Structure of PDB 8w0o Chain A Binding Site BS01
Receptor Information
>8w0o Chain A (length=259) Species:
1423
(Bacillus subtilis) [
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MYPDLKGKVVAITGAASGLGKAMAIRFGKEQAKVVINYYSNKQDPNEVKE
EVIKAGGEAVVVQGDVTKEEDVKNIVQTAIKEFGTLDIMINNAGLENPVP
SHEMPLKDWDKVIGTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEVI
PWPLFVHYAASKGGMKLMTKTLALEYAPKGIRVNNIGPGAINTTINAEKF
ADPKQKADVESMIPMGYIGEPEEIAAVAAWLASKEASYVTGITLFADGGM
TLYPSFQAG
Ligand information
Ligand ID
NAD
InChI
InChI=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
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=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 1.5.0
c1cc(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 3.341
NC(=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 1.5.0
c1cc(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
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
8w0o Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
8w0o
Enhancing the Imine Reductase Activity of a Promiscuous Glucose Dehydrogenase for Scalable Manufacturing of a Chiral Neprilysin Inhibitor Precursor
Resolution
1.66 Å
Binding residue
(original residue number in PDB)
G14 S17 G18 L19 Y39 Q43 D65 V66 N92 A93 G94 M143 Y158 K162 P188 G189 I191 T193
Binding residue
(residue number reindexed from 1)
G14 S17 G18 L19 Y39 Q43 D65 V66 N92 A93 G94 M143 Y158 K162 P188 G189 I191 T193
Annotation score
3
Gene Ontology
Molecular Function
GO:0004316
3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0047936
glucose 1-dehydrogenase [NAD(P)+] activity
View graph for
Molecular Function
External links
PDB
RCSB:8w0o
,
PDBe:8w0o
,
PDBj:8w0o
PDBsum
8w0o
PubMed
UniProt
M9TFE3
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