Structure of PDB 5liw Chain X Binding Site BS03

Receptor Information
>5liw Chain X (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQ
NEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDL
KLSYLDVYLIHWPQGFKSGDDLFPRDDKGNAIGGKATFLDAWEAMEELVD
EGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYC
HSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLI
RFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACN
LLQSSHLEDYPFNAEY
Ligand information
Ligand ID1WX
InChIInChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
InChIKeyKHMHPWZCDNMQKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2F)F)Br)F)F
ACDLabs 12.01Fc1c(c(F)c(F)c(Br)c1F)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
CACTVS 3.385OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)c(F)c(Br)c(F)c2F
FormulaC16 H9 Br Cl F4 N O4
Name{2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
ChEMBL
DrugBank
ZINCZINC000096174855
PDB chain5liw Chain X Residue 403 [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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PDB5liw IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W80 F123 R125 P219 W220 L302
Binding residue
(residue number reindexed from 1)		W80 F123 R125 P219 W220 L302
Annotation score1
Binding affinityBindingDB: IC50=3.4e+3nM
Enzymatic activity
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5liw, PDBe:5liw, PDBj:5liw
PDBsum5liw
PubMed27359042
UniProtO60218|AK1BA_HUMAN Aldo-keto reductase family 1 member B10 (Gene Name=AKR1B10)

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