain A (length=288) 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
KNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIELR

Ligand information

Ligand ID

B5N

InChI

InChI=1S/C19H21FN2O/c1-15-4-2-3-5-18(15)19(23)22-12-10-21(11-13-22)14-16-6-8-17(20)9-7-16/h2-9H,10-14H2,1H3

InChIKey

UONQPTDUVPPQHY-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(F)cc3
OpenEye OEToolkits 2.0.6	Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(cc3)F

Formula

C19 H21 F N2 O

Name

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone

PDB chain

6ei4 Chain A Residue 301 [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	6ei4 Targeting Tyrosinase: Development and Structural Insights of Novel Inhibitors Bearing Arylpiperidine and Arylpiperazine Fragments.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	H42 H60 F197 P201 H204 N205 H208 R209 G216 V218
Binding residue (residue number reindexed from 1)	H39 H57 F194 P198 H201 N202 H205 R206 G213 V215
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.28,IC50=5.25uM

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:6ei4, PDBe:6ei4, PDBj:6ei4
PDBsum	6ei4
PubMed	29634898
UniProt	B2ZB02

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