Structure of PDB 4obv Chain C Binding Site BS02

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 501 [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)		F98 V99 G159 S160 H192 T249 D274 A276 D303 K306
Binding residue
(residue number reindexed from 1)		F83 V84 G144 S145 H177 T234 D259 A261 D288 K291
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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