Structure of PDB 8g9v Chain B Binding Site BS01

Receptor Information
>8g9v Chain B (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNIILEILLLLITIIYSYLESLVKFFIPQRRKSVAGEIVLITGAGHGIGR
QTTYEFAKRKSRLVLWDINKHGVEETAAECRKLGVTAHAYVVDCSNREEI
YRSLNQVKKEVGDVTIVVNNAGTVYPADLLSTKDEEITKTFEVNILGHFW
ITKALLPSMMKRNHGHIVTVASVCGHEGIPYLIPYCSSKFAAVGFHRGLT
SELQALGKTGIKTSCLCPVFVNTGFTKNPSTPVLETDEVVRSLIDGILTN
KKMIFVPSYINIFLRLQKFLPERASAILNRMQN
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain8g9v Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8g9v Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13.
Resolution2.645 Å
Binding residue
(original residue number in PDB)		G43 H46 G47 I48 D67 I68 V92 D93 C94 N120 A121 G122 V170 S172 Y185 K189 P218 V221 T223 F225
Binding residue
(residue number reindexed from 1)		G43 H46 G47 I48 D67 I68 V92 D93 C94 N120 A121 G122 V170 S172 Y185 K189 P218 V221 T223 F225
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.-
1.1.1.105: all-trans-retinol dehydrogenase (NAD(+)).
1.1.1.62: 17beta-estradiol 17-dehydrogenase.
External links
PDB RCSB:8g9v, PDBe:8g9v, PDBj:8g9v
PDBsum8g9v
PubMed37620305
UniProtQ7Z5P4|DHB13_HUMAN 17-beta-hydroxysteroid dehydrogenase 13 (Gene Name=HSD17B13)

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