Structure of PDB 1ihi Chain A Binding Site BS02

Receptor Information

>1ihi Chain A (length=320) Species: 9606 (Homo sapiens)

SKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSA
HVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERS
LKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAME
KCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKL
LDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTP
ALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRN
VRYLTLDIFAGPPNYPFSDE

Ligand information

• Ligand ID: IU5
• InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
• InChIKey: RUDATBOHQWOJDD-DNMBCGTGSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
  CACTVS 3.341: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
  OpenEye OEToolkits 1.5.0: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
  ACDLabs 10.04: O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
  CACTVS 3.341: C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
• Formula: C24 H40 O4
• Name: ISO-URSODEOXYCHOLIC ACID
• ChEMBL: CHEMBL1233687
• ZINC: ZINC000002559930
• PDB chain: 1ihi Chain A Residue 326

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1ihi Crystal structure of human type III 3alpha-hydroxysteroid dehydrogenase/bile acid binding protein complexed with NADP(+) and ursodeoxycholate.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): Y24 V54 Y55 W86 H117
• Binding residue (residue number reindexed from 1): Y22 V52 Y53 W84 H115
• Annotation score: 1

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

External links

• PDB: RCSB:1ihi, PDBe:1ihi, PDBj:1ihi
• PDBsum: 1ihi
• PubMed: 11513593
• UniProt: P52895|AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (Gene Name=AKR1C2)