Structure of PDB 7erc Chain A Binding Site BS02

Receptor Information
>7erc Chain A (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 IDJBL
InChIInChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
InChIKeyBOFQWVMAQOTZIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4ccccc4O)O
CACTVS 3.385OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
FormulaC21 H15 N3 O4
Name4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
ChEMBLCHEMBL550348
DrugBankDB01609
ZINCZINC000001481815
PDB chain7erc Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7erc Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S111 A112 F113 W116 L125 P152 H153 R170 Y200
Binding residue
(residue number reindexed from 1)		S111 A112 F113 W116 L125 P152 H153 R170 Y200
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:7erc, PDBe:7erc, PDBj:7erc
PDBsum7erc
PubMed34957824
UniProtP30043|BLVRB_HUMAN Flavin reductase (NADPH) (Gene Name=BLVRB)

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