Structure of PDB 3rx2 Chain A Binding Site BS02

Receptor Information

>3rx2 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]

SHMASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHV
YQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLS
DLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEEL
VDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQ
YCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQV
LIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRV
CALLSCTSHKDYPFHEEF

Ligand information

Ligand ID

SLO

InChI

InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

InChIKey

MVGSNCBCUWPVDA-MFOYZWKCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.2	CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)(=O)C)F)CC(=O)O
OpenEye OEToolkits 1.7.2	CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)(=O)C)F)CC(=O)O
CACTVS 3.370	CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)(=O)=O
ACDLabs 12.01	O=S(=O)(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C
CACTVS 3.370	CC\1=C(CC(O)=O)c2cc(F)ccc2C\1=C\c3ccc(cc3)[S](C)(=O)=O

Formula

C20 H17 F O4 S

Name

2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid;
sulindac sulfone

PDB chain

3rx2 Chain A Residue 317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3rx2 The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase
Resolution	1.9 Å
Binding residue (original residue number in PDB)	W20 Y48 H110 W111 F122 W219 C298 S302
Binding residue (residue number reindexed from 1)	W23 Y51 H113 W114 F125 W222 C301 S305
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	P23 D43 Y48 K77 H110
Catalytic site (residue number reindexed from 1)	P26 D46 Y51 K80 H113
Enzyme Commision number	1.1.1.21: aldose reductase. 1.1.1.300: NADP-retinol dehydrogenase. 1.1.1.372: D/L-glyceraldehyde reductase. 1.1.1.54: allyl-alcohol dehydrogenase.

Gene Ontology

	Molecular Function
GO:0001758	retinal dehydrogenase activity
GO:0004032	aldose reductase (NADPH) activity
GO:0005515	protein binding
GO:0009055	electron transfer activity
GO:0016491	oxidoreductase activity
GO:0036130	prostaglandin H2 endoperoxidase reductase activity
GO:0043795	glyceraldehyde oxidoreductase activity
GO:0047655	allyl-alcohol dehydrogenase activity
GO:0047939	L-glucuronate reductase activity
GO:0047956	glycerol dehydrogenase (NADP+) activity
GO:0052650	all-trans-retinol dehydrogenase (NADP+) activity

	Biological Process
GO:0001523	retinoid metabolic process
GO:0002070	epithelial cell maturation
GO:0003091	renal water homeostasis
GO:0005975	carbohydrate metabolic process
GO:0006629	lipid metabolic process
GO:0006693	prostaglandin metabolic process
GO:0006700	C21-steroid hormone biosynthetic process
GO:0019853	L-ascorbic acid biosynthetic process
GO:0035809	regulation of urine volume
GO:0042572	retinol metabolic process
GO:0043066	negative regulation of apoptotic process
GO:0044597	daunorubicin metabolic process
GO:0044598	doxorubicin metabolic process
GO:0046370	fructose biosynthetic process
GO:0071475	cellular hyperosmotic salinity response
GO:0072205	metanephric collecting duct development

	Cellular Component
GO:0005615	extracellular space
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005829	cytosol
GO:0070062	extracellular exosome

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:3rx2, PDBe:3rx2, PDBj:3rx2
PDBsum	3rx2
PubMed	22155003
UniProt	P15121\|ALDR_HUMAN Aldo-keto reductase family 1 member B1 (Gene Name=AKR1B1)

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