Structure of PDB 4icc Chain X

Receptor sequence

>4iccX (length=316) Species: 9606 (Homo sapiens) [Search protein sequence]

MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQ
NEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDL
KLSYLDVYLIHWPQGFKSGDDLFPRDDKGNAIGGKATFLDAWEAMEELVD
EGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYC
HSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLI
RFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACN
LLQSSHLEDYPFNAEY

3D structure

PDB

4icc Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.

Chain

Resolution

1.752 Å

3D
structure

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Enzymatic activity

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	NAP	X	G19 T20 W21 D44 Y49 H111 Q184 Y210 S211 P212 L213 S215 P216 L229 A246 I261 P262 X263 S264 T266 R269 E272 N273	G19 T20 W21 D44 Y49 H111 Q184 Y210 S211 P212 L213 S215 P216 L229 A246 I261 P262 X263 S264 T266 R269 E272 N273
BS02	64I	X	W21 Y49 H111 W112 W220 C299 L301	W21 Y49 H111 W112 W220 C299 L301	MOAD: ic50=1uM

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:4icc, PDBe:4icc, PDBj:4icc
PDBsum	4icc
PubMed	24598757
UniProt	O60218\|AK1BA_HUMAN Aldo-keto reductase family 1 member B10 (Gene Name=AKR1B10)

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