Structure of PDB 4jtq Chain B Binding Site BS01

Receptor Information
>4jtq Chain B (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSA
HVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERS
LKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAME
KCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKL
LDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTP
ALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRN
VRYLTLDIFAGPPNYPFS
Ligand information
Ligand IDFLP
InChIInChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
InChIKeySYTBZMRGLBWNTM-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O
CACTVS 3.341C[C@H](C(O)=O)c1ccc(c(F)c1)c2ccccc2
CACTVS 3.341C[CH](C(O)=O)c1ccc(c(F)c1)c2ccccc2
OpenEye OEToolkits 1.5.0CC(c1ccc(c(c1)F)c2ccccc2)C(=O)O
ACDLabs 10.04Fc2cc(ccc2c1ccccc1)C(C(=O)O)C
FormulaC15 H13 F O2
NameFLURBIPROFEN
ChEMBLCHEMBL435298
DrugBankDB16159
ZINCZINC000000000323
PDB chain4jtq Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jtq Structural basis of NSAID selectivity for the AKR1C family
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y55 H117 W227
Binding residue
(residue number reindexed from 1)		Y53 H115 W225
Annotation score1
Binding affinityBindingDB: IC50=32500nM
Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D48 Y53 K82 H115
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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Biological Process
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Cellular Component
External links
PDB RCSB:4jtq, PDBe:4jtq, PDBj:4jtq
PDBsum4jtq
PubMed
UniProtP52895|AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (Gene Name=AKR1C2)

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