Structure of PDB 3sgz Chain A Binding Site BS02

Receptor Information
>3sgz Chain A (length=336) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLVCLADFKAHAQKQLSKTSWDFIEGEADDGITYSENIAAFKRIRLRPRY
LRDMSKVDTRTTIQGQEISAPICISPTAFHSIAWPDGEKSTARAAQEANI
CYVISSYASYSLEDIVAAAPEGFRWFQLYMKSDWDFNKQMVQRAEALGFK
ALVITIDTPVLGNRRRDKRNQLNLEANILKAALFPKASFCWNDLSLLQSI
TRLPIILKGILTKEDAELAMKHNVQGIVVSNHGGRQLDEVSASIDALREV
VAAVKGKIEVYMDGGVRTGTDVLKALALGARCIFLGRPILWGLACKGEDG
VKEVLDILTAELHRCMTLSGCQSVAEISPDLIQFSR
Ligand information
Ligand IDHO6
InChIInChI=1S/C10H8N2O2S2/c1-6-2-4-7(5-3-6)15-10-8(9(13)14)11-12-16-10/h2-5H,1H3,(H,13,14)
InChIKeyPNOGJHWZHLJICV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)Sc2c(nns2)C(=O)O
CACTVS 3.370Cc1ccc(Sc2snnc2C(O)=O)cc1
ACDLabs 12.01O=C(O)c2nnsc2Sc1ccc(cc1)C
FormulaC10 H8 N2 O2 S2
Name5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid;
4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole
ChEMBL
DrugBank
ZINCZINC000095921151
PDB chain3sgz 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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PDB3sgz High resolution crystal structure of rat long chain hydroxy acid oxidase in complex with the inhibitor 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiazole. Implications for inhibitor specificity and drug design.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		F23 F79 Y107 Y129 R164 L198 H247 R250
Binding residue
(residue number reindexed from 1)		F23 F79 Y107 Y129 R164 L183 H232 R235
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S105 Y129 T155 D157 K223 H247
Catalytic site (residue number reindexed from 1) S105 Y129 T155 D157 K208 H232
Enzyme Commision number 1.1.3.15: (S)-2-hydroxy-acid oxidase.
Gene Ontology
Molecular Function
GO:0003973 (S)-2-hydroxy-acid oxidase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
Biological Process
GO:0001561 fatty acid alpha-oxidation
GO:0006631 fatty acid metabolic process
GO:0018924 mandelate metabolic process
GO:0019395 fatty acid oxidation
Cellular Component
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sgz, PDBe:3sgz, PDBj:3sgz
PDBsum3sgz
PubMed22342614
UniProtQ07523|HAOX2_RAT 2-Hydroxyacid oxidase 2 (Gene Name=Hao2)

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