Structure of PDB 4za8 Chain A Binding Site BS04

Receptor Information
>4za8 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 IDF5C
InChIInChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)/b2-1+
InChIKeyIUUKDBLGVZISGW-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C(=CC(=O)O)c1c(c(c(c(c1F)F)F)F)F
CACTVS 3.385OC(=O)C=Cc1c(F)c(F)c(F)c(F)c1F
OpenEye OEToolkits 1.9.2C(=C/C(=O)O)\c1c(c(c(c(c1F)F)F)F)F
CACTVS 3.385OC(=O)\C=C\c1c(F)c(F)c(F)c(F)c1F
ACDLabs 12.01[C@H](=Cc1c(F)c(F)c(c(c1F)F)F)C(O)=O
FormulaC9 H3 F5 O2
Namepenta-fluorocinnamic acid
ChEMBL
DrugBank
ZINCZINC000012342729
PDB chain4za8 Chain A Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4za8 New cofactor supports alpha , beta-unsaturated acid decarboxylation via 1,3-dipolar cycloaddition.
Resolution1.06 Å
Binding residue
(original residue number in PDB)		R173 I187 Q190 E282 M283 I327 Y394 T395 F437 L439
Binding residue
(residue number reindexed from 1)		R170 I184 Q187 E279 M280 I324 Y391 T392 F434 L436
Annotation score2
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:4za8, PDBe:4za8, PDBj:4za8
PDBsum4za8
PubMed26083754
UniProtA2QHE5|FDC1_ASPNC Ferulic acid decarboxylase 1 (Gene Name=fdc1)

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