Structure of PDB 6qxd Chain A Binding Site BS03

Receptor Information
>6qxd 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 IDJKB
InChIInChI=1S/C18H17FN4O5/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(24)16-6-5-15(22(25)26)11-17(16)23(27)28/h1-6,11H,7-10,12H2
InChIKeyZPXJBWPENHAIHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(F)cc3)c(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])F
FormulaC18 H17 F N4 O5
Name(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
ChEMBLCHEMBL4460618
DrugBank
ZINC
PDB chain6qxd Chain A Residue 303 [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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PDB6qxd Exploiting the 1-(4-fluorobenzyl)piperazine fragment for the development of novel tyrosinase inhibitors as anti-melanogenic agents: Design, synthesis, structural insights and biological profile.
Resolution2.317 Å
Binding residue
(original residue number in PDB)		H42 H60 H69 F197 H204 N205 H208 R209 G216 V218 A221 F227 H231
Binding residue
(residue number reindexed from 1)		H39 H57 H66 F194 H201 N202 H205 R206 G213 V215 A218 F224 H228
Annotation score1
Binding affinityMOAD: ic50=0.96uM
PDBbind-CN: -logKd/Ki=6.02,IC50=0.96uM
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:6qxd, PDBe:6qxd, PDBj:6qxd
PDBsum6qxd
PubMed31202126
UniProtB2ZB02

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