Structure of PDB 2hsd Chain B Binding Site BS01

Receptor Information
>2hsd Chain B (length=253) Species: 1905 (Streptomyces exfoliatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDLSGKTVIITGGARGLGAEAARQAVAAGARVVLADVLDEEGAATARELG
DAARYQHLDVTIEEDWQRVVAYAREEFGSVDGLVNNAGISTGMFLETESV
ERFRKVVEINLTGVFIGMKTVIPAMKDAGGGSIVNISSAAGLMGLALTSS
YGASKWGVRGLSKLAAVELGTDRIRVNSVHPGMTYTPMTAETGIRQGEGN
YPNTPMGRVGEPGEIAGAVVKLLSDTSSYVTGAELAVDGGWTTGPTVKYV
MGQ
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 chain2hsd Chain B Residue 256 [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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PDB2hsd The refined three-dimensional structure of 3 alpha,20 beta-hydroxysteroid dehydrogenase and possible roles of the residues conserved in short-chain dehydrogenases.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		G13 R16 G17 L18 D37 V38 L39 L59 V61 N87 A88 I137 S139 Y152 K156 G183 T185
Binding residue
(residue number reindexed from 1)		G12 R15 G16 L17 D36 V37 L38 L58 V60 N86 A87 I136 S138 Y151 K155 G182 T184
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G17 S139 Y152 K156
Catalytic site (residue number reindexed from 1) G16 S138 Y151 K155
Enzyme Commision number 1.1.1.53: 3alpha(or 20beta)-hydroxysteroid dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0047044 androstan-3-alpha,17-beta-diol dehydrogenase activity
Biological Process
GO:0008202 steroid metabolic process
GO:0008207 C21-steroid hormone metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2hsd, PDBe:2hsd, PDBj:2hsd
PDBsum2hsd
PubMed7922040
UniProtP19992|HSD_STREX 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase

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