Structure of PDB 2ipj Chain A Binding Site BS02

Receptor Information

>2ipj Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SKYQCVKLNDGHFMPVLGFGTAAPAEVPKSKALEAVKLAIEAGFHHIDSA
HVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERS
LKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAME
KCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKL
LDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTP
ALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRN
VRYLTLDIFAGPPNYPFSDEY

Ligand information

Ligand ID

FFA

InChI

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

InChIKey

MUMGGOZAMZWBJJ-KZYORJDKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
CACTVS 3.341	C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
ACDLabs 10.04	O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O

Formula

C19 H28 O2

Name

(10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE;
EPI-TESTOSTERONE

PDB chain

2ipj Chain A Residue 325 [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	2ipj Mouse 17alpha-Hydroxysteroid Dehydrogenase (AKR1C21) Binds Steroids Differently from other Aldo-keto Reductases: Identification and Characterization of Amino Acid Residues Critical for Substrate Binding.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	V54 Y55 H117 W227 L308
Binding residue (residue number reindexed from 1)	V52 Y53 H115 W225 L306
Annotation score	3

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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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:2ipj, PDBe:2ipj, PDBj:2ipj
PDBsum	2ipj
PubMed	17442338
UniProt	P52895\|AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (Gene Name=AKR1C2)

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