Structure of PDB 2w0u Chain D Binding Site BS01

Receptor Information
>2w0u Chain D (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRM
LRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGT
GMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYK
AIFVTVDTPYLGNRLDDVRNRFKLGLAAYVAKAIDPSISWEDIKWLRRLT
SLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIV
EAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGV
QDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKN
Ligand information
Ligand IDC7C
InChIInChI=1S/C9H5ClN2O2S2/c10-5-1-3-6(4-2-5)15-9-7(8(13)14)11-12-16-9/h1-4H,(H,13,14)/p-1
InChIKeyNDYKFFAREALEPX-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04O=C([O-])c2nnsc2Sc1ccc(Cl)cc1
CACTVS 3.341[O-]C(=O)c1nnsc1Sc2ccc(Cl)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1Sc2c(nns2)C(=O)[O-])Cl
FormulaC9 H4 Cl N2 O2 S2
Name5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain2w0u Chain D Residue 1364 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2w0u Structure of Human Glycolate Oxidase in Complex with the Inhibitor 4-Carboxy-5-[(4-Chlorophenyl)Sulfanyl]-1,2,3-Thiadiazole.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		Y26 M82 W110 Y132 R167 L205 Y208 H260 R263
Binding residue
(residue number reindexed from 1)		Y23 M79 W107 Y129 R164 L176 Y179 H231 R234
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S108 Y132 T158 D160 K236 H260
Catalytic site (residue number reindexed from 1) S105 Y129 T155 D157 K207 H231
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:2w0u, PDBe:2w0u, PDBj:2w0u
PDBsum2w0u
PubMed20054120
UniProtQ9UJM8|HAOX1_HUMAN 2-Hydroxyacid oxidase 1 (Gene Name=HAO1)

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