Structure of PDB 3po7 Chain A Binding Site BS02

Receptor Information
>3po7 Chain A (length=499) 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
AMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI
Ligand information
Ligand IDZON
InChIInChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
InChIKeyUBQNRHZMVUUOMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(no2)CS(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)Cc1noc2ccccc12
ACDLabs 12.01O=S(=O)(N)Cc2noc1ccccc12
FormulaC8 H8 N2 O3 S
Name1-(1,2-benzoxazol-3-yl)methanesulfonamide;
Zonisamide
ChEMBLCHEMBL750
DrugBankDB00909
ZINCZINC000000004321
PDB chain3po7 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3po7 Interactions of monoamine oxidases with the antiepileptic drug zonisamide: specificity of inhibition and structure of the human monoamine oxidase B complex
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y60 L171 C172 I199 Q206 Y326 F343 Y398 Y435
Binding residue
(residue number reindexed from 1)		Y58 L169 C170 I197 Q204 Y324 F341 Y396 Y433
Annotation score1
Binding affinityMOAD: Ki=3.1uM
BindingDB: Ki=3100nM
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:3po7, PDBe:3po7, PDBj:3po7
PDBsum3po7
PubMed21175212
UniProtP27338|AOFB_HUMAN Amine oxidase [flavin-containing] B (Gene Name=MAOB)

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