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Receptor Information

>5ojg Chain B (length=260) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEA
IEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINP
AFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYS
AYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQ
VLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMI
IIAGGVQARL

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

5ojg Chain B Residue 301 [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	5ojg Crystal structure and catalytic characterization of the dehydrogenase/reductase SDR family member 4 (DHRS4) from Caenorhabditis elegans.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	A17 T19 G21 I22 S41 R42 N43 N46 I69 N95 H96 G97 N146 S148 Y161 K165 P191 I194 T196 K197 M198 S199
Binding residue (residue number reindexed from 1)	A17 T19 G21 I22 S41 R42 N43 N46 I69 N95 H96 G97 N146 S148 Y161 K165 P191 I194 T196 K197 M198 S199
Annotation score	4

Catalytic site (original residue number in PDB)	G21 S148 Y161 K165
Catalytic site (residue number reindexed from 1)	G21 S148 Y161 K165
Enzyme Commision number	1.1.1.184: carbonyl reductase (NADPH).

	Molecular Function
GO:0003824	catalytic activity
GO:0004090	carbonyl reductase (NADPH) activity
GO:0016491	oxidoreductase activity

PDB	RCSB:5ojg, PDBe:5ojg, PDBj:5ojg
PDBsum	5ojg
PubMed	29151266
UniProt	G5EGA6\|DHRS4_CAEEL Dehydrogenase/reductase SDR family member 4 (Gene Name=dhrs-4)

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Structure of PDB 5ojg Chain B Binding Site BS01