Structure of PDB 8shh Chain B Binding Site BS01

Receptor Information
>8shh Chain B (length=324) Species: 47853 (Micromonospora carbonacea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPRVFVAGGAGFIGSHYVRELVAGAYAGWQGCEVTVLDSLTYAGNLANLA
GVRDAVTFVRGDICDGRLLAEVLPGHDVVLNFAAETHVDRSIADSAEFLR
TNVQGVQSLMQACLTAGVPTIVQVSTDEVYGSIEAGSWSEDAPLAPNSPY
AAAKAGGDLIALAYARTYGLPVRITRCGNNYGPYQFPEKVIPLFLTRLMD
GRSVPLYGDGRNVRDWIHVADHCRGIQTVVERGASGEVYHIAGTAELTNL
ELTQHLLDAVGGSWDAVERVPDRKGHDRRYSLSDAKLRALGYAPRVPFAD
GLAETVAWYRANRHWWEPLRKQLD
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 chain8shh Chain B Residue 401 [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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PDB8shh EvdS6 is a bifunctional decarboxylase from the everninomicin gene cluster.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		G11 F12 I13 D38 S39 L40 T41 G44 D62 F82 A83 A84 T86 T101 V124 S125 Y150 K154 G178 N179
Binding residue
(residue number reindexed from 1)		G11 F12 I13 D38 S39 L40 T41 G44 D62 F82 A83 A84 T86 T101 V124 S125 Y150 K154 G178 N179
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.46: dTDP-glucose 4,6-dehydratase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008460 dTDP-glucose 4,6-dehydratase activity
GO:0016829 lyase activity
Biological Process
GO:0009225 nucleotide-sugar metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8shh, PDBe:8shh, PDBj:8shh
PDBsum8shh
PubMed37286037
UniProtA0A1C5ADV9

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