Structure of PDB 8y4b Chain B Binding Site BS01

Receptor Information
>8y4b Chain B (length=249) Species: 863372 (Herbaspirillum huttiense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLAGKTVLITAAAQGIGRASTELFAREGARVIATDISKTHLEELASIAG
VETHLLDVTDDDAIKALVAKVGTVDVLFNCAGYVAAGNILECDDKAWDFS
FNLNAKAMFHTIRAVLPGMLAKKAGSIVNIASAASSVKGVANRFAYGASK
AAVVGLTKSVAADFVSQGIRCNAICPGTIESPSLNQRISTQAKETGKSED
EVRAAFVARQPMGRIGKAEEVAALALYLASDESNFTTGSIHMIDGGWSN
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 chain8y4b 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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PDB8y4b Crystal structure of L-2-keto-3-deoxyfuconate 4-dehydrogenase reveals a unique binding mode as a alpha-furanosyl hemiketal of substrates.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		Q20 G21 I22 D41 I42 V63 C85 G87 I135 Y151 K155 P181 G182 T183 I184 S186 S188
Binding residue
(residue number reindexed from 1)		Q15 G16 I17 D36 I37 V58 C80 G82 I130 Y146 K150 P176 G177 T178 I179 S181 S183
Annotation score4
External links