Structure of PDB 6zzp Chain B Binding Site BS01

Receptor Information
>6zzp Chain B (length=254) Species: 334543 (Psychrobacter arcticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATQLQQDLTGKVALVTGAASGIGRDIAETYAKAGAAVGIADINLEAAQKT
VDAIEAAGGRALAIAMDVTSEAAVNDGVQRLVDTFGGIDILVSNAGIQII
DPIHKMAFEDWKKMLAIHLDGAFLTTKAAIQHMYKDDKGGTVIYMGSVHS
HEASLFKAPYVTAKHGLLGLCRVLAKEGAVHNVRSHVICPGFVKTPLVEK
QIPQVVNDIMLVNTVDKEFTTVDDIAQLALFLAAFPTNVFTGQSIVASHG
WFMN
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 chain6zzp 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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PDB6zzp Dissecting the Mechanism of ( R )-3-Hydroxybutyrate Dehydrogenase by Kinetic Isotope Effects, Protein Crystallography, and Computational Chemistry.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		G18 S21 G22 I23 D42 I43 M67 D68 V69 N95 A96 M146 Y161 K165 P191 F193 V194 T196 L198 V199
Binding residue
(residue number reindexed from 1)		G17 S20 G21 I22 D41 I42 M66 D67 V68 N94 A95 M145 Y160 K164 P190 F192 V193 T195 L197 V198
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.30: 3-hydroxybutyrate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003858 3-hydroxybutyrate dehydrogenase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:6zzp, PDBe:6zzp, PDBj:6zzp
PDBsum6zzp
PubMed33391858
UniProtQ4FRT2

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