Structure of PDB 9iim Chain C Binding Site BS01
Receptor Information
>9iim Chain C (length=341) Species:
470
(Acinetobacter baumannii) [
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MQRIAINGFGRIGRNVLRAWFESPKQFHFEIVAINDIADVHTLVHLFKYD
STHGRFNGKVDITIENEKIYLNIQSNQRLLKVEVLQQKQPELLPWASLKI
DVVLECTGLFRSHADATRHLEAGAKRVIIGAAPFDHVDAAIVYGVNHADV
KATDQIISSVSCTTQALVPLVKIIDDAFGIETALMTEIHAVTADQSVLDH
AHRDLRRARASGQNIIPTTSSALGALKRVMPKMEDRIDGYSIRVPTINVA
AIDLTFIAQSPITVHHINELLIKASQTDYAEIMAVTDEPLVSSDFNHSPY
SLIVDLTQTMVVGHQAKVFAWYDNEWGYANRLLDLCDSFKS
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
9iim Chain C Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
9iim
Structure of the complex of erythrose-4-phosphate dehydrogenase from Acinetobacter baumannii with nicotinamide adenine dinucleotide at 2.74 A resolution.
Resolution
2.74 Å
Binding residue
(original residue number in PDB)
F9 G10 R11 I12 D36 I37 K88 C106 G130 C162 N324 Y328
Binding residue
(residue number reindexed from 1)
F9 G10 R11 I12 D36 I37 K88 C106 G130 C162 N324 Y328
Annotation score
4
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0004365
glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
GO:0016491
oxidoreductase activity
GO:0051287
NAD binding
Biological Process
GO:0006006
glucose metabolic process
Cellular Component
GO:0005829
cytosol
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:9iim
,
PDBe:9iim
,
PDBj:9iim
PDBsum
9iim
PubMed
UniProt
A0A059ZTK9
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