Structure of PDB 6qhe Chain B Binding Site BS01

Receptor Information
>6qhe Chain B (length=258) Species: 1663 (Arthrobacter) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MINMRNRVAIVTGGAMGMGNGCARKLAEAGAKVYLIDRSNLVAAAAQDMR
EAGLNANHVQVDITDQESLTSAYDGIAAESGRLDVLVNAAGVGDSRMFLD
VDDAHYKKVIDVNVRGTWNSCRAAVPHMLSNKHGRIINFGSISGPIVADP
GWTVYALSKGAIFGFTKALASEFAGQNILVNAILPGSMDTPMMRAAAADT
NPADPQSVIDEIAAAVPLKRLGTIDDAGNLALFLASDLASYLTGQAIVLD
GAFTLAEY
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 chain6qhe Chain B 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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PDB6qhe Two Enantiocomplementary Ephedrine Dehydrogenases from Arthrobacter sp. TS-15 with Broad Substrate Specificity
Resolution1.83 Å
Binding residue
(original residue number in PDB)		G13 M16 G17 M18 D37 R38 D62 I63 A89 A90 V112 F139 G140 S141 Y155 K159 P185 G186 M188 T190 P191 M192
Binding residue
(residue number reindexed from 1)		G13 M16 G17 M18 D37 R38 D62 I63 A89 A90 V112 F139 G140 S141 Y155 K159 P185 G186 M188 T190 P191 M192
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:6qhe, PDBe:6qhe, PDBj:6qhe
PDBsum6qhe
PubMed
UniProtA0A545BBS8

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