Structure of PDB 2rdt Chain A Binding Site BS02

Receptor Information
>2rdt Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKL
YPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQ
SLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEK
MGYKAIFVTVDTPYLGNRLDDVRNRFLAAYVAKAIDPSISWEDIKWLRRL
TSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEI
VEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKG
VQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKN
Ligand information
Ligand ID2RD
InChIInChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyIEZPFPQAXAREGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCSc1[nH]nnc1C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCSc1c(nn[nH]1)C(=O)O
ACDLabs 10.04O=C(O)c1nnnc1SCCCCCCCCCCCC
FormulaC15 H27 N3 O2 S
Name5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid;
4-carboxy-5-dodecylsulfanyl-1,2,3-triazole
ChEMBLCHEMBL1229989
DrugBankDB06979
ZINCZINC000016052525
PDB chain2rdt Chain A Residue 365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rdt Active Site and Loop 4 Movements within Human Glycolate Oxidase: Implications for Substrate Specificity and Drug Design.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y26 M82 W110 Y132 R167 H260 R263
Binding residue
(residue number reindexed from 1)		Y27 M83 W111 Y133 R168 H232 R235
Annotation score1
Binding affinityMOAD: Ki~15nM
BindingDB: Ki=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) S108 Y132 T158 D160 K236 H260
Catalytic site (residue number reindexed from 1) S109 Y133 T159 D161 K208 H232
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:2rdt, PDBe:2rdt, PDBj:2rdt
PDBsum2rdt
PubMed18215067
UniProtQ9UJM8|HAOX1_HUMAN 2-Hydroxyacid oxidase 1 (Gene Name=HAO1)

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