Structure of PDB 6hqp Chain A Binding Site BS02

Receptor Information
>6hqp Chain A (length=402) Species: 385957 (Amycolatopsis sp. ATCC 39116) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPDLAWLDEVTMTQLERNPYEVYERLRAEAPLAFVPVLGSYVASTAEVCR
EVATSPDFEAVITPAGGRTFGHPAIIGVNGDIHADLRSMVEPALQPAEVD
RWIDDLVRPIARRYLERFENDGHAELVAQYCEPVSVRSLGDLLGLQEVDS
DKLREWFAKLNRSVTNAAVDENGEFANPEGFAEGDQAKAEIRAVVDPLID
KWIEHPDDSAISHWLHDGMPPGQTRDREYIYPTIYVYLLGAMQEPGHGMA
STLVGLFSRPEQLEEVVDDPTLIPRAIAEGLRWTSPIWSATARISTKPVT
IAGVDLPAGTPVMLSYGSANHDTGKYEAPSQYDLHRPPLPHLAFGAGNHA
CAGIYFANHVMRIALEELFEAIPNLERDTREGVEFWGWGFRGPTSLHVTW
EV
Ligand information
Ligand IDJZ3
InChIInChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
InChIKeyLHGVFZTZFXWLCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		COc1ccccc1O
ACDLabs 12.01Oc1ccccc1OC
FormulaC7 H8 O2
NameGuaiacol;
2-methoxyphenol
ChEMBLCHEMBL13766
DrugBankDB11359
ZINCZINC000013512224
PDB chain6hqp 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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PDB6hqp Enabling microbial syringol conversion through structure-guided protein engineering.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		V241 L244 G245 A246 I292 T296
Binding residue
(residue number reindexed from 1)		V236 L239 G240 A241 I287 T291
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R167 Q248 E249 C356 A357 G358
Catalytic site (residue number reindexed from 1) R162 Q243 E244 C351 A352 G353
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:6hqp, PDBe:6hqp, PDBj:6hqp
PDBsum6hqp
PubMed31235604
UniProtP0DPQ7|GCOA_AMYS7 Aromatic O-demethylase, cytochrome P450 subunit (Gene Name=gcoA)

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