Structure of PDB 6w45 Chain A Binding Site BS02

Receptor Information
>6w45 Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPR
MLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLG
TGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGY
KAIFVTVDTPYLGNRGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGI
LRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEV
FLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKE
EFRLAMALSGCQNVKVIDKTLVRKN
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 chain6w45 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6w45 Discovery of Novel, Potent Inhibitors of Hydroxy Acid Oxidase 1 (HAO1) Using DNA-Encoded Chemical Library Screening.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y27 A79 T80 A81 S108 Q130 T158 K236 H260 G261 R263 D291 G292 R295 G314 R315
Binding residue
(residue number reindexed from 1)		Y25 A77 T78 A79 S106 Q128 T156 K198 H222 G223 R225 D253 G254 R257 G276 R277
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y132 D160 H260
Catalytic site (residue number reindexed from 1) Y130 D158 H222
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:6w45, PDBe:6w45, PDBj:6w45
PDBsum6w45
PubMed33955740
UniProtQ9UJM8|HAOX1_HUMAN 2-Hydroxyacid oxidase 1 (Gene Name=HAO1)

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