Structure of PDB 4i5x Chain A

Receptor sequence
>4i5xA (length=318) Species: 9606 (Homo sapiens) [Search protein sequence]
AHMATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYV
YQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLK
DLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEEL
VDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQ
YCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQV
LIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRA
CNVLQSSHLEDYPFDAEY
3D structure
PDB4i5x Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111)
ChainA
Resolution2.1 Å
3D
structure
Catalytic site residues are labeled in the structure
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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.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 FLF A W21 K22 Y49 H111 F123 W23 K24 Y51 H113 F125 MOAD: ic50=0.76uM
BindingDB: IC50=760nM
BS02 NAP A G19 T20 W21 D44 Y49 H111 Q184 Y210 S211 P212 L213 S215 P216 L229 A246 I261 P262 K263 S264 V265 T266 R269 E272 N273 G21 T22 W23 D46 Y51 H113 Q186 Y212 S213 P214 L215 S217 P218 L231 A248 I263 P264 K265 S266 V267 T268 R271 E274 N275
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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