Structure of PDB 6w4c Chain A Binding Site BS02

Receptor Information
>6w4c Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYP
RMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSL
GTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMG
YKAIFVTVDTPYLGNRLDDVRNRFKNFGLAAYVAKAIDPSISWEDIKWLR
RLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLP
EIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGE
KGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRK
Ligand information
Ligand IDSL7
InChIInChI=1S/C19H18N6O4/c1-25(2)19-21-17(29-24-19)12-5-3-4-10(16(12)26)9-20-11-6-7-14-13(8-11)15(18(27)28)23-22-14/h3-8,20,26H,9H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyQZFNTDYKERMDQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)c1nc(on1)c2cccc(c2O)CNc3ccc4c(c3)c([nH]n4)C(=O)O
CACTVS 3.385CN(C)c1noc(n1)c2cccc(CNc3ccc4n[nH]c(C(O)=O)c4c3)c2O
FormulaC19 H18 N6 O4
Name5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
ChEMBLCHEMBL5081182
DrugBank
ZINC
PDB chain6w4c 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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PDB6w4c Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y26 A81 M82 M85 W110 Y132 R167 A206 V209 H260 R263
Binding residue
(residue number reindexed from 1)		Y25 A80 M81 M84 W109 Y131 R166 A180 V183 H234 R237
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y132 D160 H260
Catalytic site (residue number reindexed from 1) Y131 D159 H234
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6w4c, PDBe:6w4c, PDBj:6w4c
PDBsum6w4c
PubMed33955740
UniProtQ9UJM8|HAOX1_HUMAN 2-Hydroxyacid oxidase 1 (Gene Name=HAO1)

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