Structure of PDB 8sby Chain B Binding Site BS01

Receptor Information
>8sby Chain B (length=240) Species: 1028307 (Klebsiella aerogenes KCTC 2190) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDFHGQTVWVTGAGKGIGYATALAFVEAGANVTGFDLAFDGEGYPFATEM
LDVADADQVRDVCARLLNDIERLDVLVNAAGILRMGATDQLSAEDWQQTF
AVNVGGAFNLFQQTMAQFRRQRGGAIVTVASDAAHTPRIGMSAYGASKAA
LKSLALTVGLELAGSGVRCNLVSPGSTDTDMQAEQQRIRGFGEQFKLGIP
LGKIARPQEIANTILFLASSHASHITLQDIVVDGGSTLGA
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 chain8sby Chain B Residue 303 [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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PDB8sby Crystal Structure of 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase from Klebsiella aerogenes (NAD and sulfate bound, hexagonal form)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K18 G19 I20 D39 L40 L54 D55 V56 A82 A83 I85 V132 S134 Y147 K151 S179 T180 T182 M184
Binding residue
(residue number reindexed from 1)		K15 G16 I17 D36 L37 L51 D52 V53 A79 A80 I82 V129 S131 Y144 K148 S176 T177 T179 M181
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.28: 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008667 2,3-dihydro-2,3-dihydroxybenzoate dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0019290 siderophore biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8sby, PDBe:8sby, PDBj:8sby
PDBsum8sby
PubMed
UniProtA0A0H3FXS4

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