Structure of PDB 2yaj Chain A Binding Site BS01

Receptor Information
>2yaj Chain A (length=869) Species: 1548 (Clostridium scatologenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIPEAKESTQKLMDIYYTLKVTADMEAAYWYNRTWWENDGEVIEVRRAKA
VAASLSHMTPTILPYEKLVMNKTKNVRGAFPFPWVCASFFNAQAEALMNE
VDAPAENEADSVSVVGAGGGNVTESYGNVISIAKKFGMRKEEIPVLVKTS
KPWEGISVEELSNKYSKMTPGYDQFKNIMESVICMFDSFAIPQGREVINY
YMPLQYGFDGIIKLCDEKIAEVMGEAGDDGDFGMSRGYYYAAMKEITKGL
SAWCENYSKRAKYLASIETDSEIKANYEKIEEVMGNIAHKKPANFWEAIQ
MTLCCHFGVVNEDPQSGLSIGRLGQVLQPFYEKDVEDGIMTDEEVIELLE
LYRIKITCIECFASAGVSGGVLSGNTFNNLSLGGQNYDGLSAVTPLEYLI
VEAGMRNQTPQPTLSVLYDEKTPEDFLMKAASCTKLGLGYPAWMNNQTGM
NFMMRNYGPEGMDLHDARAWCLGGCLESAPGCFLPLEYNGKVTMIPGGAS
PTCGTGVHFIGMPKVLELVLTNGLDKRTGKQVYPPHNKKLDSYETMVNQW
KEYMELTTDVVNRCNNIQMDIWRKYNMPAVNSLLKPDCFKKGKHIGTMGA
RYNSCINFESCGTITFVNSLSSIKKNVFDDSKFTIEEMTDAMLNNFGFKT
AYETEVFSPDFRESTDKSTKYEKIFAACVNAPKYGNADKYADEIFKAYHY
YIYDMTHKFRSYYGKPLYLCQISVSTHGPQGFVTLATADGRLAGTTYSDG
SVSAAAGTDKNGIYAIFESATVYDHSMHQNAQMNLKLHPTAVKGINGTRK
LLDLVRAYMRKGGFHVQFNVVDSKTLRDAQLTPEKYRELMVRVAGFTQYW
CEIGKPIQDEVIYRTEYDK
Ligand information
Ligand ID4HP
InChIInChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKeyXQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)O)O
ACDLabs 10.04O=C(O)Cc1ccc(O)cc1
FormulaC8 H8 O3
Name4-HYDROXYPHENYLACETATE
ChEMBLCHEMBL1772
DrugBank
ZINCZINC000000213065
PDB chain2yaj Chain A Residue 1898 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yaj Structural Basis for a Kolbe-Type Decarboxylation Catalyzed by a Glycyl Radical Enzyme.
Resolution1.813 Å
Binding residue
(original residue number in PDB)		F214 R223 S344 G345 V399 L400 F405 C503 H536 F537 E637 I750
Binding residue
(residue number reindexed from 1)		F186 R195 S316 G317 V371 L372 F377 C475 H508 F509 E609 I722
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) F405 G502 C503 G873
Catalytic site (residue number reindexed from 1) F377 G474 C475 G845
Enzyme Commision number 4.1.1.83: 4-hydroxyphenylacetate decarboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0043722 4-hydroxyphenylacetate decarboxylase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:2yaj, PDBe:2yaj, PDBj:2yaj
PDBsum2yaj
PubMed21823587
UniProtQ38HX4|HPDL_CLOSL 4-hydroxyphenylacetate decarboxylase glycyl radical subunit (Gene Name=csdB)

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