Structure of PDB 7erd Chain A Binding Site BS02

Receptor Information
>7erd 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 IDJBO
InChIInChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeyNOOCSNJCXJYGPE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F
CACTVS 3.385Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
FormulaC14 H11 F3 N2 O2
Name2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
ChEMBLCHEMBL1617398
DrugBankDB11518
ZINCZINC000000001467
PDB chain7erd 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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PDB7erd Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX beta Reductase B as a Novel Thrombocytopenia Therapeutic Target.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F113 W116 L125 P152 H153
Binding residue
(residue number reindexed from 1)		F113 W116 L125 P152 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:7erd, PDBe:7erd, PDBj:7erd
PDBsum7erd
PubMed34957824
UniProtP30043|BLVRB_HUMAN Flavin reductase (NADPH) (Gene Name=BLVRB)

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