Structure of PDB 4a79 Chain B Binding Site BS02

Receptor Information
>4a79 Chain B (length=494) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVK
YVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGP
FPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELL
DKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTT
NGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNH
EMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYK
EPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKL
ARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYF
PPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILH
AMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLI
Ligand information
Ligand IDP1B
InChIInChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1
InChIKeyHYAFETHFCAUJAY-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCc1ccc(nc1)CCOc2ccc(cc2)C[C@@H]3C(=O)NC(=O)S3
CACTVS 3.352CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1
ACDLabs 10.04O=C1NC(=O)SC1Cc3ccc(OCCc2ncc(cc2)CC)cc3
OpenEye OEToolkits 1.6.1CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
CACTVS 3.352CCc1ccc(CCOc2ccc(C[CH]3SC(=O)NC3=O)cc2)nc1
FormulaC19 H20 N2 O3 S
Name(5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione;
PIOGLITAZONE
ChEMBL
DrugBank
ZINCZINC000000968327
PDB chain4a79 Chain B Residue 601 [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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PDB4a79 Molecular Insights Into Human Monoamine Oxidase B Inhibition by the Glitazone Anti-Diabetes Drugs
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Y60 F103 W119 L171 I198 I199 Q206 I316 Y326 F343 Y398
Binding residue
(residue number reindexed from 1)		Y58 F101 W117 L169 I196 I197 Q204 I314 Y324 F341 Y396
Annotation score1
Binding affinityMOAD: Ki=0.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) G62 R197 K296
Catalytic site (residue number reindexed from 1) G60 R195 K294
Enzyme Commision number 1.4.3.21: primary-amine oxidase.
1.4.3.4: monoamine oxidase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008131 primary methylamine oxidase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
GO:0052595 aliphatic amine oxidase activity
GO:0097621 monoamine oxidase activity
Biological Process
GO:0009410 response to xenobiotic stimulus
GO:0009636 response to toxic substance
GO:0010044 response to aluminum ion
GO:0010269 response to selenium ion
GO:0014063 negative regulation of serotonin secretion
GO:0019607 phenylethylamine catabolic process
GO:0021762 substantia nigra development
GO:0032496 response to lipopolysaccharide
GO:0042420 dopamine catabolic process
GO:0045471 response to ethanol
GO:0045964 positive regulation of dopamine metabolic process
GO:0048545 response to steroid hormone
GO:0050665 hydrogen peroxide biosynthetic process
GO:0051412 response to corticosterone
Cellular Component
GO:0005739 mitochondrion
GO:0005740 mitochondrial envelope
GO:0005741 mitochondrial outer membrane
GO:0030425 dendrite
GO:0043025 neuronal cell body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4a79, PDBe:4a79, PDBj:4a79
PDBsum4a79
PubMed22282722
UniProtP27338|AOFB_HUMAN Amine oxidase [flavin-containing] B (Gene Name=MAOB)

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