Structure of PDB 2xcg Chain A Binding Site BS03

Receptor Information
>2xcg 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 IDXCG
InChIInChI=1S/C11H8N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-7H,(H,12,13)
InChIKeyVBFQIUOSXHUWCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1ccnc1c3oc2ccccc2c3
OpenEye OEToolkits 1.6.1c1ccc2c(c1)cc(o2)c3[nH]ccn3
CACTVS 3.352[nH]1ccnc1c2oc3ccccc3c2
FormulaC11 H8 N2 O
Name2-(2-BENZOFURANYL)-2-IMIDAZOLINE
ChEMBLCHEMBL151697
DrugBank
ZINCZINC000000017887
PDB chain2xcg Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xcg Potentiation of ligand binding through cooperative effects in monoamine oxidase B.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L88 P102 F168 I199 I316 Y326
Binding residue
(residue number reindexed from 1)		L86 P100 F166 I197 I314 Y324
Annotation score1
Binding affinityMOAD: Kd=9nM
PDBbind-CN: -logKd/Ki=8.05,Kd=9nM
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:2xcg, PDBe:2xcg, PDBj:2xcg
PDBsum2xcg
PubMed20855894
UniProtP27338|AOFB_HUMAN Amine oxidase [flavin-containing] B (Gene Name=MAOB)

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