Structure of PDB 4obv Chain D Binding Site BS01

Receptor Information
>4obv Chain D (length=469) 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
MQHTIDLLDQYGREIYTEM
Ligand information
Ligand ID2SU
InChIInChI=1S/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m0/s1
InChIKeyBZEQVHKJCVLJMC-LBPRGKRZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(N)(CF)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@](CF)(C(=O)O)N
CACTVS 3.385N[C](CF)(Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.385N[C@](CF)(Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC(CF)(C(=O)O)N
FormulaC12 H13 F N2 O2
Namealpha-(fluoromethyl)-D-tryptophan
ChEMBL
DrugBank
ZINC
PDB chain4obv Chain D Residue 501 [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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PDB4obv Discovery and Characterization of Gut Microbiota Decarboxylases that Can Produce the Neurotransmitter Tryptamine.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		P102 A103 S104 S105 F309 P462 E463
Binding residue
(residue number reindexed from 1)		P87 A88 S89 S90 F294 P444 E445
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=0.75,Ki=178mM
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
View graph for
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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