Structure of PDB 6ow4 Chain E Binding Site BS01

Receptor Information
>6ow4 Chain E (length=280) Species: 411481 (Bifidobacterium adolescentis L2-32) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVEQIFDERYPLDKWKDSNYSILDKFSMRGRKGFVTGAAGGLGRNAAAA
LAQAGADVALVDLPSQEDKLTELAKDMSERFGTNVIALTCDVTDTVQVAE
LKTQLVEQLGTVDFAFLNAGVNVPGDDQDATEEVWTRTININLNGTYRTG
RIAHEIMREHGHGGSLIFTAALSGHNANYMMGSPTPVNAYGATKAAIMEH
SRYLAAALAKDGIRSNTISPGYVWSGIFNMPGHDAMLEVVPMHRFGTNDE
IASTVLFLASDASSYVTGTDIRVDGGYSVF
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 chain6ow4 Chain E Residue 301 [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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PDB6ow4 Structural and biochemical characterization of 20 beta-hydroxysteroid dehydrogenase fromBifidobacterium adolescentisstrain L2-32.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		G48 G51 L53 D72 L73 D101 V102 N128 G130 T179 A181 Y200 K204 P230 V233 S235
Binding residue
(residue number reindexed from 1)		G38 G41 L43 D62 L63 D91 V92 N118 G120 T169 A171 Y190 K194 P220 V223 S225
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor

View graph for
Molecular Function
External links
PDB RCSB:6ow4, PDBe:6ow4, PDBj:6ow4
PDBsum6ow4
PubMed31209107
UniProtA7A7R9

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