Structure of PDB 6zzs Chain D Binding Site BS01

Receptor Information
>6zzs Chain D (length=261) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTKLLDGKVAFITGSASGIGLEIAKKFAQEGAKVVISDMNAEKCQETANS
LKEQGFDALSAPCDVTDEDAYKQAIELTQKTFGTVDILINNAGFQHVAPI
EEFPTAVFQKLVQVMLTGAFIGIKHVLPIMKAQKYGRIINMASINGLIGF
AGKAGYNSAKHGVIGLTKVAALECARDGITVNALCPGYVDTPLVRGQIAD
LAKTRNVSLDSALEDVILAMVPQKRLLSVEEIADYAIFLASSKAGGVTGQ
AVVMDGGYTAQ
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 chain6zzs Chain D 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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PDB6zzs Dissecting the Mechanism of ( R )-3-Hydroxybutyrate Dehydrogenase by Kinetic Isotope Effects, Protein Crystallography, and Computational Chemistry.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		G14 S17 I19 D38 M39 D64 V65 N91 A92 G93 M141 A142 S143 Y156 K160 P186 G187 V189 T191 L193
Binding residue
(residue number reindexed from 1)		G14 S17 I19 D38 M39 D64 V65 N91 A92 G93 M141 A142 S143 Y156 K160 P186 G187 V189 T191 L193
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S143 Y156
Catalytic site (residue number reindexed from 1) G18 S143 Y156
Enzyme Commision number ?
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:6zzs, PDBe:6zzs, PDBj:6zzs
PDBsum6zzs
PubMed33391858
UniProtA0A1E3M3N6

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