Structure of PDB 8vkd Chain BBB Binding Site BS02

Receptor Information
>8vkd Chain BBB (length=137) Species: 129555 (Amphitrite ornata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMA
KFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKL
FVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK
Ligand information
Ligand ID4NC
InChIInChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChIKeyXJNPNXSISMKQEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1cc(O)c(O)cc1
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])O)O
FormulaC6 H5 N O4
Name4-NITROCATECHOL
ChEMBLCHEMBL42423
DrugBankDB03407
ZINCZINC000034800312
PDB chain8vkd Chain BBB Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vkd Structural Comparison of Substrate Binding Sites in Dehaloperoxidase A and B.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		F21 F35 Y38 H55 T56 V59
Binding residue
(residue number reindexed from 1)		F21 F35 Y38 H55 T56 V59
Annotation score1
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
GO:0046872 metal ion binding
Biological Process
GO:0015671 oxygen transport
GO:0098869 cellular oxidant detoxification

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Molecular Function
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Biological Process
External links
PDB RCSB:8vkd, PDBe:8vkd, PDBj:8vkd
PDBsum8vkd
PubMed38959050
UniProtQ9NAV8

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