Structure of PDB 6hqr Chain A Binding Site BS02

Receptor Information
>6hqr 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
DKLREWFAKLNRSHTNAAVDENGEFANPEGFAEGDQAKAEIRAVVDPLID
KWIEHPDDSAISHWLHDGMPPGQTRDREYIYPTIYVYLLGAMQEPGHGMA
STLVGLFSRPEQLEEVVDDPTLIPRAIAEGLRWTSPIWSATARISTKPVT
IAGVDLPAGTPVMLSYGSANHDTGKYEAPSQYDLHRPPLPHLAFGAGNHA
CAGIYFANHVMRIALEELFEAIPNLERDTREGVEFWGWGFRGPTSLHVTW
EV
Ligand information
Ligand ID3DM
InChIInChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
InChIKeyKLIDCXVFHGNTTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1O)OC
CACTVS 3.341COc1cccc(OC)c1O
ACDLabs 10.04O(c1cccc(OC)c1O)C
FormulaC8 H10 O3
Name2,6-dimethoxyphenol
ChEMBLCHEMBL109652
DrugBank
ZINCZINC000000154666
PDB chain6hqr 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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PDB6hqr Enabling microbial syringol conversion through structure-guided protein engineering.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		H169 V241 L244 G245 A246 I292 T296 F395
Binding residue
(residue number reindexed from 1)		H164 V236 L239 G240 A241 I287 T291 F390
Annotation score3
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:6hqr, PDBe:6hqr, PDBj:6hqr
PDBsum6hqr
PubMed31235604
UniProtP0DPQ7|GCOA_AMYS7 Aromatic O-demethylase, cytochrome P450 subunit (Gene Name=gcoA)

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