Structure of PDB 3jzd Chain B Binding Site BS01

Receptor Information
>3jzd Chain B (length=354) Species: 264198 (Cupriavidus pinatubonensis JMP134) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQPFIYEAHAARVVFGAGSSSQVAAEVERLGAKRALVLCTPNQQAEAERI
ADLLGPLSAGVYAGAVMHVPIESARDATARAREAGADCAVAVGGGSTTGL
GKAIALETGMPIVAIPTTYAGSEVTPVYGLTEAGTKRTGRDPRVLPRTVI
YDPALTVGLPRGLSVTSALNAIAHAAEGLYARDANPVMSLMAEEGIRALA
AGIPAVFNDPADLDARSQCLYGAWLCGTVLGGVGMALHHKLCHTLGGSFN
LPHAETHTIVLPHALAYNAAAVPEAMARIRRATGAGEQSAAATLFDLAQR
HGAPVALRDIGMREEDLDRAADIALASPYWNPRPIEREPIRALLQAAYEG
VRPD
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 chain3jzd Chain B Residue 400 [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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PDB3jzd Crystal structure of Putative alcohol dehedrogenase (YP_298327.1) from RALSTONIA EUTROPHA JMP134 at 2.10 A resolution
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q46 H71 G97 G98 S99 T120 T121 A123 S125 T128 V130 G161 L162 L166 L233 H256
Binding residue
(residue number reindexed from 1)		Q43 H68 G94 G95 S96 T117 T118 A120 S122 T125 V127 G158 L159 L163 L230 H253
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0018506 maleylacetate reductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3jzd, PDBe:3jzd, PDBj:3jzd
PDBsum3jzd
PubMed
UniProtQ46TQ1

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