Structure of PDB 7qlq Chain BBB Binding Site BS01

Receptor Information
>7qlq Chain BBB (length=383) Species: 511145 (Escherichia coli str. K-12 substr. MG1655) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANRMILNETAWFGRGAVGALTDEVKRRGYQKALIVTDKTLVQCGVVAKVT
DKMDAAGLAWAIYDGVVPNPTITVVKEGLGVFQNSGADYLIAIGGGSPQD
TCKAIGIISNNPEFADVRSLEGLSPTNKPSVPILAIPTTAGTAAEVTIGY
VITDEEKRRKFVCVDPHDIPQVAFIDADMMDGMPPALKAATGVDALTHAI
EGYITRGAWALTDALHIKAIEIIAGALRGSVAGDKDAGEEMALGQYVAGM
GFSNVGVGLVHGMAHPLGAFYNTPHGVANAILLPHVMRYNADFTGEKYRD
IARVMGVKVEGMSLEEARNAAVEAVFALNRDVGIPPHLRDVGVRKEDIPA
LAQAALDDVCTGGNPREATLEDIVELYHTAWTS
Ligand information
Ligand IDE9I
InChIInChI=1S/C10H13NO3/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H2,11,12)
InChIKeyCUWOZWFDSYIYHL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC(=O)N
CACTVS 3.385COc1ccc(CC(N)=O)cc1OC
FormulaC10 H13 N O3
Name2-(3,4-dimethoxyphenyl)ethanamide
ChEMBLCHEMBL1979926
DrugBank
ZINCZINC000000300830
PDB chain7qlq Chain BBB Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qlq Crystal structures and kinetic studies of a laboratory evolved aldehyde reductase explain the dramatic shift of its new substrate specificity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V166 F254 H263
Binding residue
(residue number reindexed from 1)		V164 F252 H261
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.77: lactaldehyde reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0008198 ferrous iron binding
GO:0008912 lactaldehyde reductase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0052660 R-lactaldehyde reductase activity
GO:0052661 S-lactaldehyde reductase activity
Biological Process
GO:0006004 fucose metabolic process
GO:0019301 rhamnose catabolic process
GO:0019317 fucose catabolic process
GO:0042355 L-fucose catabolic process
GO:0042846 glycol catabolic process
GO:0051143 propanediol metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7qlq, PDBe:7qlq, PDBj:7qlq
PDBsum7qlq
PubMed37261425
UniProtP0A9S1|FUCO_ECOLI Lactaldehyde reductase (Gene Name=fucO)

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