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Receptor Information

>2ipf Chain B (length=318) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVY
NTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQK
LQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCK
DAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDF
CKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALI
ALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRY
IPAAIFKGHPNWPFLDEY

Ligand ID

NAP

InChI

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

2ipf Chain B Residue 2 [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	2ipf 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	1.85 Å
Binding residue (original residue number in PDB)	G22 A24 D50 Y55 H117 Q190 Y216 G217 L219 T221 Q222 Y224 L236 A253 T270 S271 L272 K273 R276 E279 N280
Binding residue (residue number reindexed from 1)	G17 A19 D45 Y50 H112 Q185 Y211 G212 L214 T216 Q217 Y219 L231 A248 T265 S266 L267 K268 R271 E274 N275
Annotation score	4

Catalytic site (original residue number in PDB)	D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1)	D45 Y50 K79 H112
Enzyme Commision number	1.1.1.- 1.1.1.209: 3(or 17)alpha-hydroxysteroid dehydrogenase.

	Molecular Function
GO:0004033	aldo-keto reductase (NADPH) activity
GO:0005496	steroid binding
GO:0016491	oxidoreductase activity
GO:0033764	steroid dehydrogenase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0047023	androsterone dehydrogenase activity
GO:0047024	5alpha-androstane-3beta,17beta-diol dehydrogenase activity
GO:0070401	NADP+ binding
GO:0070402	NADPH binding
GO:0072555	17-beta-ketosteroid reductase (NADPH) activity
GO:0072582	17-beta-hydroxysteroid dehydrogenase (NADP+) activity
GO:1902121	lithocholic acid binding

	Biological Process
GO:0006694	steroid biosynthetic process
GO:0008202	steroid metabolic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:2ipf, PDBe:2ipf, PDBj:2ipf
PDBsum	2ipf
PubMed	17442338
UniProt	Q91WR5\|AK1CL_MOUSE Aldo-keto reductase family 1 member C21 (Gene Name=Akr1c21)

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Structure of PDB 2ipf Chain B Binding Site BS01