Structure of PDB 3sgz Chain B Binding Site BS01

Receptor Information
>3sgz Chain B (length=334) 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
VKEVLDILTAELHRCMTLSGCQSVAEISPDLIQF
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain3sgz Chain B Residue 401 [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)		P76 T77 A78 S105 Q127 Y129 T155 K223 H247 G248 R250 D278 G279 R282 G301 R302
Binding residue
(residue number reindexed from 1)		P76 T77 A78 S105 Q127 Y129 T155 K208 H232 G233 R235 D263 G264 R267 G286 R287
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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