Structure of PDB 6yck Chain A Binding Site BS02

Receptor Information
>6yck Chain A (length=403) Species: 385957 (Amycolatopsis sp. ATCC 39116) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERPDLAWLDEVTMTQLERNPYEVYERLRAEAPLAFVPVLGSYVASTAEVC
REVATSPDFEAVITPAGGRTFGHPAIIGVNGDIHADLRSMVEPALQPAEV
DRWIDDLVRPIARRYLERFENDGHAELVAQYCEPVSVRSLGDLLGLQEVD
SDKLREWFAKLNRSFTNAAVDENGEFANPEGFAEGDQAKAEIRAVVDPLI
DKWIEHPDDSAISHWLHDGMPPGQTRDREYIYPTIYVYLLGAMQEPGHGM
ASTLVGLFSRPEQLEEVVDDPTLIPRAIAEGLRWTSPIWSAAARISTKPV
TIAGVDLPAGTPVMLSYGSANHDTGKYEAPSQYDLHRPPLPHLAFGAGNH
ACAGIYFANHVMRIALEELFEAIPNLERDTREGVEFWGWGFRGPTSLHVT
WEV
Ligand information
Ligand IDV55
InChIInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChIKeyMWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(C=O)ccc1O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)C=O
ACDLabs 10.04O=Cc1cc(OC)c(O)cc1
FormulaC8 H8 O3
Name4-hydroxy-3-methoxybenzaldehyde;
p-vanillin
ChEMBLCHEMBL13883
DrugBank
ZINCZINC000002567933
PDB chain6yck Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yck Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F169 V241 G245 A296
Binding residue
(residue number reindexed from 1)		F165 V237 G241 A292
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R167 Q248 E249 C356 A357 G358
Catalytic site (residue number reindexed from 1) R163 Q244 E245 C352 A353 G354
Enzyme Commision number 1.14.14.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6yck, PDBe:6yck, PDBj:6yck
PDBsum6yck
PubMed34467290
UniProtP0DPQ7|GCOA_AMYS7 Aromatic O-demethylase, cytochrome P450 subunit (Gene Name=gcoA)

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