Structure of PDB 4jq1 Chain A Binding Site BS01

Receptor Information
>4jq1 Chain A (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAH
VYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSL
KNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEK
CKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLL
DFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPA
LIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNV
RYLTLDIFAGPPNYPF
Ligand information
Ligand IDNPS
InChIInChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyCMWTZPSULFXXJA-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1ccc2cc(ccc2c1)OC)C(=O)O
CACTVS 3.341COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O
ACDLabs 10.04O=C(O)C(c1ccc2c(c1)ccc(OC)c2)C
OpenEye OEToolkits 1.5.0C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O
CACTVS 3.341COc1ccc2cc(ccc2c1)[CH](C)C(O)=O
FormulaC14 H14 O3
Name(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid;
NAPROXEN
ChEMBLCHEMBL154
DrugBankDB00788
ZINCZINC000000105216
PDB chain4jq1 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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PDB4jq1 Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V54 Y55 W86 H117 V128 W227
Binding residue
(residue number reindexed from 1)		V51 Y52 W83 H114 V125 W224
Annotation score1
Binding affinityBindingDB: IC50=1260nM
Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D47 Y52 K81 H114
Enzyme Commision number 1.-.-.-
1.1.1.112: indanol dehydrogenase.
1.1.1.209: 3(or 17)alpha-hydroxysteroid dehydrogenase.
1.1.1.357: 3alpha-hydroxysteroid 3-dehydrogenase.
1.1.1.53: 3alpha(or 20beta)-hydroxysteroid dehydrogenase.
1.1.1.62: 17beta-estradiol 17-dehydrogenase.
1.3.1.20: trans-1,2-dihydrobenzene-1,2-diol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0004303 estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0031406 carboxylic acid binding
GO:0032052 bile acid binding
GO:0047023 androsterone dehydrogenase activity
GO:0047044 androstan-3-alpha,17-beta-diol dehydrogenase activity
GO:0047086 ketosteroid monooxygenase activity
GO:0047115 trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity
GO:0047718 indanol dehydrogenase activity
Biological Process
GO:0006693 prostaglandin metabolic process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007586 digestion
GO:0008202 steroid metabolic process
GO:0008284 positive regulation of cell population proliferation
GO:0030855 epithelial cell differentiation
GO:0042448 progesterone metabolic process
GO:0044597 daunorubicin metabolic process
GO:0044598 doxorubicin metabolic process
GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0071395 cellular response to jasmonic acid stimulus
GO:0071799 cellular response to prostaglandin D stimulus
Cellular Component
GO:0005737 cytoplasm
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:4jq1, PDBe:4jq1, PDBj:4jq1
PDBsum4jq1
PubMed
UniProtP52895|AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (Gene Name=AKR1C2)

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