Structure of PDB 5qif Chain A Binding Site BS02

Receptor Information
>5qif Chain A (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRM
LRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGT
GMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYK
AIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDS
GLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLN
GILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKA
LALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVK
VIDKTLVRK
Ligand information
Ligand IDGWS
InChIInChI=1S/C13H18N2O/c16-13(9-11-5-2-1-3-6-11)15-12-7-4-8-14-10-12/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,16)
InChIKeySIURWXONEBYXJD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(CC1CCCCC1)Nc2cccnc2
OpenEye OEToolkits 2.0.6c1cc(cnc1)NC(=O)CC2CCCCC2
FormulaC13 H18 N2 O
Name2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide
ChEMBL
DrugBank
ZINCZINC000000780041
PDB chain5qif 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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PDB5qif PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
Resolution1.2 Å
Binding residue
(original residue number in PDB)		R226 R227 S230
Binding residue
(residue number reindexed from 1)		R223 R224 S227
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y132 D160 H260
Catalytic site (residue number reindexed from 1) Y129 D157 H257
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:5qif, PDBe:5qif, PDBj:5qif
PDBsum5qif
PubMed
UniProtQ9UJM8|HAOX1_HUMAN 2-Hydroxyacid oxidase 1 (Gene Name=HAO1)

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