Structure of PDB 9iil Chain C Binding Site BS01

Receptor Information
>9iil Chain C (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 chain9iil Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9iil Structure of the complex of erythrose-4-phosphate dehydrogenase from Acinetobacter baumannii with nicotinamide adenine dinucleotide in the presence of poly(ethylene glycol) at 2.20 A resolution
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F9 G10 R11 I12 D36 I37 K88 G130 C162 N324 Y328
Binding residue
(residue number reindexed from 1)		F9 G10 R11 I12 D36 I37 K88 G130 C162 N324 Y328
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:9iil, PDBe:9iil, PDBj:9iil
PDBsum9iil
PubMed
UniProtA0A059ZTK9

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