Structure of PDB 4xzl Chain X Binding Site BS02

Receptor Information
>4xzl 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 IDF49
InChIInChI=1S/C14H10Br4N2O5/c1-25-13-6(9(15)10(16)11(17)12(13)18)4-20-7(21)2-3-19(14(20)24)5-8(22)23/h2-3H,4-5H2,1H3,(H,22,23)
InChIKeyPNUIJCFYKFVAMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1c(OC)c(c(Br)c(Br)c1Br)CN2C(=O)C=CN(C2=O)CC(=O)O
CACTVS 3.385COc1c(Br)c(Br)c(Br)c(Br)c1CN2C(=O)C=CN(CC(O)=O)C2=O
OpenEye OEToolkits 1.9.2COc1c(c(c(c(c1Br)Br)Br)Br)CN2C(=O)C=CN(C2=O)CC(=O)O
FormulaC14 H10 Br4 N2 O5
Name[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
ChEMBL
DrugBank
ZINCZINC000263620896
PDB chain4xzl Chain X Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xzl Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W21 Y49 W80 H111 F116 F123 R125 W220 L301 Q303
Binding residue
(residue number reindexed from 1)		W21 Y49 W80 H111 F116 F123 R125 W220 L301 Q303
Annotation score1
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:4xzl, PDBe:4xzl, PDBj:4xzl
PDBsum4xzl
PubMed26549844
UniProtO60218|AK1BA_HUMAN Aldo-keto reductase family 1 member B10 (Gene Name=AKR1B10)

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