Structure of PDB 4jq2 Chain A Binding Site BS01

Receptor Information
>4jq2 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 IDSUZ
InChIInChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1
InChIKeyMLKXDPUZXIRXEP-LQVWSKNFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)[S@](=O)C)F)CC(=O)O
CACTVS 3.370CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c3ccc(cc3)[S@@](C)=O
CACTVS 3.370CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)=O
ACDLabs 12.01O=S(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C
OpenEye OEToolkits 1.7.0CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)C)F)CC(=O)O
FormulaC20 H17 F O3 S
Name[(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid;
SULINDAC
ChEMBLCHEMBL4525719
DrugBank
ZINCZINC000004475353
PDB chain4jq2 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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PDB4jq2 Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y55 W86 H117 I129 H222 W227
Binding residue
(residue number reindexed from 1)		Y52 W83 H114 I126 H219 W224
Annotation score1
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:4jq2, PDBe:4jq2, PDBj:4jq2
PDBsum4jq2
PubMed
UniProtP52895|AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (Gene Name=AKR1C2)

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