Structure of PDB 7b81 Chain B Binding Site BS01

Receptor Information
>7b81 Chain B (length=256) Species: 322710 (Azotobacter vinelandii DJ) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLLIDKTVIVTGASRGIGRAAARECARQGARVVIGHSGSDEGRAGALSLA
EEIAAFGGTAIAVGADAADLDSGEKLVAAAVEAFGSVDVLVNNAGICPFH
SFLDMPRELYLKTVGTNLNGAYFTVQAAARRMKEQGRGGAIIAVSSISAL
VGGAMQTHYTPTKAGLLSLMQSCAIALGPYGIRCNAVLPGTIATDINKED
LSDLEKRERMTSRVPLGRLGEPDDLAGPIVFLASDMARYVTGASLLVDGG
LFVNLQ
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 chain7b81 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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PDB7b81 Crystal structure of l-rhamnose 1-dehydrogenase involved in the nonphosphorylative pathway of l-rhamnose metabolism in bacteria.
Resolution2.092 Å
Binding residue
(original residue number in PDB)		G12 G16 I17 D66 A67 N93 G95 I96 S145 S146 Y159 K163 P189 G190 I192 T194 I196 N197
Binding residue
(residue number reindexed from 1)		G12 G16 I17 D66 A67 N93 G95 I96 S145 S146 Y159 K163 P189 G190 I192 T194 I196 N197
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S146 Y159
Catalytic site (residue number reindexed from 1) G16 S146 Y159
Enzyme Commision number ?
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:7b81, PDBe:7b81, PDBj:7b81
PDBsum7b81
PubMed33482017
UniProtC1DMX5

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