Structure of PDB 5epo Chain C Binding Site BS02

Receptor Information
>5epo Chain C (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 information
Ligand IDTUD
InChIInChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyBHTRKEVKTKCXOH-BJLOMENOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@H](CCC(=O)NCC[S](O)(=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 1.5.0CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)NCCS(=O)(=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 10.04O=S(=O)(O)CCNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
CACTVS 3.341C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC26 H45 N O6 S
NameTAUROCHENODEOXYCHOLIC ACID;
2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID;
TAUROCHENODEOXYCHOLATE
ChEMBLCHEMBL185878
DrugBankDB08833
ZINCZINC000005822376
PDB chain5epo Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5epo The three-dimensional structure of Clostridium absonum 7 alpha-hydroxysteroid dehydrogenase: new insights into the conserved arginines for NADP(H) recognition
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G93 T94 T145 R155 Y158 G189 A196 N199 M200 F204
Binding residue
(residue number reindexed from 1)		G92 T93 T144 R154 Y157 G188 A195 N198 M199 F203
Annotation score4
Enzymatic activity
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.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Biological Process
GO:0016042 lipid catabolic process
GO:0030573 bile acid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5epo, PDBe:5epo, PDBj:5epo
PDBsum5epo
PubMed26961171
UniProtG9FRD7|HDHA_CLOSR 7alpha-hydroxysteroid dehydrogenase (Gene Name=hdha)

[Back to BioLiP]