Structure of PDB 5o72 Chain A Binding Site BS01

Receptor Information
>5o72 Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRYAGKVVVVTGGGRGIGAGIVRAFVNSGARVVICDKDESGGRALEQELP
GAVFILCDVTQEDDVKTLVSETIRRFGRLDCVVNNAGHHPPPQRPEETSA
QGFRQLLELNLLGTYTLTKLALPYLRKSQGNVINISSLVGAIGQAQAVPY
VATKGAVTAMTKALALDESPYGVRVNCISPGNIWTPLWEELAALMPDPRA
TIREGMLAQPLGRMGQPAEVGAAAVFLASEANFCTGIELLVTGGAELGYG
CKAPD
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 chain5o72 Chain A Residue 302 [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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PDB5o72 Structure-based design and profiling of novel 17 beta-HSD14 inhibitors.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		G16 R19 G20 I21 D40 K41 D62 V63 N89 L113 Y154 K158 P184 G185 N186 I187 T189 L191
Binding residue
(residue number reindexed from 1)		G12 R15 G16 I17 D36 K37 D58 V59 N85 L109 Y150 K154 P180 G181 N182 I183 T185 L187
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G20 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G16 S137 Y150 K154
Enzyme Commision number 1.1.1.62: 17beta-estradiol 17-dehydrogenase.
Gene Ontology
Molecular Function
GO:0004303 estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0047045 testosterone 17-beta-dehydrogenase (NADP+) activity
Biological Process
GO:0006706 steroid catabolic process
GO:0008202 steroid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5o72, PDBe:5o72, PDBj:5o72
PDBsum5o72
PubMed29859505
UniProtQ9BPX1|DHB14_HUMAN 17-beta-hydroxysteroid dehydrogenase 14 (Gene Name=HSD17B14)

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