Structure of PDB 4i5x Chain A Binding Site BS01

Receptor Information
>4i5x 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]
AHMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYV
YQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLK
DLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEEL
VDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQ
YCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQV
LIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRA
CNVLQSSHLEDYPFDAEY
Ligand information
Ligand IDFLF
InChIInChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
InChIKeyLPEPZBJOKDYZAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F
CACTVS 3.341OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F
ACDLabs 10.04FC(F)(F)c1cc(ccc1)Nc2ccccc2C(=O)O
FormulaC14 H10 F3 N O2
Name2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID;
FLUFENAMIC ACID
ChEMBLCHEMBL23588
DrugBankDB02266
ZINCZINC000000086535
PDB chain4i5x Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i5x Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111)
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W21 K22 Y49 H111 F123
Binding residue
(residue number reindexed from 1)		W23 K24 Y51 H113 F125
Annotation score1
Binding affinityMOAD: ic50=0.76uM
BindingDB: IC50=760nM
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:4i5x, PDBe:4i5x, PDBj:4i5x
PDBsum4i5x
PubMed24100137
UniProtO60218|AK1BA_HUMAN Aldo-keto reductase family 1 member B10 (Gene Name=AKR1B10)

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