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Receptor Information

>5epo Chain B (length=261) Species: 29369 (Clostridium sardiniense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIK
KQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKN
LTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVP
DISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMT
DEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFAL
GTPQYSEYCPR

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

5epo 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	5epo The three-dimensional structure of Clostridium absonum 7 alpha-hydroxysteroid dehydrogenase: new insights into the conserved arginines for NADP(H) recognition
Resolution	2.0 Å
Binding residue (original residue number in PDB)	S13 T15 R16 G17 I18 R38 F62 N63 A64 N90 G92 Y158 P188 I191 T193 R194 A195 A196
Binding residue (residue number reindexed from 1)	S12 T14 R15 G16 I17 R37 F61 N62 A63 N89 G91 Y157 P187 I190 T192 R193 A194 A195
Annotation score	4

Catalytic site (original residue number in PDB)	G17 T145 I153 Y158 K162 R194
Catalytic site (residue number reindexed from 1)	G16 T144 I152 Y157 K161 R193
Enzyme Commision number	1.1.1.-

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity

	Biological Process
GO:0016042	lipid catabolic process
GO:0030573	bile acid catabolic process

PDB	RCSB:5epo, PDBe:5epo, PDBj:5epo
PDBsum	5epo
PubMed	26961171
UniProt	G9FRD7\|HDHA_CLOSR 7alpha-hydroxysteroid dehydrogenase (Gene Name=hdha)

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Structure of PDB 5epo Chain B Binding Site BS01