Structure of PDB 4obv Chain C Binding Site BS03

Receptor Information
>4obv Chain C (length=471) Species: 411470 (Mediterraneibacter gnavus ATCC 29149) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEYILNSTQLEEAIKSFVHDFCAEKHEIHDQPVVVEAKEHQEDKIKQIKI
PEKGRPVNEVVSEMMNEVYRYRGDANHPRFFSFVPGPASSVSWLGDIMTS
AYNIHAGGSKLAPMVNCIEQEVLKWLAKQVGFTENPGGVFVSGGSMANIT
ALTAARDNKLTDINLHLGTAYISDQTHSSVAKGLRIIGITDSRIRRIPTN
SHFQMDTTKLEEAIETDKKSGYIPFVVIGTAGTTNTGSIDPLTEISALCK
KHDMWFHIDGAYGASVLLSPKYKSLLTGTGLADSISWDAHKWLFQTYGCA
MVLVKDIRNLFHSFHVNPEYLKDLEDNVNTWDIGMELTRPARGLKLWLTL
QVLGSDLIGSAIEHGFQLAVWAEEALNPKKDWEIVSPAQMAMINFRYAPK
DLTKEEQDILNEKISHRILESGYAAIFTTVLNGKTVLRICAIHPEATQED
MQHTIDLLDQYGREIYTEMKK
Ligand information
Ligand ID3SO
InChIInChI=1S/C19H19N2O6P/c1-12-19(23)17(14(10-20-12)11-27-28(24,25)26)7-6-15(22)8-13-9-21-18-5-3-2-4-16(13)18/h2-7,9-10,21,23H,8,11H2,1H3,(H2,24,25,26)/b7-6+
InChIKeyUHCJSBYGRGJECF-VOTSOKGWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O)Cc2c[nH]c3c2cccc3)O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=O)Cc2c[nH]c3c2cccc3)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)Cc2c[nH]c3ccccc23)c1O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1\C=C\C(=O)Cc3c2ccccc2nc3)C
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=C\C(=O)Cc2c[nH]c3ccccc23)c1O
FormulaC19 H19 N2 O6 P
Name{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000223254841
PDB chain4obv Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4obv Discovery and Characterization of Gut Microbiota Decarboxylases that Can Produce the Neurotransmitter Tryptamine.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		H120 L336 W349 T356
Binding residue
(residue number reindexed from 1)		H105 L321 W331 T338
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.105: L-tryptophan decarboxylase.
Gene Ontology
Molecular Function
GO:0004058 aromatic-L-amino-acid decarboxylase activity
GO:0016830 carbon-carbon lyase activity
GO:0016831 carboxy-lyase activity
GO:0030170 pyridoxal phosphate binding
GO:0036469 L-tryptophan decarboxylase activity
Biological Process
GO:0006520 amino acid metabolic process
GO:0006568 tryptophan metabolic process
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4obv, PDBe:4obv, PDBj:4obv
PDBsum4obv
PubMed25263219
UniProtA7B1V0|TRPDC_MEDG7 Tryptophan decarboxylase (Gene Name=RUMGNA_01526)

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