Structure of PDB 6r2t Chain A Binding Site BS03

Receptor Information
>6r2t Chain A (length=500) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPAHLCFRSFVEALKVDNDLVEINTPIDPNLEAAAITRRVCETNDKAPLF
NNLIGMKNGLFRILGAPGSLRKSSADRYGRLARHLALPPTASMREILDKM
LSASDMPPIPPTIVPTGPCKENSLDDSEFDLTELPVPLIHKSDGGKYIQT
YGMHIVQSPDGTWTNWSIARAMVHDKNHLTGLVIPPQHIWQIHQMWKKEG
RSDVPWALAFGVPPAAIMASSMPIPDGVTEAGYVGAMTGSSLELVKCDTN
DLYVPATSEIVLEGTLSISETGPEGPFGEMHGYIFPGDTHLGAKYKVNRI
TYRNNAIMPMSSCGRLTDETHTMIGSLAAAEIRKLCQQNDLPITDAFAPF
ESQVTWVALRVDTEKLRAMKTTSEGFRKRVGDVVFNHKAGYTIHRLVLVG
DDIDVYEGKDVLWAFSTRCRPGMDETLFEDVRGFPLIPYMGHGNGPAHRG
GKVVSDALMPTEYTTGRNWEAADFNQSYPEDLKQKVLDNWTKMGFSHHHH
Ligand information
Ligand IDJQ8
InChIInChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)
InChIKeyXNERWVPQCYSMLC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#CC(=O)O
CACTVS 3.385OC(=O)C#Cc1ccccc1
FormulaC9 H6 O2
Namephenylpropiolic acid
ChEMBLCHEMBL4059878
DrugBank
ZINCZINC000000332026
PDB chain6r2t Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6r2t Atomic description of an enzyme reaction dependent on reversible 1,3-dipolar cycloaddition
Resolution1.29 Å
Binding residue
(original residue number in PDB)		R173 Q190 E282 M283 Y394 F437 L439
Binding residue
(residue number reindexed from 1)		R170 Q187 E279 M280 Y391 F434 L436
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.102: phenacrylate decarboxylase.
Gene Ontology
Molecular Function
GO:0016831 carboxy-lyase activity
GO:0030145 manganese ion binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0009074 aromatic amino acid family catabolic process
GO:0018966 styrene metabolic process
GO:0033494 ferulate metabolic process
GO:0046281 cinnamic acid catabolic 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:6r2t, PDBe:6r2t, PDBj:6r2t
PDBsum6r2t
PubMed
UniProtA2QHE5|FDC1_ASPNC Ferulic acid decarboxylase 1 (Gene Name=fdc1)

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