Structure of PDB 7r4o Chain A Binding Site BS01

Receptor Information
>7r4o Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPR
MLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLG
TGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGY
KAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNLAAYVAKAIDPSISWED
IKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPAT
IDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGL
AFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRK
Ligand information
Ligand IDI2W
InChIInChI=1S/C14H16ClN5OS/c15-11-2-1-3-12(8-11)19-4-6-20(7-5-19)13(21)9-22-14-16-10-17-18-14/h1-3,8,10H,4-7,9H2,(H,16,17,18)
InChIKeyRMTODJAENUIFJI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)N2CCN(CC2)C(=O)CSc3nc[nH]n3
CACTVS 3.385Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3
FormulaC14 H16 Cl N5 O S
Name2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
ChEMBL
DrugBank
ZINCZINC000008154828
PDB chain7r4o Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7r4o Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y134 K135 D136 N185 K211
Binding residue
(residue number reindexed from 1)		Y132 K133 D134 N183 K190
Annotation score1
Enzymatic activity
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:7r4o, PDBe:7r4o, PDBj:7r4o
PDBsum7r4o
PubMed
UniProtQ9UJM8|HAOX1_HUMAN 2-Hydroxyacid oxidase 1 (Gene Name=HAO1)

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