Structure of PDB 1oj9 Chain A Binding Site BS02

Receptor Information
>1oj9 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 ID1PB
InChIInChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+
InChIKeyNJJOGKAVAWZLAU-NTUHNPAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC=Cc2ccccc2
ACDLabs 10.04C(=C/c1ccccc1)\CCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC\C=C\c2ccccc2
CACTVS 3.341C(Cc1ccccc1)C=Cc2ccccc2
CACTVS 3.341C(Cc1ccccc1)/C=C/c2ccccc2
FormulaC16 H16
Name1,4-DIPHENYL-2-BUTENE;
[(1E)-4-PHENYLBUT-1-ENYL]BENZENE
ChEMBL
DrugBank
ZINCZINC000014880527
PDB chain1oj9 Chain A Residue 1503 [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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PDB1oj9 Insights Into the Mode of Inhibition of Human Mitochondrial Monoamine Oxidase B from High-Resolution Crystal Structures
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L171 I199 Q206
Binding residue
(residue number reindexed from 1)		L169 I197 Q204
Annotation score1
Binding affinityMOAD: Ki=35uM
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:1oj9, PDBe:1oj9, PDBj:1oj9
PDBsum1oj9
PubMed12913124
UniProtP27338|AOFB_HUMAN Amine oxidase [flavin-containing] B (Gene Name=MAOB)

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