Structure of PDB 8y11 Chain B Binding Site BS01

Receptor Information
>8y11 Chain B (length=239) Species: 863372 (Herbaspirillum huttiense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGRLAGKTVLITAAAQGIGRASTELFAREGARVIATDISKTHLEELASIA
GVETHLLDVTDDDAIKALVAKVGTVDVLFNCAGYVAAGNILECDDKAWDF
SFNLNAKAMFHTIRAVLPGMLAKKAGSIVNIASAASSVKGVANRFAYGAS
KAAVVGLTKSVAADFVSQGIRCNAICPGTIESPSLNQRISTKSAAFVARQ
PMGRIGKAEEVAALALYLASDESNFTTGSIHMIDGGWSN
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 chain8y11 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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PDB8y11 Crystal structure of L-2-keto-3-deoxyfuconate 4-dehydrogenase reveals a unique binding mode as a alpha-furanosyl hemiketal of substrates.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		A17 Q20 I22 D41 I42 V63 C85 G87 I135 Y151 K155 P181 G182 T183 I184 S186 P187 S188
Binding residue
(residue number reindexed from 1)		A13 Q16 I18 D37 I38 V59 C81 G83 I131 Y147 K151 P177 G178 T179 I180 S182 P183 S184
Annotation score4
External links