Structure of PDB 4gq0 Chain A Binding Site BS01

Receptor Information
>4gq0 Chain A (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYV
YQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLK
DLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEEL
VDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQ
YCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQV
LIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRA
CNVLQSSHLEDYPFDAEY
Ligand information
Ligand IDQAP
InChIInChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
InChIKeySWUARLUWKZWEBQ-VQHVLOKHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCOC(=O)/C=C/c2ccc(c(c2)O)O
CACTVS 3.370Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
ACDLabs 12.01O=C(OCCc1ccccc1)\C=C\c2cc(O)c(O)cc2
FormulaC17 H16 O4
Name2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
ChEMBLCHEMBL319244
DrugBank
ZINCZINC000000001083
PDB chain4gq0 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4gq0 Crystal structure of AKR1B10 complexed with NADP+ and Caffeic acid phenethyl ester
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W21 Y49 H111 F123 P124 K125 V301 L302
Binding residue
(residue number reindexed from 1)		W23 Y51 H113 F125 P126 K127 V303 L304
Annotation score1
Binding affinityBindingDB: IC50=80nM,Ki=46nM
Enzymatic activity
Catalytic site (original residue number in PDB) D44 Y49 K78 H111
Catalytic site (residue number reindexed from 1) D46 Y51 K80 H113
Enzyme Commision number 1.1.1.300: NADP-retinol dehydrogenase.
1.1.1.54: allyl-alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0001758 retinal dehydrogenase activity
GO:0004032 aldose reductase (NADPH) activity
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0005515 protein binding
GO:0008106 alcohol dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0045550 geranylgeranyl reductase activity
GO:0047655 allyl-alcohol dehydrogenase activity
GO:0047718 indanol dehydrogenase activity
GO:0052650 all-trans-retinol dehydrogenase (NADP+) activity
Biological Process
GO:0001523 retinoid metabolic process
GO:0006629 lipid metabolic process
GO:0016488 farnesol catabolic process
GO:0042572 retinol metabolic process
GO:0044597 daunorubicin metabolic process
GO:0044598 doxorubicin metabolic process
GO:0110095 cellular detoxification of aldehyde
Cellular Component
GO:0005576 extracellular region
GO:0005739 mitochondrion
GO:0005764 lysosome
GO:0005829 cytosol

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Cellular Component
External links
PDB RCSB:4gq0, PDBe:4gq0, PDBj:4gq0
PDBsum4gq0
PubMed
UniProtO60218|AK1BA_HUMAN Aldo-keto reductase family 1 member B10 (Gene Name=AKR1B10)

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