Structure of PDB 9iim Chain A Binding Site BS01

Receptor Information
>9iim Chain A (length=341) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQRIAINGFGRIGRNVLRAWFESPKQFHFEIVAINDIADVHTLVHLFKYD
STHGRFNGKVDITIENEKIYLNIQSNQRLLKVEVLQQKQPELLPWASLKI
DVVLECTGLFRSHADATRHLEAGAKRVIIGAAPFDHVDAAIVYGVNHADV
KATDQIISSVSCTTQALVPLVKIIDDAFGIETALMTEIHAVTADQSVLDH
AHRDLRRARASGQNIIPTTSSALGALKRVMPKMEDRIDGYSIRVPTINVA
AIDLTFIAQSPITVHHINELLIKASQTDYAEIMAVTDEPLVSSDFNHSPY
SLIVDLTQTMVVGHQAKVFAWYDNEWGYANRLLDLCDSFKS
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 chain9iim Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9iim Structure of the complex of erythrose-4-phosphate dehydrogenase from Acinetobacter baumannii with nicotinamide adenine dinucleotide at 2.74 A resolution.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		F9 G10 R11 I12 D36 I37 K88 T107 G130 N324
Binding residue
(residue number reindexed from 1)		F9 G10 R11 I12 D36 I37 K88 T107 G130 N324
Annotation score4
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:9iim, PDBe:9iim, PDBj:9iim
PDBsum9iim
PubMed
UniProtA0A059ZTK9

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