Structure of PDB 7ere Chain D Binding Site BS02

Receptor Information
>7ere Chain D (length=206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHV
VVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKA
HGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVM
PPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTY
PSHQYQ
Ligand information
Ligand IDJBR
InChIInChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
InChIKeyWLJNZVDCPSBLRP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O
FormulaC23 H16 O6
Name4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
ChEMBLCHEMBL177880
DrugBank
ZINCZINC000000538152
PDB chain7ere Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ere Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R78 F113 H153
Binding residue
(residue number reindexed from 1)		R78 F113 H153
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.-
1.5.1.30: flavin reductase (NADPH).
2.6.99.-
Gene Ontology
Molecular Function
GO:0004074 biliverdin reductase [NAD(P)+] activity
GO:0005515 protein binding
GO:0008752 FMN reductase (NAD(P)H) activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0035605 peptidyl-cysteine S-nitrosylase activity
GO:0042602 riboflavin reductase (NADPH) activity
GO:0052873 FMN reductase (NADPH) activity
GO:0052874 FMN reductase (NADH) activity
Biological Process
GO:0030219 megakaryocyte differentiation
GO:0042167 heme catabolic process
GO:0046627 negative regulation of insulin receptor signaling pathway
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ere, PDBe:7ere, PDBj:7ere
PDBsum7ere
PubMed34957824
UniProtP30043|BLVRB_HUMAN Flavin reductase (NADPH) (Gene Name=BLVRB)

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