Structure of PDB 6w44 Chain A Binding Site BS02

Receptor Information
>6w44 Chain A (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPR
MLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLG
TGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGY
KAIFVTVDTPYLGNRLDDVRNGLAAYVAKAIDPSISWEDIKWLRRLTSLP
IVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAV
EGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDV
LEILKEEFRLAMALSGCQNVKVIDKTLVRK
Ligand information
Ligand IDSLJ
InChIInChI=1S/C18H20N4O3/c1-3-9-25-17-12(5-4-8-19-17)11-22(2)13-6-7-15-14(10-13)16(18(23)24)21-20-15/h4-8,10H,3,9,11H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyRVGJIJTWOILHDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2
OpenEye OEToolkits 2.0.7CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n3)C(=O)O
FormulaC18 H20 N4 O3
Name5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
ChEMBLCHEMBL5075958
DrugBank
ZINC
PDB chain6w44 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6w44 Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		Y26 A81 M82 W110 Y132 R167 L205 A206 V209 H260 R263
Binding residue
(residue number reindexed from 1)		Y24 A79 M80 W108 Y130 R165 L173 A174 V177 H228 R231
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y132 D160 H260
Catalytic site (residue number reindexed from 1) Y130 D158 H228
Enzyme Commision number 1.1.3.15: (S)-2-hydroxy-acid oxidase.
1.2.3.5: glyoxylate oxidase.
Gene Ontology
Molecular Function
GO:0003973 (S)-2-hydroxy-acid oxidase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0047969 glyoxylate oxidase activity
Biological Process
GO:0001561 fatty acid alpha-oxidation
GO:0006545 glycine biosynthetic process
GO:0006979 response to oxidative stress
GO:0008652 amino acid biosynthetic process
GO:0046296 glycolate catabolic process
Cellular Component
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6w44, PDBe:6w44, PDBj:6w44
PDBsum6w44
PubMed33955740
UniProtQ9UJM8|HAOX1_HUMAN 2-Hydroxyacid oxidase 1 (Gene Name=HAO1)

[Back to BioLiP]