Structure of PDB 7m2o Chain A Binding Site BS02

Receptor Information
>7m2o 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 IDYOJ
InChIInChI=1S/C33H25F2N7O7S2/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)49-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-50-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
InChIKeyOLGHHCBVTKMRAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N)Oc7c(nn[nH]7)C(=O)O
CACTVS 3.385N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)c5ccc(Oc6[nH]nnc6C(O)=O)cc5)c7scc(n7)C(O)=O)cc1F
ACDLabs 12.01O=C(O)c1nn[NH]c1Oc1ccc(cc1)c1cc(ccc1F)c1nn(c2nc(cs2)C(=O)O)c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O
FormulaC33 H25 F2 N7 O7 S2
Name5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
ChEMBLCHEMBL4850573
DrugBank
ZINC
PDB chain7m2o 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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PDB7m2o Dual Glycolate Oxidase/Lactate Dehydrogenase A Inhibitors for Primary Hyperoxaluria
Resolution2.07 Å
Binding residue
(original residue number in PDB)		Y26 A81 M82 W110 A111 T112 S113 S114 Y132 Y134 R167 L205 Y208 H260 R263
Binding residue
(residue number reindexed from 1)		Y27 A82 M83 W111 A112 T113 S114 S115 Y133 Y135 R168 L177 Y180 H232 R235
Annotation score1
Enzymatic activity
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:7m2o, PDBe:7m2o, PDBj:7m2o
PDBsum7m2o
PubMed
UniProtQ9UJM8|HAOX1_HUMAN 2-Hydroxyacid oxidase 1 (Gene Name=HAO1)

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