Structure of PDB 6fw0 Chain B Binding Site BS02

Receptor Information
>6fw0 Chain B (length=495) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKV
KYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRG
PFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKEL
LDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIIST
TNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLN
HEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYY
KEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARK
LARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTY
FPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREIL
HAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLI
Ligand information
Ligand IDE92
InChIInChI=1S/C16H10ClNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)
InChIKeyCVLFPXGWUQAEEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)Cl
FormulaC16 H10 Cl N O3
Name~{N}-(3-chlorophenyl)-4-oxidanylidene-chromene-3-carboxamide
ChEMBLCHEMBL4206812
DrugBank
ZINC
PDB chain6fw0 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fw0 Tight-Binding Inhibition of Human Monoamine Oxidase B by Chromone Analogs: A Kinetic, Crystallographic, and Biological Analysis.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F168 L171 C172 I199 Q206 Y326
Binding residue
(residue number reindexed from 1)		F167 L170 C171 I198 Q205 Y325
Annotation score1
Binding affinityMOAD: Ki=17nM
BindingDB: IC50=0.400000nM,Ki=17nM
Enzymatic activity
Catalytic site (original residue number in PDB) G62 R197 K296
Catalytic site (residue number reindexed from 1) G61 R196 K295
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:6fw0, PDBe:6fw0, PDBj:6fw0
PDBsum6fw0
PubMed29648817
UniProtP27338|AOFB_HUMAN Amine oxidase [flavin-containing] B (Gene Name=MAOB)

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